From 6aea28615ae569d247748acf57270b341b7dc095 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 21 Jun 2024 17:57:13 -0300 Subject: [PATCH 01/90] Added min_dist option --- src/Reweighting/Reweight.jl | 38 +++++++++++++++++++++++++--------- src/Reweighting/Reweighting.jl | 22 +++++++++++++++++++- 2 files changed, 49 insertions(+), 11 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 7fe8c7de..cbef841b 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -138,7 +138,9 @@ function reweight( simulation::Simulation, f_perturbation::Function, group_1::AbstractVector{<:Integer}, - group_2::AbstractVector{<:Integer}; + group_2::AbstractVector{<:Integer}; + min_dist::Bool = false, + n_atoms_per_molecule::AbstractVector{<:Integer} = [0,0], cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -150,15 +152,31 @@ function reweight( coordinates = positions(frame) first_coors = coordinates[group_1] second_coors = coordinates[group_2] - system = ParticleSystem( - xpositions = first_coors, - ypositions = second_coors, - unitcell = unitcell(frame), - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(i, j, sqrt(d2)/10), system) + system = nothing + if min_dist + system = minimum_distances( + xpositions = coordinates[group_1], + ypositions = coordinates[group_2], + unitcell=unitcell(frame), + cutoff = 0.1, + xn_atoms_per_molecule=n_atoms_per_molecule[1], + yn_atoms_per_molecule=n_atoms_per_molecule[2] + ) + for mindist in system + dist = mindist.d + energy_vec[iframe] += dist -> f_perturbation(dist) + end + else + system = ParticleSystem( + xpositions = first_coors, + ypositions = second_coors, + unitcell = unitcell(frame), + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(i, j, sqrt(d2)/10), system) + end end @. prob_rel_vec = exp(-(energy_vec)/k*T) prob_vec = prob_rel_vec/sum(prob_rel_vec) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 7936f252..ac99714d 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -1,7 +1,7 @@ module Reweighting using CellListMap: ParticleSystem, map_pairwise, map_pairwise! -using ..MolSimToolkit: Simulation, positions, unitcell +using ..MolSimToolkit: Simulation, positions, unitcell, minimum_distances export reweight, lennard_jones_perturbation, poly_decay_perturbation, gaussian_decay_perturbation @@ -77,4 +77,24 @@ end 0.09973413264337352 0.12988266765019355 ] +end + +@testitem "Reweighting small trajectory using minimum distances" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + + i1 = PDBTools.selindex(atoms(simulation), "index 97 or index 106") + + i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") + + sum_of_dist = reweight(simulation, (r) -> r, i1, i2; min_dist = true, n_atoms_per_molecule = [2,10], cutoff = 25.0) + @test sum_of_dist.energy ≈ [ + 1.773896547670759, 1.5923698293115915, 1.716614676290554, + 1.933003841107648, 1.602329229247863, 1.9639005665480983, + 3.573986006775934, 2.188798265022823, 2.066180657974777, + 1.6845109623700647 + ] end \ No newline at end of file From 5a72a7c8452a6524f3560583dadb0eaf1dbdcd96 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 1 Jul 2024 09:14:03 -0300 Subject: [PATCH 02/90] Fixed file functions --- src/Reweighting/Reweight.jl | 22 +++++++++++----------- src/Reweighting/Reweighting.jl | 23 +++++++++++++++-------- 2 files changed, 26 insertions(+), 19 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index cbef841b..31c7fab6 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -140,7 +140,7 @@ function reweight( group_1::AbstractVector{<:Integer}, group_2::AbstractVector{<:Integer}; min_dist::Bool = false, - n_atoms_per_molecule::AbstractVector{<:Integer} = [0,0], + n_atoms_per_molecule::Real = 0, cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -152,19 +152,19 @@ function reweight( coordinates = positions(frame) first_coors = coordinates[group_1] second_coors = coordinates[group_2] - system = nothing if min_dist - system = minimum_distances( - xpositions = coordinates[group_1], - ypositions = coordinates[group_2], + minimum_dists = minimum_distances( + xpositions = first_coors, + ypositions = second_coors, unitcell=unitcell(frame), - cutoff = 0.1, - xn_atoms_per_molecule=n_atoms_per_molecule[1], - yn_atoms_per_molecule=n_atoms_per_molecule[2] + cutoff = cutoff, + xn_atoms_per_molecule=n_atoms_per_molecule, ) - for mindist in system - dist = mindist.d - energy_vec[iframe] += dist -> f_perturbation(dist) + for mindist in minimum_dists + if mindist.within_cutoff + dist = mindist.d + energy_vec[iframe] += f_perturbation(dist) + end end else system = ParticleSystem( diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index ac99714d..8aee09b6 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -1,7 +1,8 @@ module Reweighting using CellListMap: ParticleSystem, map_pairwise, map_pairwise! -using ..MolSimToolkit: Simulation, positions, unitcell, minimum_distances +using ..MolSimToolkit: Simulation, positions, unitcell +using ..MolSimToolkit.MolecularMinimumDistances export reweight, lennard_jones_perturbation, poly_decay_perturbation, gaussian_decay_perturbation @@ -86,15 +87,21 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = PDBTools.selindex(atoms(simulation), "index 97 or index 106") + i1 = PDBTools.selindex(atoms(simulation), "resname TFE and name O") - i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") + i2 = PDBTools.selindex(atoms(simulation), "residue 7") - sum_of_dist = reweight(simulation, (r) -> r, i1, i2; min_dist = true, n_atoms_per_molecule = [2,10], cutoff = 25.0) + sum_of_dist = reweight(simulation, (r) -> r, i1, i2; min_dist = true, n_atoms_per_molecule = 7, cutoff = 10.0) @test sum_of_dist.energy ≈ [ - 1.773896547670759, 1.5923698293115915, 1.716614676290554, - 1.933003841107648, 1.602329229247863, 1.9639005665480983, - 3.573986006775934, 2.188798265022823, 2.066180657974777, - 1.6845109623700647 + 62.492586115838314, + 74.1608164984956, + 74.7700517897278, + 50.851563012130356, + 62.994684516904, + 67.27903007182715, + 81.47993128439455, + 52.87729020037196, + 63.76631345255868, + 55.55921195504992 ] end \ No newline at end of file From df65be4ae5f819dd297340f14893ba4a3f5866ad Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 1 Jul 2024 09:57:26 -0300 Subject: [PATCH 03/90] Added mindist for one set --- src/Reweighting/Reweight.jl | 41 +++++++++++++++++++++--------- src/Reweighting/Reweighting.jl | 46 ++++++++++++++++++++++++++-------- 2 files changed, 64 insertions(+), 23 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 31c7fab6..372417c5 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -109,7 +109,9 @@ This result is the energy difference between the perturbed frame and the origin function reweight( simulation::Simulation, f_perturbation::Function, - group_1::AbstractVector{<:Integer}; + group_1::AbstractVector{<:Integer}; + min_dist::Bool = false, + n_atoms_per_molecule::Real = 0, cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -120,14 +122,29 @@ function reweight( for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) first_coors = coordinates[group_1] - system = ParticleSystem( - xpositions = first_coors, - unitcell = unitcell(frame), - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(i, j, sqrt(d2)/10), system) + if min_dist + minimum_dists = SelfPairs( + xpositions = first_coors, + cutoff = cutoff, + unitcell = unitcell(frame), + xn_atoms_per_molecule = n_atoms_per_molecule + ) + for mindist in minimum_distances!(minimum_dists) + if mindist.within_cutoff + dist = mindist.d + energy_vec[iframe] += f_perturbation(dist) + end + end + else + system = ParticleSystem( + xpositions = first_coors, + unitcell = unitcell(frame), + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(i, j, sqrt(d2)/10), system) + end end @. prob_rel_vec = exp(-(energy_vec)/k*T) prob_vec = prob_rel_vec/sum(prob_rel_vec) @@ -156,10 +173,10 @@ function reweight( minimum_dists = minimum_distances( xpositions = first_coors, ypositions = second_coors, - unitcell=unitcell(frame), + unitcell = unitcell(frame), cutoff = cutoff, - xn_atoms_per_molecule=n_atoms_per_molecule, - ) + xn_atoms_per_molecule = n_atoms_per_molecule, + ) for mindist in minimum_dists if mindist.within_cutoff dist = mindist.d diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 8aee09b6..0168a58c 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -91,17 +91,41 @@ end i2 = PDBTools.selindex(atoms(simulation), "residue 7") - sum_of_dist = reweight(simulation, (r) -> r, i1, i2; min_dist = true, n_atoms_per_molecule = 7, cutoff = 10.0) + sum_of_dist = reweight(simulation, (r) -> r, i1, i2; min_dist = true, n_atoms_per_molecule = 1, cutoff = 10.0) @test sum_of_dist.energy ≈ [ - 62.492586115838314, - 74.1608164984956, - 74.7700517897278, - 50.851563012130356, - 62.994684516904, - 67.27903007182715, - 81.47993128439455, - 52.87729020037196, - 63.76631345255868, - 55.55921195504992 + 81.63048517945049, + 81.75153397197373, + 83.4725848687559, + 50.851563012130356, + 70.51272314980994, + 67.27903007182715, + 81.47993128439455, + 71.87915113998032, + 72.327486822439, + 55.55921195504992 + ] +end + +@testitem "Reweighting small trajectory using minimum distances with one set" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + + i1 = PDBTools.selindex(atoms(simulation), "resname TFE and name O") + + sum_of_dist = reweight(simulation, (r) -> r, i1; min_dist = true, n_atoms_per_molecule = 1, cutoff = 10.0) + @test sum_of_dist.energy ≈ [ + 1461.0357719672927, + 1441.135120247483, + 1459.9465255299242, + 1475.6216777213508, + 1474.9315243351775, + 1474.7965527585634, + 1452.6348409088291, + 1478.65551753013, + 1452.50720582719, + 1507.8298874600328 ] end \ No newline at end of file From 07b5d11af042f264dd4026372f0e51416ed92b78 Mon Sep 17 00:00:00 2001 From: CompatHelper Julia Date: Mon, 8 Jul 2024 01:16:09 +0000 Subject: [PATCH 04/90] CompatHelper: bump compat for TestItems to 1, (keep existing compat) --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index b4aa9a61..3d827cfe 100644 --- a/Project.toml +++ b/Project.toml @@ -51,7 +51,7 @@ Statistics = "1.9" StatsBase = "0.34" Test = "1.9" TestItemRunner = "0.2.1" -TestItems = "0.1.1" +TestItems = "0.1.1, 1" julia = "1.9" [extras] From f9ce419da31546ed2f96e709b4a6c3932e50bb16 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 23 Jul 2024 16:06:51 -0300 Subject: [PATCH 05/90] Text and version fix (not finished) --- Project.toml | 4 ++-- docs/make.jl | 2 +- docs/src/Reweighting.md | 34 +++++++++++++++++++++++----------- 3 files changed, 26 insertions(+), 14 deletions(-) diff --git a/Project.toml b/Project.toml index 3d827cfe..f0e7762a 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "MolSimToolkit" uuid = "054db54f-6694-444d-9bbb-e9ecdbfe77be" authors = ["Leandro Martinez and contributors"] -version = "1.14.1-DEV" +version = "1.16.1-DEV" [deps] AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a" @@ -31,7 +31,7 @@ Plotting = "Plots" Aqua = "0.8" AtomsBase = "0.3.4" BenchmarkTools = "1.3" -CellListMap = "0.8.30, 0.9" +CellListMap = "0.9" Chemfiles = "0.10.31" DelimitedFiles = "1.9" DocStringExtensions = "0.9" diff --git a/docs/make.jl b/docs/make.jl index d7b08b07..6ad1a9d9 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -19,7 +19,7 @@ makedocs( "Miscelaneous functions" => "miscelaneous.md", "Developer zone" => "Developer.md", "Plotting style" => "plotting_style.md", - "Simulation Reweight" => "Reweighting.md" + "Simulation Reweighting" => "Reweighting.md" ], ) deploydocs( diff --git a/docs/src/Reweighting.md b/docs/src/Reweighting.md index 3da17dd4..3cc64b81 100644 --- a/docs/src/Reweighting.md +++ b/docs/src/Reweighting.md @@ -34,40 +34,47 @@ julia> i1 = PDBTools.selindex(atoms(simulation), "resname TFE and name O") julia> i2 = PDBTools.selindex(atoms(simulation), "protein and name O") ``` +In the picture below, it is shown the interaction which will be perturbed in this system: + +!!!!INSERT FIGURE ## Setting perturbation function In order to obtain these weights, we have to use two functions: the ```reweight``` function, which will calculate each weight and the ```perturbation``` function, responsible for taking each computed distance between atomic pairs in every frame and determine the resulting energy using these distances in that particular frame based on the applied perturbation. -So, secondly, we define some "perturbation" function (here we call it ```gaussian decay```) and set up its parameters. Please, take a look at the interface: +So, secondly, we define some "perturbation" function (here we call it ```polynomial_decay```) and set up its parameters. Please, take a look at the interface: ```julia-repl -julia> gaussian_decay(r, α, β) = α*exp(-abs(β)*r^2) +julia> poly_decay_perturbation(r, α, cut) = α * ((r/cut)^2 - 1)^2 gaussian_decay (generic function with 1 method) julia> α = 5.e-3 0.005 -julia> β = 5.e-3 -0.005 +julia> cut = 10.0 +10.0 ``` -As it can be seen, the function has to receive two parameters: `r` which corresponds to the distance between two selected atoms and some parameter to account a modification and change its magnitude, here, we inserted two of them in the same function, `α`, to change the maximum value of the gaussian curve and `β`, to adjust its decay behaviour with a given value of `r`. + +As it can be seen, the function has to receive three parameters: `r` which corresponds to the distance between two selected atoms and some parameter to account a modification and change its magnitude, here, we inserted two of them in the same function, `α`, to change the maximum value of the curve (at r = 1) and `cut`, the distance `r` where the function equals zero. In the image below, we can see the curve and how it changes with different values of `α` and `cut`: + +!!! INSERT FIGURE ## Computing the new weights Finally, using the ```reweight``` function, we pass both the ```simulation``` and the last function anonymously in the input. Again, watch the interface: ```julia-repl -julia> cut_off = 12.0 -12.0 -julia> weights = reweight(simulation, (i,j,r) -> gaussian_decay(r, α, β), i1, i2; cutoff = cut_off) +julia> weights = reweight(simulation, r -> gaussian_decay(r, α, cut), i1, i2; cutoff = cut) ``` -`i and j`: if you selected two atom types, `i` will be the index for either the first, the second, the third and so on up to the last atom of the first group and `j` will be same, but now for the second one. With these two parameters, it is possible to determine every combination of two atoms, each one coming from one group, and compute the associated dsitance `r`, so that we are taking into account all interactions between these two atom types to our perturbation. However, if we are dealing with just one group, both of them are indexes for all the atoms of the selected group. Bear in mind that repeated combinations (like `i,j = 1,2 or 2,1`) will no be computed, since the `reweight` function calls the `map_pairwise!` function, from [CellListMap.jl](https://github.com/m3g/CellListMap.jl) that is able to avoid this problem. +`r`: the distance between the twos atoms -`r`: the distance between the twos atoms with indexes `i` and `j` in the selected groups. +`cutoff`: the maximum distance that will be computed between two atoms. The default value is `12.0 Å`. -`cutoff`: the maximum distance that will be computed between two atoms. The default value is `12.0` Angstrom. +!!! warning + It is highly recommended to set the same value of `cutoff` for both `perturbation` and `reweight` functions. + With this in mind, calculations will be done more quickly and you do not need to worry about your input function + behaviour above the `cutoff` value, since distances out of the perturbation range will not be computed. Once the calculations are finished, the resulted interface is shown, like the example below: ```julia-repl @@ -120,6 +127,11 @@ julia> weights.probability 0.12988266765019355 ``` +!!! tip + Note that these values (and, consequently, calculations that use them) are functions of `r`, + so in other to avoid mathematical complications, a good piece of advice is to create functions that + are continous in the closed interval from zero to the cutoff value. + ## Reference Functions ```@autodocs Modules = [MolSimToolkit.Reweighting] From 6fe7976640690cb2e74401313b961991e8bf4e68 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 23 Jul 2024 16:07:20 -0300 Subject: [PATCH 06/90] Test examples fix --- src/Reweighting/Reweight.jl | 79 +++++++----------------- src/Reweighting/Reweighting.jl | 70 ++++----------------- src/Reweighting/perturbation_examples.jl | 26 ++++---- 3 files changed, 47 insertions(+), 128 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 372417c5..988fdf5c 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -68,7 +68,7 @@ julia> i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") 1-element AbstractVector{<:Integer}: 171 -julia> sum_of_dist = reweight(simulation, (i,j,d2) -> d2, i1, i2; cutoff = 25.0) +julia> sum_of_dist = reweight(simulation, r -> r, i1, i2; cutoff = 25.0) ------------- FRAME WEIGHTS ------------- @@ -110,8 +110,6 @@ function reweight( simulation::Simulation, f_perturbation::Function, group_1::AbstractVector{<:Integer}; - min_dist::Bool = false, - n_atoms_per_molecule::Real = 0, cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -122,31 +120,16 @@ function reweight( for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) first_coors = coordinates[group_1] - if min_dist - minimum_dists = SelfPairs( - xpositions = first_coors, - cutoff = cutoff, - unitcell = unitcell(frame), - xn_atoms_per_molecule = n_atoms_per_molecule - ) - for mindist in minimum_distances!(minimum_dists) - if mindist.within_cutoff - dist = mindist.d - energy_vec[iframe] += f_perturbation(dist) - end - end - else - system = ParticleSystem( - xpositions = first_coors, - unitcell = unitcell(frame), - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(i, j, sqrt(d2)/10), system) - end + system = ParticleSystem( + xpositions = first_coors, + unitcell = unitcell(frame), + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) end - @. prob_rel_vec = exp(-(energy_vec)/k*T) + @. prob_rel_vec = exp(-energy_vec/(k*T)) prob_vec = prob_rel_vec/sum(prob_rel_vec) output = ReweightResults(prob_vec, prob_rel_vec, energy_vec) return output @@ -155,11 +138,9 @@ function reweight( simulation::Simulation, f_perturbation::Function, group_1::AbstractVector{<:Integer}, - group_2::AbstractVector{<:Integer}; - min_dist::Bool = false, - n_atoms_per_molecule::Real = 0, + group_2::AbstractVector{<:Integer}; cutoff::Real = 12.0, - k::Real = 1.0, + k::Real = 1.0, T::Real = 1.0 ) prob_vec = zeros(length(simulation)) @@ -169,33 +150,17 @@ function reweight( coordinates = positions(frame) first_coors = coordinates[group_1] second_coors = coordinates[group_2] - if min_dist - minimum_dists = minimum_distances( - xpositions = first_coors, - ypositions = second_coors, - unitcell = unitcell(frame), - cutoff = cutoff, - xn_atoms_per_molecule = n_atoms_per_molecule, - ) - for mindist in minimum_dists - if mindist.within_cutoff - dist = mindist.d - energy_vec[iframe] += f_perturbation(dist) - end - end - else - system = ParticleSystem( - xpositions = first_coors, - ypositions = second_coors, - unitcell = unitcell(frame), - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(i, j, sqrt(d2)/10), system) - end + system = ParticleSystem( + xpositions = first_coors, + ypositions = second_coors, + unitcell = unitcell(frame), + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) end - @. prob_rel_vec = exp(-(energy_vec)/k*T) + @. prob_rel_vec = exp(-energy_vec/(k*T)) prob_vec = prob_rel_vec/sum(prob_rel_vec) output = ReweightResults(prob_vec, prob_rel_vec, energy_vec) return output diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 0168a58c..5bddfcb1 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -24,7 +24,7 @@ end #Module Reweighting i2 = PDBTools.selindex(atoms(simulation), "residue 11") - sum_of_dist = reweight(simulation, (i,j,r) -> r, [i1[239]], i2; cutoff = 25.0) + sum_of_dist = reweight(simulation, r -> r/10, [i1[239]], i2; cutoff = 25.0) @test sum_of_dist.energy ≈ [7.4295543149] end @@ -39,11 +39,17 @@ end i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") - sum_of_dist = reweight(simulation, (i,j,r) -> r, i1, i2, cutoff = 25.0) + sum_of_dist = reweight(simulation, r -> r/10, i1, i2, cutoff = 25.0) @test sum_of_dist.energy ≈ [ - 1.773896547670759, 1.5923698293115915, 1.716614676290554, - 1.933003841107648, 1.602329229247863, 1.9639005665480983, - 3.573986006775934, 2.188798265022823, 2.066180657974777, + 1.773896547670759, + 1.5923698293115915, + 1.716614676290554, + 1.933003841107648, + 1.602329229247863, + 1.9639005665480983, + 3.573986006775934, + 2.188798265022823, + 2.066180657974777, 1.6845109623700647 ] end @@ -63,9 +69,7 @@ end β = 5.e-3 - cut_off = 12.0 - - probs_test = reweight(simulation, (i,j,r) -> gaussian_decay_perturbation(r, α, β), i1, i2; cutoff = cut_off) + probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, i2; cutoff = 12.0) @test probs_test.probability ≈ [ 0.08987791339898044 0.07326337222373071 @@ -78,54 +82,4 @@ end 0.09973413264337352 0.12988266765019355 ] -end - -@testitem "Reweighting small trajectory using minimum distances" begin - import PDBTools - using MolSimToolkit.Reweighting - using MolSimToolkit.Reweighting: testdir - - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - - i1 = PDBTools.selindex(atoms(simulation), "resname TFE and name O") - - i2 = PDBTools.selindex(atoms(simulation), "residue 7") - - sum_of_dist = reweight(simulation, (r) -> r, i1, i2; min_dist = true, n_atoms_per_molecule = 1, cutoff = 10.0) - @test sum_of_dist.energy ≈ [ - 81.63048517945049, - 81.75153397197373, - 83.4725848687559, - 50.851563012130356, - 70.51272314980994, - 67.27903007182715, - 81.47993128439455, - 71.87915113998032, - 72.327486822439, - 55.55921195504992 - ] -end - -@testitem "Reweighting small trajectory using minimum distances with one set" begin - import PDBTools - using MolSimToolkit.Reweighting - using MolSimToolkit.Reweighting: testdir - - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - - i1 = PDBTools.selindex(atoms(simulation), "resname TFE and name O") - - sum_of_dist = reweight(simulation, (r) -> r, i1; min_dist = true, n_atoms_per_molecule = 1, cutoff = 10.0) - @test sum_of_dist.energy ≈ [ - 1461.0357719672927, - 1441.135120247483, - 1459.9465255299242, - 1475.6216777213508, - 1474.9315243351775, - 1474.7965527585634, - 1452.6348409088291, - 1478.65551753013, - 1452.50720582719, - 1507.8298874600328 - ] end \ No newline at end of file diff --git a/src/Reweighting/perturbation_examples.jl b/src/Reweighting/perturbation_examples.jl index c11ba23d..409826ca 100644 --- a/src/Reweighting/perturbation_examples.jl +++ b/src/Reweighting/perturbation_examples.jl @@ -1,4 +1,4 @@ -#SETTING EQUATIONS FOR PERTUBATION +#FUNCTIONS FOR PERTURBATIONS #Perturbing Lennard-Jones interactions function switching_func(r, switch, cut) @@ -6,27 +6,27 @@ function switching_func(r, switch, cut) return switching end -function lennard_jones(r, sig, ep) - V = 4 * ep * ((sig/r)^12 - (sig/r)^6) +function lennard_jones(r, σ, ϵ) + V = 4 * ϵ * ((σ/r)^12 - (σ/r)^6) return V end -function lennard_jones_perturbation(r, sig1, ep1, sig2, ep2; alpha = 0.0, beta = 0.0, smooth::Bool = false, switch = 8.0, cut = 12.0) - epsilon_original = sqrt(ep1*ep2) - epsilon_perturbed = sqrt(ep1*(1+beta)*ep2) - sigma_original = (sig1 + sig2)/2 - sigma_perturbed = (sig1*(1 + alpha) + sig2)/2 - V_perturbed = (lennard_jones(r, sigma_perturbed, epsilon_perturbed) - lennard_jones(r, sigma_original, epsilon_original)) +function lennard_jones_perturbation(r, σ1, ϵ1, σ2, ϵ2; α = 0.0, β = 0.0, smooth::Bool = false, switch = 8.0, cut = 12.0) + ϵ_orig = sqrt(ϵ1*ϵ2) + ϵ_pert = (1 + β) * sqrt(ϵ1*ϵ2) + σ_orig = (σ1 + σ2)/2 + σ_pert = α * (σ1* + σ2)/2 + V_pert = (lennard_jones(r, σ_pert, ϵ_pert) - lennard_jones(r, σ_orig, ϵ_orig)) if smooth && switch < r <= cut - V_perturbed = switching_func(r,switch,cut) * V_perturbed + V_pert = switching_func(r, switch, cut) * V_pert else - V_perturbed = V_perturbed - (lennard_jones(cut, sigma_perturbed, epsilon_perturbed) - lennard_jones(cut, sigma_original, epsilon_original)) + V_pert = V_pert - (lennard_jones(cut, σ_pert, ϵ_pert) - lennard_jones(cut, σ_orig, ϵ_orig)) end return V_perturbed end #Applying a polynomial decay pertubation -poly_decay_perturbation(r, alpha, cut) = r > cut ? zero(r) : alpha*((r/cut)^2 - 1)^2 +poly_decay_perturbation(r, α, cut) = r > cut ? zero(r) : α * ((r/cut)^2 - 1)^2 #Applying a half-gaussian pertubation -gaussian_decay_perturbation(r, alpha, beta) = beta > 0 ? alpha*exp(-beta*r^2) : error("you need to insert positive values for β") \ No newline at end of file +gaussian_decay_perturbation(r, alpha, beta) = beta > 0 ? alpha*exp(-beta*r^2) : error("you need to insert positive values for β") From 2a50729d792d47711400339482aeb6692db09602 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 23 Jul 2024 16:32:33 -0300 Subject: [PATCH 07/90] Text testing --- docs/src/Reweighting.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/src/Reweighting.md b/docs/src/Reweighting.md index c6432b2a..ee57f608 100644 --- a/docs/src/Reweighting.md +++ b/docs/src/Reweighting.md @@ -76,7 +76,7 @@ julia> weights = reweight(simulation, r -> gaussian_decay(r, α, cut), i1, i2; c `cutoff`: the maximum distance that will be computed between two atoms. The default value is `12.0 Å`. -!!! warning +!!!warning It is highly recommended to set the same value of `cutoff` for both `perturbation` and `reweight` functions. With this in mind, calculations will be done more quickly and you do not need to worry about your input function behaviour above the `cutoff` value, since distances out of the perturbation range will not be computed. @@ -132,7 +132,7 @@ julia> weights.probability 0.12988266765019355 ``` -!!! tip +!!!tip Note that these values (and, consequently, calculations that use them) are functions of `r`, so in other to avoid mathematical complications, a good piece of advice is to create functions that are continous in the closed interval from zero to the cutoff value. From 55c12aa0805545380431ea8ccb4e0926a0cd91de Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 23 Jul 2024 16:39:18 -0300 Subject: [PATCH 08/90] Text fixing --- docs/src/Reweighting.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/src/Reweighting.md b/docs/src/Reweighting.md index ee57f608..a65f9493 100644 --- a/docs/src/Reweighting.md +++ b/docs/src/Reweighting.md @@ -76,7 +76,7 @@ julia> weights = reweight(simulation, r -> gaussian_decay(r, α, cut), i1, i2; c `cutoff`: the maximum distance that will be computed between two atoms. The default value is `12.0 Å`. -!!!warning +!!! warning It is highly recommended to set the same value of `cutoff` for both `perturbation` and `reweight` functions. With this in mind, calculations will be done more quickly and you do not need to worry about your input function behaviour above the `cutoff` value, since distances out of the perturbation range will not be computed. @@ -132,10 +132,10 @@ julia> weights.probability 0.12988266765019355 ``` -!!!tip +!!! tip Note that these values (and, consequently, calculations that use them) are functions of `r`, so in other to avoid mathematical complications, a good piece of advice is to create functions that - are continous in the closed interval from zero to the cutoff value. + are continous in the closed interval from zero to the cutoff value. ## Reference Functions ```@autodocs From b4e1df3cd170f524418364b9ce04af16d7de0db5 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 9 Aug 2024 12:25:37 -0300 Subject: [PATCH 09/90] function fix --- src/Reweighting/perturbation_examples.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/perturbation_examples.jl b/src/Reweighting/perturbation_examples.jl index 409826ca..6846ff50 100644 --- a/src/Reweighting/perturbation_examples.jl +++ b/src/Reweighting/perturbation_examples.jl @@ -22,7 +22,7 @@ function lennard_jones_perturbation(r, σ1, ϵ1, σ2, ϵ2; α = 0.0, β = 0.0, s else V_pert = V_pert - (lennard_jones(cut, σ_pert, ϵ_pert) - lennard_jones(cut, σ_orig, ϵ_orig)) end - return V_perturbed + return V_pert end #Applying a polynomial decay pertubation From b439ccd777d8a053f2a26e1f01ee1713d5d3f4ba Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Sep 2024 21:55:43 -0300 Subject: [PATCH 10/90] Fixed version --- Project.toml | 2 +- docs/src/Reweighting.md | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/Project.toml b/Project.toml index f0e7762a..abd48ff8 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "MolSimToolkit" uuid = "054db54f-6694-444d-9bbb-e9ecdbfe77be" authors = ["Leandro Martinez and contributors"] -version = "1.16.1-DEV" +version = "1.19.1-DEV" [deps] AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a" diff --git a/docs/src/Reweighting.md b/docs/src/Reweighting.md index a65f9493..94354694 100644 --- a/docs/src/Reweighting.md +++ b/docs/src/Reweighting.md @@ -59,7 +59,6 @@ julia> cut = 10.0 10.0 ``` - As it can be seen, the function has to receive three parameters: `r` which corresponds to the distance between two selected atoms and some parameter to account a modification and change its magnitude, here, we inserted two of them in the same function, `α`, to change the maximum value of the curve (at r = 1) and `cut`, the distance `r` where the function equals zero. In the image below, we can see the curve and how it changes with different values of `α` and `cut`: !!! INSERT FIGURE From 65c20022326d33e68d831aa2fae7d62dbbb92c05 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 10 Mar 2025 16:11:06 -0300 Subject: [PATCH 11/90] Added min dist option. Text was revised --- src/Reweighting/Reweight.jl | 115 ++++++++++++++++++++++++--------- src/Reweighting/Reweighting.jl | 32 ++++++++- 2 files changed, 114 insertions(+), 33 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 988fdf5c..83b12e84 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -17,7 +17,9 @@ end reweight( simulation::Simulation, f_perturbation::Function, - group_1::AbstractVector{<:Integer}; + group_1::AbstractVector{<:Integer}, + n_atoms_per_molecule::Int; + all_dist::Bool = false, cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -25,10 +27,13 @@ end reweight( simulation::Simulation, f_perturbation::Function, - group_1::AbstractVector{<:Integer}, - group_2::AbstractVector{<:Integer}; + group_1::AbstractVector{<:Integer}, + n_atoms_per_molecule_gp_1::Int, + group_2::AbstractVector{<:Integer}, + n_atoms_per_molecule_gp_2::Int; + all_dist::Bool = false, cutoff::Real = 12.0, - k::Real = 1.0, + k::Real = 1.0, T::Real = 1.0 ) @@ -36,11 +41,16 @@ Function that calculates the energy difference when a perturbation is applied on It returns "ReweightResults" structure that contains three results: `probability`, `relative_probability` and `energy` vectors. -The function needs a MolSimToolkit's simulation object, another function to compute the perturbation and one or two types of atoms. +The function needs a MolSimToolkit's simulation object, another function to compute the perturbation, and one or two types of atoms. Additionally, you can also define a cutoff distance, the constant "k" (in some cases, it will be Boltzmann constant) and the temperature, T, of the system. -Group_1 (and group_2) is a vector of atoms indexes, extracted, for example, from a pdb file. +group_1 (and group_2) is a vector of atoms indexes, extracted, for example, from a pdb file. + +n_atoms_per_molecule is the number of atoms per molecules of each group + +By default, only minimum distances are computed in order to perturb the system. +Using all_dist option allows the computation of all possible distances between the selected group of atoms # Example @@ -68,7 +78,7 @@ julia> i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") 1-element AbstractVector{<:Integer}: 171 -julia> sum_of_dist = reweight(simulation, r -> r, i1, i2; cutoff = 25.0) +julia> sum_of_dist = reweight(simulation, r -> r, i1, 2, i2, 1; all_dist = true, cutoff = 25.0) ------------- FRAME WEIGHTS ------------- @@ -109,7 +119,9 @@ This result is the energy difference between the perturbed frame and the origin function reweight( simulation::Simulation, f_perturbation::Function, - group_1::AbstractVector{<:Integer}; + group_1::AbstractVector{<:Integer}, + n_atoms_per_molecule::Int; + all_dist::Bool = false, cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -119,15 +131,36 @@ function reweight( energy_vec = zeros(length(simulation)) for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) - first_coors = coordinates[group_1] - system = ParticleSystem( - xpositions = first_coors, - unitcell = unitcell(frame), - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + gp_1_coord = coordinates[group_1] + system = nothing + if all_dist + system = ParticleSystem( + xpositions = gp_1_coord, + unitcell = unitcell(frame), + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + else + for mol_ind in 1:(length(gp_1_coord) ÷ n_atoms_per_molecule) + gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule + 1 : mol_ind * n_atoms_per_molecule] + gp_1_ref_list, gp_1_list,= minimum_distances( + xpositions = gp_1_coord_ref, + ypositions = gp_1_coord, + xn_atoms_per_molecule = n_atoms_per_molecule, + yn_atoms_per_molecule = n_atoms_per_molecule, + unitcell = unitcell(frame), + cutoff = cutoff + ) + for d_i in eachindex(gp_1_ref_list) + if gp_1_ref_list[d_i].within_cutoff && gp_1_ref_list[d_i].d != 0 + energy_vec[iframe] += f_perturbation(gp_1_ref_list[d_i].d) + end + end + end + end + end @. prob_rel_vec = exp(-energy_vec/(k*T)) prob_vec = prob_rel_vec/sum(prob_rel_vec) @@ -137,8 +170,11 @@ end function reweight( simulation::Simulation, f_perturbation::Function, - group_1::AbstractVector{<:Integer}, - group_2::AbstractVector{<:Integer}; + group_1::AbstractVector{<:Integer}, + n_atoms_per_molecule_gp_1::Int, + group_2::AbstractVector{<:Integer}, + n_atoms_per_molecule_gp_2::Int; + all_dist::Bool = false, cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -148,17 +184,36 @@ function reweight( energy_vec = zeros(length(simulation)) for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) - first_coors = coordinates[group_1] - second_coors = coordinates[group_2] - system = ParticleSystem( - xpositions = first_coors, - ypositions = second_coors, - unitcell = unitcell(frame), - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + gp_1_coord = coordinates[group_1] + gp_2_coord = coordinates[group_2] + if all_dist + system = ParticleSystem( + xpositions = gp_1_coord, + ypositions = gp_2_coord, + unitcell = unitcell(frame), + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + else + for mol_ind in 1:(length(gp_1_coord) ÷ n_atoms_per_molecule_gp_1) + gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule_gp_1 + 1 : mol_ind * n_atoms_per_molecule_gp_1] + gp_1_list, gp_2_list = minimum_distances( + xpositions = gp_1_coord_ref, + ypositions = gp_2_coord, + xn_atoms_per_molecule = n_atoms_per_molecule_gp_1, + yn_atoms_per_molecule = n_atoms_per_molecule_gp_2, + unitcell = unitcell(frame), + cutoff = cutoff + ) + for d_i in eachindex(gp_1_list) + if gp_1_list[d_i].within_cutoff == true && gp_1_list[d_i].d != 0 + energy_vec[iframe] += f_perturbation(gp_1_list[d_i].d) + end + end + end + end end @. prob_rel_vec = exp(-energy_vec/(k*T)) prob_vec = prob_rel_vec/sum(prob_rel_vec) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 5bddfcb1..f815ebe8 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -24,7 +24,7 @@ end #Module Reweighting i2 = PDBTools.selindex(atoms(simulation), "residue 11") - sum_of_dist = reweight(simulation, r -> r/10, [i1[239]], i2; cutoff = 25.0) + sum_of_dist = reweight(simulation, r -> r/10, [i1[239]], 1, i2, 10; all_dist = true, cutoff = 25.0) @test sum_of_dist.energy ≈ [7.4295543149] end @@ -39,7 +39,7 @@ end i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") - sum_of_dist = reweight(simulation, r -> r/10, i1, i2, cutoff = 25.0) + sum_of_dist = reweight(simulation, r -> r/10, i1, 2, i2, 1, all_dist = true, cutoff = 25.0) @test sum_of_dist.energy ≈ [ 1.773896547670759, 1.5923698293115915, @@ -69,7 +69,7 @@ end β = 5.e-3 - probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, i2; cutoff = 12.0) + probs_test = reweight(simulation, distance, i1, 1, i2, 1; all_dist = true, cutoff = 12.0) @test probs_test.probability ≈ [ 0.08987791339898044 0.07326337222373071 @@ -82,4 +82,30 @@ end 0.09973413264337352 0.12988266765019355 ] +end + +@testitem "Reweighting small trajectory min dist" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + + i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + + i2 = PDBTools.selindex(atoms(simulation), "protein") + + probs_test = reweight(simulation, r -> r, i1, 9, i2, 174; cutoff = 12.0) + @test probs_test.energy ≈ [ + 477.47530500203885 + 459.8720850333111 + 471.09562927166274 + 484.763923006718 + 436.1279250800145 + 441.9556126997521 + 759.6642496372428 + 492.2758540693646 + 361.8844625464858 + 371.2874949349868 + ] end \ No newline at end of file From 8bee276df855eea91462e23aa5353fda11481d24 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 10 Mar 2025 16:35:50 -0300 Subject: [PATCH 12/90] Fixed test --- src/Reweighting/Reweighting.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index f815ebe8..e80b734e 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -69,7 +69,7 @@ end β = 5.e-3 - probs_test = reweight(simulation, distance, i1, 1, i2, 1; all_dist = true, cutoff = 12.0) + probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, 1, i2, 1; all_dist = true, cutoff = 12.0) @test probs_test.probability ≈ [ 0.08987791339898044 0.07326337222373071 From 28373bf2358708fbbbcfcc2b5ba9595a29249d30 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 19 Mar 2025 10:53:42 -0300 Subject: [PATCH 13/90] functions rework --- src/Reweighting/Reweight.jl | 119 ++++++++++++++++++++++++++------- src/Reweighting/Reweighting.jl | 96 ++++++++++++++++++++++++-- 2 files changed, 186 insertions(+), 29 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 83b12e84..94f9fd32 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -119,16 +119,29 @@ This result is the energy difference between the perturbed frame and the origin function reweight( simulation::Simulation, f_perturbation::Function, - group_1::AbstractVector{<:Integer}, - n_atoms_per_molecule::Int; - all_dist::Bool = false, + gp::AbstractVector{<:Integer}, #Group atoms + n_mol_gp::Int; #Number of molecules of the group + all_dist::Bool = false, #Compute every possible distance option + mol_contrib::Union{String, Function, Nothing} = nothing, #Which atoms of the group we are interested? cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 ) + #Defining results vector prob_vec = zeros(length(simulation)) prob_rel_vec = zeros(length(simulation)) energy_vec = zeros(length(simulation)) + + #Number of atoms per molecule + n_atoms_per_molecule_gp = length(gp) ÷ n_mol_gp + + #Checking if PDB file and input match + check_n_mol(simulation, gp_1, n_mol_gp_1, "group") + + #Retrieving atoms from the contributions + ind_contrib = retrieve_contrib_indexes(simulation, mol_contrib, gp) + + #Performing computation for every frame for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) gp_1_coord = coordinates[group_1] @@ -145,7 +158,7 @@ function reweight( else for mol_ind in 1:(length(gp_1_coord) ÷ n_atoms_per_molecule) gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule + 1 : mol_ind * n_atoms_per_molecule] - gp_1_ref_list, gp_1_list,= minimum_distances( + gp_1_ref_list, gp_1_list = minimum_distances( xpositions = gp_1_coord_ref, ypositions = gp_1_coord, xn_atoms_per_molecule = n_atoms_per_molecule, @@ -153,39 +166,62 @@ function reweight( unitcell = unitcell(frame), cutoff = cutoff ) - for d_i in eachindex(gp_1_ref_list) - if gp_1_ref_list[d_i].within_cutoff && gp_1_ref_list[d_i].d != 0 - energy_vec[iframe] += f_perturbation(gp_1_ref_list[d_i].d) + for d_i in eachindex(gp_1_list) + if gp_1_list[d_i].within_cutoff && gp_1_list[d_i].d != 0 + if isequal(ind_contrib, gp) == false + if gp_1_list[d_i].i in (ind_contrib) && gp_1_list[d_i].j in (ind_contrib) + energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) + end + else + energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) + end end end end end - end @. prob_rel_vec = exp(-energy_vec/(k*T)) prob_vec = prob_rel_vec/sum(prob_rel_vec) output = ReweightResults(prob_vec, prob_rel_vec, energy_vec) return output end +#two group of atoms method function reweight( - simulation::Simulation, - f_perturbation::Function, - group_1::AbstractVector{<:Integer}, - n_atoms_per_molecule_gp_1::Int, - group_2::AbstractVector{<:Integer}, - n_atoms_per_molecule_gp_2::Int; - all_dist::Bool = false, - cutoff::Real = 12.0, - k::Real = 1.0, - T::Real = 1.0 + simulation::Simulation, #MolSimToolkit simulation object + perturb_func::Function, #Perturbation function + gp_1::AbstractVector{<:Integer}, #Group 1 atoms + n_mol_gp_1::Int, #Number of molecules of group 1 + gp_2::AbstractVector{<:Integer}, #Group 2 atoms + n_mol_gp_2::Int; #Number of molecules of group 2 + all_dist::Bool = false, #Compute every possible distance option + mol_1_contrib::Union{String, Function, Nothing} = nothing, #Which atoms of group 1 we are interested? + mol_2_contrib::Union{String, Function, Nothing} = nothing, #Which atoms of group 2 we are interested? + cutoff::Real = 12.0, #Cutoff distance for calculations + k::Real = 1.0, #Boltzmann constat value + T::Real = 1.0 #temperature of the system ) + #Defining results vector prob_vec = zeros(length(simulation)) prob_rel_vec = zeros(length(simulation)) energy_vec = zeros(length(simulation)) + + #Number of atoms per molecule + n_atoms_per_molecule_gp_1 = length(gp_1) ÷ n_mol_gp_1 + n_atoms_per_molecule_gp_2 = length(gp_2) ÷ n_mol_gp_2 + + #Checking if PDB file and input match + check_n_mol(simulation, gp_1, n_mol_gp_1, "group 1") + check_n_mol(simulation, gp_2, n_mol_gp_2, "group 2") + + #Retrieving atoms from the contributions + ind_contrib_1 = retrieve_contrib_indexes(simulation, mol_1_contrib, gp_1) + ind_contrib_2 = retrieve_contrib_indexes(simulation, mol_2_contrib, gp_2) + + #Performing computation for every frame for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) - gp_1_coord = coordinates[group_1] - gp_2_coord = coordinates[group_2] + gp_1_coord = coordinates[gp_1] + gp_2_coord = coordinates[gp_2] if all_dist system = ParticleSystem( xpositions = gp_1_coord, @@ -195,9 +231,9 @@ function reweight( output = 0.0, output_name = :total_energy ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) else - for mol_ind in 1:(length(gp_1_coord) ÷ n_atoms_per_molecule_gp_1) + for mol_ind in 1:n_mol_gp_1 gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule_gp_1 + 1 : mol_ind * n_atoms_per_molecule_gp_1] gp_1_list, gp_2_list = minimum_distances( xpositions = gp_1_coord_ref, @@ -207,9 +243,15 @@ function reweight( unitcell = unitcell(frame), cutoff = cutoff ) - for d_i in eachindex(gp_1_list) - if gp_1_list[d_i].within_cutoff == true && gp_1_list[d_i].d != 0 - energy_vec[iframe] += f_perturbation(gp_1_list[d_i].d) + for d_i in eachindex(gp_2_list) + if gp_2_list[d_i].within_cutoff && gp_2_list[d_i].d != 0 + if isequal(ind_contrib_1, gp_1) == false && isequal(ind_contrib_2, gp_2) == false + if gp_2_list[d_i].i in (ind_contrib_2) && gp_2_list[d_i].j in (ind_contrib_1) + energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) + end + else + energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) + end end end end @@ -250,4 +292,31 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) standard deviation = $(Statistics.std(res.energy)) """) +end + +#Checking if PDB file and input match +function check_n_mol(simulation::Simulation, atom_vec_group::AbstractVector{<:Integer}, n_mol_per_group::Int, name::String) + check = length(unique(PDBTools.residue.(simulation.atoms[atom_vec_group]))) #check number of residues (number of molecules) in PDB + division = check ÷ n_mol_per_group + quotient = mod(check, n_mol_per_group) + if division == 1 && quotient == 0 + return "Number of molecules in the system seems to be correct for $name" + elseif division != 1 && quotient == 0 + return @warn(""" + Number of molecules in the system seems to be a multiple of your input for $name. + """) + elseif quotient != 0 + return @warn(""" + The number of residues ($check) in the PDB file for $name is different than the number of molecules based on the number on the input + """) + end +end + +#Retrieving atoms from the contributions +function retrieve_contrib_indexes(simulation::Simulation, contrib_gp::Union{String, Function, Nothing}, gp::AbstractVector{<:Integer}) + if isnothing(contrib_gp) + return gp + else + return findall(i -> i in PDBTools.select(simulation.atoms, contrib_gp), simulation.atoms[gp]) + end end \ No newline at end of file diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index e80b734e..a067935d 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -1,5 +1,6 @@ module Reweighting +import PDBTools using CellListMap: ParticleSystem, map_pairwise, map_pairwise! using ..MolSimToolkit: Simulation, positions, unitcell using ..MolSimToolkit.MolecularMinimumDistances @@ -24,7 +25,8 @@ end #Module Reweighting i2 = PDBTools.selindex(atoms(simulation), "residue 11") - sum_of_dist = reweight(simulation, r -> r/10, [i1[239]], 1, i2, 10; all_dist = true, cutoff = 25.0) + sum_of_dist = reweight(simulation, r -> r/10, [i1[239]], 1, i2, 1; all_dist = true, cutoff = 25.0) + @test sum_of_dist.energy ≈ [7.4295543149] end @@ -39,7 +41,7 @@ end i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") - sum_of_dist = reweight(simulation, r -> r/10, i1, 2, i2, 1, all_dist = true, cutoff = 25.0) + sum_of_dist = reweight(simulation, r -> r/10, i1, 1, i2, 1, all_dist = true, cutoff = 25.0) @test sum_of_dist.energy ≈ [ 1.773896547670759, 1.5923698293115915, @@ -69,7 +71,7 @@ end β = 5.e-3 - probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, 1, i2, 1; all_dist = true, cutoff = 12.0) + probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, 1, i2, 1; all_dist = true) @test probs_test.probability ≈ [ 0.08987791339898044 0.07326337222373071 @@ -95,7 +97,33 @@ end i2 = PDBTools.selindex(atoms(simulation), "protein") - probs_test = reweight(simulation, r -> r, i1, 9, i2, 174; cutoff = 12.0) + probs_test = reweight(simulation, r -> r, i1, 289, i2, 1) + @test probs_test.energy ≈ [ + 477.47530500203885 + 459.8720850333111 + 471.09562927166274 + 484.763923006718 + 436.1279250800145 + 441.9556126997521 + 759.6642496372428 + 492.2758540693646 + 361.8844625464858 + 371.2874949349868 + ] +end + +@testitem "Reweighting small trajectory min dist with contributions" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + + i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + + i2 = PDBTools.selindex(atoms(simulation), "protein") + + probs_test = reweight(simulation, r -> r, i1, 289, i2, 1; mol_1_contrib = at -> at.resname == "TFE", mol_2_contrib = at -> PDBTools.isprotein(at)) @test probs_test.energy ≈ [ 477.47530500203885 459.8720850333111 @@ -108,4 +136,64 @@ end 361.8844625464858 371.2874949349868 ] +end + +@testitem "Reweighting small trajectory min dist with contributions 2" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + + i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + + i2 = PDBTools.selindex(atoms(simulation), "protein") + + c1 = at -> at.resname == "TFE" && at.name == "H" + + c2 = at -> PDBTools.isprotein(at) && at.name == "O" + + probs_test = reweight(simulation, r -> r, i1, 289, i2, 1; mol_1_contrib = c1, mol_2_contrib = c2) + @test probs_test.energy ≈ [ + 0.0 + 0.0 + 8.239321724742876 + 4.881649215140045 + 0.0 + 0.0 + 18.21051179484232 + 14.826747807218615 + 0.0 + 0.0 + ] +end + +@testitem "Reweighting small trajectory min dist with contributions 3" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + + i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + + i2 = PDBTools.selindex(atoms(simulation), "resname SOL") + + c1 = at -> at.name == "H" + + c2 = at -> at.name in ["HW1", "HW2"] + + probs_test = reweight(simulation, r -> r, i1, 289, i2, 4703; mol_1_contrib = c1, mol_2_contrib = c2) + @test probs_test.energy ≈ [ + 111083.78832237754 + 111435.30788677695 + 115309.31336585627 + 109960.47285835315 + 115367.46522696588 + 114110.87534493855 + 115304.83287464424 + 111044.93873149024 + 111135.20921166507 + 114197.60245988662 + ] end \ No newline at end of file From c4c3ce86afb40756c4d41e2296e8fddba2cdd4ab Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 20 Mar 2025 13:50:23 -0300 Subject: [PATCH 14/90] Add new options --- src/Reweighting/Reweight.jl | 16 ++++++++++++++-- 1 file changed, 14 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 94f9fd32..aaaaedeb 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -154,7 +154,13 @@ function reweight( output = 0.0, output_name = :total_energy ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + if isequal(ind_contrib, gp) == false + if system[d_i].i in (ind_contrib) && system[d_i].j in (ind_contrib) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + end + else + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + end else for mol_ind in 1:(length(gp_1_coord) ÷ n_atoms_per_molecule) gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule + 1 : mol_ind * n_atoms_per_molecule] @@ -231,7 +237,13 @@ function reweight( output = 0.0, output_name = :total_energy ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) + if isequal(ind_contrib_1, gp_1) == false && isequal(ind_contrib_2, gp_2) == false + if system[d_i].i in (ind_contrib_1) && system[d_i].j in (ind_contrib_2) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) + end + else + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) + end else for mol_ind in 1:n_mol_gp_1 gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule_gp_1 + 1 : mol_ind * n_atoms_per_molecule_gp_1] From c85980551c71be61fb4be4bbf683a0835b86ee01 Mon Sep 17 00:00:00 2001 From: "LucasV." <132286465+LV-IQ@users.noreply.github.com> Date: Thu, 20 Mar 2025 14:00:41 -0300 Subject: [PATCH 15/90] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index c5b767f8..929ebb08 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,7 @@ [![Tests](https://img.shields.io/badge/build-passing-green)](https://github.com/m3g/MolSimToolkit.jl/actions) [![Aqua QA](https://raw.githubusercontent.com/JuliaTesting/Aqua.jl/master/badge.svg)](https://github.com/JuliaTesting/Aqua.jl) -# MolSimToolkit +# MyDevMolSimToolkit [MolSimToolkit.jl](https://github.com/m3g/MolSimToolkit.jl) provides a set of tools to analyse molecular dynamics simulations, and a framework for the development of custom From 99443cdde701e2fe44690dfad49e35d361486ee6 Mon Sep 17 00:00:00 2001 From: "LucasV." <132286465+LV-IQ@users.noreply.github.com> Date: Thu, 20 Mar 2025 14:01:32 -0300 Subject: [PATCH 16/90] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 929ebb08..03f562bc 100644 --- a/README.md +++ b/README.md @@ -7,7 +7,7 @@ [MolSimToolkit.jl](https://github.com/m3g/MolSimToolkit.jl) provides a set of tools to analyse molecular dynamics simulations, and a framework for the development of custom -analysis tools. +analysis tools. This repository is a experimental version of the package for Work in Progress functionalities ## Installation From b62922f351a58dc82049be11b2e5fa4d03875dea Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Sun, 23 Mar 2025 01:58:34 -0300 Subject: [PATCH 17/90] Warn fix --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index aaaaedeb..5f310459 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -315,7 +315,7 @@ function check_n_mol(simulation::Simulation, atom_vec_group::AbstractVector{<:In return "Number of molecules in the system seems to be correct for $name" elseif division != 1 && quotient == 0 return @warn(""" - Number of molecules in the system seems to be a multiple of your input for $name. + Number of molecules in the system ($check) seems to be a multiple of your input for $name. """) elseif quotient != 0 return @warn(""" From 989c131c4d569eefb970ca9ea0afe956850bbb17 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Sun, 23 Mar 2025 22:46:52 -0300 Subject: [PATCH 18/90] Function fix --- src/Reweighting/Reweight.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 5f310459..76fd550e 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -237,7 +237,7 @@ function reweight( output = 0.0, output_name = :total_energy ) - if isequal(ind_contrib_1, gp_1) == false && isequal(ind_contrib_2, gp_2) == false + if isequal(ind_contrib_1, gp_1) == false || isequal(ind_contrib_2, gp_2) == false if system[d_i].i in (ind_contrib_1) && system[d_i].j in (ind_contrib_2) energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) end @@ -257,7 +257,7 @@ function reweight( ) for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && gp_2_list[d_i].d != 0 - if isequal(ind_contrib_1, gp_1) == false && isequal(ind_contrib_2, gp_2) == false + if isequal(ind_contrib_1, gp_1) == false || isequal(ind_contrib_2, gp_2) == false if gp_2_list[d_i].i in (ind_contrib_2) && gp_2_list[d_i].j in (ind_contrib_1) energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) end From 58f45d8f3274573ffaba5fdb819f9e049e3609d4 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 24 Mar 2025 17:19:04 -0300 Subject: [PATCH 19/90] Function Rework --- src/Reweighting/Reweight.jl | 79 ++++++++++++++++------------------ src/Reweighting/Reweighting.jl | 40 ++++++++--------- 2 files changed, 57 insertions(+), 62 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 76fd550e..2d271004 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -122,7 +122,7 @@ function reweight( gp::AbstractVector{<:Integer}, #Group atoms n_mol_gp::Int; #Number of molecules of the group all_dist::Bool = false, #Compute every possible distance option - mol_contrib::Union{String, Function, Nothing} = nothing, #Which atoms of the group we are interested? + mol_contrib::Union{String, Function} = at -> at = true, #Which atoms of the group we are interested? cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -195,13 +195,13 @@ end function reweight( simulation::Simulation, #MolSimToolkit simulation object perturb_func::Function, #Perturbation function - gp_1::AbstractVector{<:Integer}, #Group 1 atoms - n_mol_gp_1::Int, #Number of molecules of group 1 - gp_2::AbstractVector{<:Integer}, #Group 2 atoms - n_mol_gp_2::Int; #Number of molecules of group 2 + gp_1::Union{String, Function}, #Group 1 atoms + n_at_per_mol_gp_1::Int, #Number of atoms per molecule of group 1 + gp_2::Union{String, Function}, #Group 2 atoms + n_at_per_mol_gp_2::Int; #Number of atoms per molecule molecules of group 2 all_dist::Bool = false, #Compute every possible distance option - mol_1_contrib::Union{String, Function, Nothing} = nothing, #Which atoms of group 1 we are interested? - mol_2_contrib::Union{String, Function, Nothing} = nothing, #Which atoms of group 2 we are interested? + mol_1_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 1 we are interested? + mol_2_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 2 we are interested? cutoff::Real = 12.0, #Cutoff distance for calculations k::Real = 1.0, #Boltzmann constat value T::Real = 1.0 #temperature of the system @@ -210,24 +210,34 @@ function reweight( prob_vec = zeros(length(simulation)) prob_rel_vec = zeros(length(simulation)) energy_vec = zeros(length(simulation)) + + #Defining molecules indexes + gp1 = PDBTools.selindex(simulation.atoms, gp_1) + gp2 = PDBTools.selindex(simulation.atoms, gp_2) + + #Retrieving atoms from the contributions + ind_contrib_1 = findall(i -> i in PDBTools.select(simulation.atoms, mol_1_contrib), simulation.atoms[gp1]) + ind_contrib_2 = findall(i -> i in PDBTools.select(simulation.atoms, mol_2_contrib), simulation.atoms[gp2]) #Number of atoms per molecule - n_atoms_per_molecule_gp_1 = length(gp_1) ÷ n_mol_gp_1 - n_atoms_per_molecule_gp_2 = length(gp_2) ÷ n_mol_gp_2 + n_molecules_gp_1 = length(gp1) ÷ n_at_per_mol_gp_1 + n_molecules_gp_2 = length(gp2) ÷ n_at_per_mol_gp_2 #Checking if PDB file and input match - check_n_mol(simulation, gp_1, n_mol_gp_1, "group 1") - check_n_mol(simulation, gp_2, n_mol_gp_2, "group 2") - - #Retrieving atoms from the contributions - ind_contrib_1 = retrieve_contrib_indexes(simulation, mol_1_contrib, gp_1) - ind_contrib_2 = retrieve_contrib_indexes(simulation, mol_2_contrib, gp_2) + check_n_mol(simulation, gp_1, n_molecules_gp_1, "group 1") + check_n_mol(simulation, gp_2, n_molecules_gp_2, "group 2") + + #Determining if we want to computate contributions + contributions = false + if isequal(ind_contrib_1, gp_1) == false || isequal(ind_contrib_2, gp_2) == false + contributions = true + end #Performing computation for every frame for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) - gp_1_coord = coordinates[gp_1] - gp_2_coord = coordinates[gp_2] + gp_1_coord = coordinates[gp1] + gp_2_coord = coordinates[gp2] if all_dist system = ParticleSystem( xpositions = gp_1_coord, @@ -237,27 +247,21 @@ function reweight( output = 0.0, output_name = :total_energy ) - if isequal(ind_contrib_1, gp_1) == false || isequal(ind_contrib_2, gp_2) == false - if system[d_i].i in (ind_contrib_1) && system[d_i].j in (ind_contrib_2) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) - end - else - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) - end + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) else - for mol_ind in 1:n_mol_gp_1 - gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule_gp_1 + 1 : mol_ind * n_atoms_per_molecule_gp_1] + for mol_ind in 1:n_molecules_gp_1 + gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_at_per_mol_gp_1 + 1 : mol_ind * n_at_per_mol_gp_1] gp_1_list, gp_2_list = minimum_distances( xpositions = gp_1_coord_ref, ypositions = gp_2_coord, - xn_atoms_per_molecule = n_atoms_per_molecule_gp_1, - yn_atoms_per_molecule = n_atoms_per_molecule_gp_2, + xn_atoms_per_molecule = n_at_per_mol_gp_1, + yn_atoms_per_molecule = n_at_per_mol_gp_2, unitcell = unitcell(frame), cutoff = cutoff ) for d_i in eachindex(gp_2_list) - if gp_2_list[d_i].within_cutoff && gp_2_list[d_i].d != 0 - if isequal(ind_contrib_1, gp_1) == false || isequal(ind_contrib_2, gp_2) == false + if gp_2_list[d_i].within_cutoff + if contributions if gp_2_list[d_i].i in (ind_contrib_2) && gp_2_list[d_i].j in (ind_contrib_1) energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) end @@ -307,11 +311,11 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) end #Checking if PDB file and input match -function check_n_mol(simulation::Simulation, atom_vec_group::AbstractVector{<:Integer}, n_mol_per_group::Int, name::String) - check = length(unique(PDBTools.residue.(simulation.atoms[atom_vec_group]))) #check number of residues (number of molecules) in PDB +function check_n_mol(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String) + check = length(unique(PDBTools.residue.(PDBTools.select(simulation.atoms, atom_group)))) #check number of residues (number of molecules) in PDB division = check ÷ n_mol_per_group quotient = mod(check, n_mol_per_group) - if division == 1 && quotient == 0 + if (division == 1 && quotient == 0) || n_mol_per_group == 1 return "Number of molecules in the system seems to be correct for $name" elseif division != 1 && quotient == 0 return @warn(""" @@ -322,13 +326,4 @@ function check_n_mol(simulation::Simulation, atom_vec_group::AbstractVector{<:In The number of residues ($check) in the PDB file for $name is different than the number of molecules based on the number on the input """) end -end - -#Retrieving atoms from the contributions -function retrieve_contrib_indexes(simulation::Simulation, contrib_gp::Union{String, Function, Nothing}, gp::AbstractVector{<:Integer}) - if isnothing(contrib_gp) - return gp - else - return findall(i -> i in PDBTools.select(simulation.atoms, contrib_gp), simulation.atoms[gp]) - end end \ No newline at end of file diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index a067935d..e0791c68 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -21,11 +21,11 @@ end #Module Reweighting simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_one_frame.xtc") - i1 = PDBTools.selindex(atoms(simulation), "resname TFE and name O") + i1 = at -> at.resname == "TFE" && (at.resnum == 239 && at.name == "O") - i2 = PDBTools.selindex(atoms(simulation), "residue 11") + i2 = "protein and residue 11" - sum_of_dist = reweight(simulation, r -> r/10, [i1[239]], 1, i2, 1; all_dist = true, cutoff = 25.0) + sum_of_dist = reweight(simulation, r -> r/10, i1, 1, i2, 1; all_dist = true, cutoff = 25.0) @test sum_of_dist.energy ≈ [7.4295543149] end @@ -37,9 +37,9 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = PDBTools.selindex(atoms(simulation), "index 97 or index 106") + i1 = "index 97 or index 106" - i2 = PDBTools.selindex(atoms(simulation), "residue 15 and name HB3") + i2 = "residue 15 and name HB3" sum_of_dist = reweight(simulation, r -> r/10, i1, 1, i2, 1, all_dist = true, cutoff = 25.0) @test sum_of_dist.energy ≈ [ @@ -63,15 +63,15 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = PDBTools.selindex(atoms(simulation), "resname TFE and name O") + i1 = "resname TFE and name O" - i2 = PDBTools.selindex(atoms(simulation), "protein and name O") + i2 = "protein and name O" α = 5.e-3 β = 5.e-3 - probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, 1, i2, 1; all_dist = true) + probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, 1, i2, 14; all_dist = true) @test probs_test.probability ≈ [ 0.08987791339898044 0.07326337222373071 @@ -93,11 +93,11 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + i1 = "resname TFE" - i2 = PDBTools.selindex(atoms(simulation), "protein") + i2 = "protein" - probs_test = reweight(simulation, r -> r, i1, 289, i2, 1) + probs_test = reweight(simulation, r -> r, i1, 9, i2, 174) @test probs_test.energy ≈ [ 477.47530500203885 459.8720850333111 @@ -119,11 +119,11 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + i1 = "resname TFE" - i2 = PDBTools.selindex(atoms(simulation), "protein") + i2 = "protein" - probs_test = reweight(simulation, r -> r, i1, 289, i2, 1; mol_1_contrib = at -> at.resname == "TFE", mol_2_contrib = at -> PDBTools.isprotein(at)) + probs_test = reweight(simulation, r -> r, i1, 9, i2, 174; mol_1_contrib = at -> at.resname == "TFE", mol_2_contrib = at -> PDBTools.isprotein(at)) @test probs_test.energy ≈ [ 477.47530500203885 459.8720850333111 @@ -145,15 +145,15 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + i1 = "resname TFE" - i2 = PDBTools.selindex(atoms(simulation), "protein") + i2 = "protein" c1 = at -> at.resname == "TFE" && at.name == "H" c2 = at -> PDBTools.isprotein(at) && at.name == "O" - probs_test = reweight(simulation, r -> r, i1, 289, i2, 1; mol_1_contrib = c1, mol_2_contrib = c2) + probs_test = reweight(simulation, r -> r, i1, 9, i2, 174; mol_1_contrib = c1, mol_2_contrib = c2) @test probs_test.energy ≈ [ 0.0 0.0 @@ -175,15 +175,15 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = PDBTools.selindex(atoms(simulation), "resname TFE") + i1 = "resname TFE" - i2 = PDBTools.selindex(atoms(simulation), "resname SOL") + i2 = "resname SOL" c1 = at -> at.name == "H" c2 = at -> at.name in ["HW1", "HW2"] - probs_test = reweight(simulation, r -> r, i1, 289, i2, 4703; mol_1_contrib = c1, mol_2_contrib = c2) + probs_test = reweight(simulation, r -> r, i1, 9, i2, 4; mol_1_contrib = c1, mol_2_contrib = c2) @test probs_test.energy ≈ [ 111083.78832237754 111435.30788677695 From 1a50155285fffa0b591ce00d6a465ed35ec10861 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 25 Mar 2025 17:41:51 -0300 Subject: [PATCH 20/90] Function rework and example addition --- src/Reweighting/Reweight.jl | 81 ++++++++--------- src/Reweighting/Reweighting.jl | 82 ++++++++++++++++++ ...ing_reweighting_10_frames_trajectory_2.xtc | Bin 0 -> 734892 bytes 3 files changed, 117 insertions(+), 46 deletions(-) create mode 100644 src/Reweighting/test/Testing_reweighting_10_frames_trajectory_2.xtc diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 2d271004..3d11edf8 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -117,29 +117,32 @@ This result is the energy difference between the perturbed frame and the origin ``` """ function reweight( - simulation::Simulation, - f_perturbation::Function, - gp::AbstractVector{<:Integer}, #Group atoms - n_mol_gp::Int; #Number of molecules of the group + simulation::Simulation, #MolSimToolkit simulation object + perturb_func::Function, #Perturbation function + gp_1::Union{String, Function}, #Group 1 atoms + n_at_per_mol_gp::Int, #Number of atoms per molecule of group 1 all_dist::Bool = false, #Compute every possible distance option - mol_contrib::Union{String, Function} = at -> at = true, #Which atoms of the group we are interested? - cutoff::Real = 12.0, - k::Real = 1.0, - T::Real = 1.0 + mol_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 1 we are interested? + cutoff::Real = 12.0, #Cutoff distance for calculations + k::Real = 1.0, #Boltzmann constat value + T::Real = 1.0 #temperature of the system ) #Defining results vector prob_vec = zeros(length(simulation)) prob_rel_vec = zeros(length(simulation)) energy_vec = zeros(length(simulation)) - #Number of atoms per molecule - n_atoms_per_molecule_gp = length(gp) ÷ n_mol_gp + #Defining molecules indexes + gp1 = PDBTools.selindex(simulation.atoms, gp_1) - #Checking if PDB file and input match - check_n_mol(simulation, gp_1, n_mol_gp_1, "group") - #Retrieving atoms from the contributions - ind_contrib = retrieve_contrib_indexes(simulation, mol_contrib, gp) + ind_contrib = findall(i -> i in PDBTools.select(simulation.atoms, mol_contrib), simulation.atoms[gp1]) + + #Number of atoms per molecule + n_molecules_gp_1 = length(gp1) ÷ n_at_per_mol_gp + + #Checking if PDB file and input match + check_n_mol(simulation, gp_1, n_molecules_gp_1, "group") #Performing computation for every frame for (iframe, frame) in enumerate(simulation) @@ -154,16 +157,10 @@ function reweight( output = 0.0, output_name = :total_energy ) - if isequal(ind_contrib, gp) == false - if system[d_i].i in (ind_contrib) && system[d_i].j in (ind_contrib) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) - end - else - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) - end + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) else - for mol_ind in 1:(length(gp_1_coord) ÷ n_atoms_per_molecule) - gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_atoms_per_molecule + 1 : mol_ind * n_atoms_per_molecule] + for mol_ind in 1:n_molecules_gp_1 + gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_at_per_mol_gp + 1 : mol_ind * n_at_per_mol_gp] gp_1_ref_list, gp_1_list = minimum_distances( xpositions = gp_1_coord_ref, ypositions = gp_1_coord, @@ -173,14 +170,8 @@ function reweight( cutoff = cutoff ) for d_i in eachindex(gp_1_list) - if gp_1_list[d_i].within_cutoff && gp_1_list[d_i].d != 0 - if isequal(ind_contrib, gp) == false - if gp_1_list[d_i].i in (ind_contrib) && gp_1_list[d_i].j in (ind_contrib) - energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) - end - else - energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) - end + if gp_1_list[d_i].within_cutoff && gp_1_list[d_i].d != 0 && is_in(ind_contrib, gp_1_list[d_i].i) && is_in(ind_contrib, gp_1_list[d_i].j) + energy_vec[iframe] += perturb_func(gp_1_list[d_i].d) end end end @@ -218,7 +209,7 @@ function reweight( #Retrieving atoms from the contributions ind_contrib_1 = findall(i -> i in PDBTools.select(simulation.atoms, mol_1_contrib), simulation.atoms[gp1]) ind_contrib_2 = findall(i -> i in PDBTools.select(simulation.atoms, mol_2_contrib), simulation.atoms[gp2]) - + #Number of atoms per molecule n_molecules_gp_1 = length(gp1) ÷ n_at_per_mol_gp_1 n_molecules_gp_2 = length(gp2) ÷ n_at_per_mol_gp_2 @@ -226,12 +217,6 @@ function reweight( #Checking if PDB file and input match check_n_mol(simulation, gp_1, n_molecules_gp_1, "group 1") check_n_mol(simulation, gp_2, n_molecules_gp_2, "group 2") - - #Determining if we want to computate contributions - contributions = false - if isequal(ind_contrib_1, gp_1) == false || isequal(ind_contrib_2, gp_2) == false - contributions = true - end #Performing computation for every frame for (iframe, frame) in enumerate(simulation) @@ -260,14 +245,8 @@ function reweight( cutoff = cutoff ) for d_i in eachindex(gp_2_list) - if gp_2_list[d_i].within_cutoff - if contributions - if gp_2_list[d_i].i in (ind_contrib_2) && gp_2_list[d_i].j in (ind_contrib_1) - energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) - end - else - energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) - end + if gp_2_list[d_i].within_cutoff && is_in(ind_contrib_2, gp_2_list[d_i].i) && is_in(ind_contrib_1, gp_2_list[d_i].j) + energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) end end end @@ -326,4 +305,14 @@ function check_n_mol(simulation::Simulation, atom_group::Union{String, Function} The number of residues ($check) in the PDB file for $name is different than the number of molecules based on the number on the input """) end +end + +function is_in(x, i) + j = searchsortedfirst(x, i) + j > length(x) && return false + if x[j] == i + return true + else + return false + end end \ No newline at end of file diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index e0791c68..1a012335 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -196,4 +196,86 @@ end 111135.20921166507 114197.60245988662 ] +end + +@testitem "Reweighting small trajectory min dist with contributions 4" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + + i1 = "residue 4981 and name F12" + + i2 = at -> at.residue == 4981 && at.name in ["H", "H21", "H22"] + + probs_test = reweight(simulation, r -> r, i1, 1, i2, 1) + @test probs_test.energy ≈ [ + 9.79988, + 8.608059, + 8.791174, + 9.190261999999999, + 9.154655, + 9.511442, + 9.502004, + 9.15598, + 9.294438, + 9.424879, + ] atol = 1.e-4 +end + +@testitem "Reweighting small trajectory min dist with contributions 5" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + + i1 = "residue 4981 and name F12" + + i2 = at -> at.residue == 4981 && at.name in ["H", "H21", "H22"] + + c2 = at -> at.name == "H" + + probs_test = reweight(simulation, r -> r, i1, 1, i2, 1; mol_2_contrib = c2) + @test probs_test.energy ≈ [ + 4.348989, + 2.590000, + 2.735364, + 3.264019, + 4.087230, + 3.694575, + 4.272202, + 3.773232, + 3.166674, + 3.212258 + ] atol = 1.e-4 +end + +@testitem "Reweighting small trajectory min dist with contributions 5" begin + import PDBTools + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + + i1 = "residue 4981 and name F12" + + i2 = at -> at.residue == 4981 && at.name in ["H", "H21", "H22"] + + c2 = at -> at.name in ["H21", "H22"] + + probs_test = reweight(simulation, r -> r, i1, 1, i2, 1; mol_2_contrib = c2) + @test probs_test.energy ≈ [ + 5.450897, + 6.018059, + 6.05581, + 5.9262429999999995, + 5.067425, + 5.816867, + 5.229801999999999, + 5.382747999999999, + 6.127764, + 6.212621 + ] atol = 1.e-4 end \ No newline at end of file diff --git a/src/Reweighting/test/Testing_reweighting_10_frames_trajectory_2.xtc b/src/Reweighting/test/Testing_reweighting_10_frames_trajectory_2.xtc new file mode 100644 index 0000000000000000000000000000000000000000..456bb0182e799c6dd4efd17bbaab8787ff8a575f GIT binary patch literal 734892 zcmV)9K*hfR00+we08~=|000000000$vm96e00000000000000$vjjr`0000000000 z0000$veXv<08~>%dH?|b|Nox<|Nn9S|Nm(K02W&S02YV<02YM+000yK0Uo}!*AIPS z81hQrmE!t1J_ceVg(+Z0Vrj<6%w|_Kk+d`P$P7^MFE=QVNv^R71k7A$k*3Vn3fnng z?WO4xF3_Fg?7Mw2tm!hf(=BA>r76P1o*yBF9divE!q_f=_wCpOyHd2gJ6@ON)F}Ej z9DdTq8hAv{QSDWg2=Y;l`ZINk#bWAe&dezVv_33Rpg=aQKKz}j+XKdV*xrJelvB%s zvWftLpq0wj7Y?xY*BwlvSAz^W`*4+BRBKgpFtP@o$2{Q=X7Fz3&bw`_7ezXvCQ=z_ 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""") elseif quotient != 0 return @warn(""" - The number of residues ($check) in the PDB file for $name is different than the number of molecules based on the number on the input + The number of residues ($check) in the PDB file for $name is different than the number of molecules based on the number on the input ($n_mol_per_group) """) end end From 989ee7c7eb933b20219e48e8b42885e1b903e7fc Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 25 Mar 2025 18:08:57 -0300 Subject: [PATCH 22/90] Debug fix --- src/Reweighting/Reweight.jl | 31 +++++++++++++++++-------------- 1 file changed, 17 insertions(+), 14 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 6b6762e6..292f27e1 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -195,7 +195,8 @@ function reweight( mol_2_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 2 we are interested? cutoff::Real = 12.0, #Cutoff distance for calculations k::Real = 1.0, #Boltzmann constat value - T::Real = 1.0 #temperature of the system + T::Real = 1.0, #temperature of the system + debug::Bool = false ) #Defining results vector prob_vec = zeros(length(simulation)) @@ -215,8 +216,8 @@ function reweight( n_molecules_gp_2 = length(gp2) ÷ n_at_per_mol_gp_2 #Checking if PDB file and input match - check_n_mol(simulation, gp_1, n_molecules_gp_1, "group 1") - check_n_mol(simulation, gp_2, n_molecules_gp_2, "group 2") + check_n_mol(simulation, gp_1, n_molecules_gp_1, "group 1", debug) + check_n_mol(simulation, gp_2, n_molecules_gp_2, "group 2", debug) #Performing computation for every frame for (iframe, frame) in enumerate(simulation) @@ -290,20 +291,22 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) end #Checking if PDB file and input match -function check_n_mol(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String) +function check_n_mol(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String, debug::Bool) check = length(unique(PDBTools.residue.(PDBTools.select(simulation.atoms, atom_group)))) #check number of residues (number of molecules) in PDB division = check ÷ n_mol_per_group quotient = mod(check, n_mol_per_group) - if (division == 1 && quotient == 0) || n_mol_per_group == 1 - println("Number of molecules in the system seems to be correct for $name ($n_mol_per_group)") - elseif division != 1 && quotient == 0 - return @warn(""" - Number of molecules in the system ($check) seems to be a multiple of your input for $name ($n_mol_per_group). - """) - elseif quotient != 0 - return @warn(""" - The number of residues ($check) in the PDB file for $name is different than the number of molecules based on the number on the input ($n_mol_per_group) - """) + if debug + if ((division == 1 && quotient == 0) || n_mol_per_group == 1) + println("Number of molecules in the system seems to be correct for $name ($n_mol_per_group)") + elseif division != 1 && quotient == 0 + return @warn(""" + Number of molecules in the system ($check) seems to be a multiple of your input for $name ($n_mol_per_group). + """) + elseif quotient != 0 + return @warn(""" + The number of residues ($check) in the PDB file for $name is different than the number of molecules based on the number on the input ($n_mol_per_group) + """) + end end end From 579c34317b1bef6720fb5f168a2415cce2cb494f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 25 Mar 2025 18:12:51 -0300 Subject: [PATCH 23/90] . --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 292f27e1..2c449faf 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -196,7 +196,7 @@ function reweight( cutoff::Real = 12.0, #Cutoff distance for calculations k::Real = 1.0, #Boltzmann constat value T::Real = 1.0, #temperature of the system - debug::Bool = false + debug::Bool = true ) #Defining results vector prob_vec = zeros(length(simulation)) From 1cc9c9f934235ed6bfea3de1d7f1bb9d2518bb07 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 12 May 2025 12:28:34 -0300 Subject: [PATCH 24/90] Debug option --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 2c449faf..b781f815 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -142,7 +142,7 @@ function reweight( n_molecules_gp_1 = length(gp1) ÷ n_at_per_mol_gp #Checking if PDB file and input match - check_n_mol(simulation, gp_1, n_molecules_gp_1, "group") + check_n_mol(simulation, gp_1, n_molecules_gp_1, "group", debug) #Performing computation for every frame for (iframe, frame) in enumerate(simulation) From 7e8904b1f6a759759ecd71ec060ce87d1b489c0e Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 09:49:10 -0300 Subject: [PATCH 25/90] Added Dependency --- Project.toml | 2 ++ src/MolSimToolkit.jl | 1 + 2 files changed, 3 insertions(+) diff --git a/Project.toml b/Project.toml index cb311740..3e8b2d9f 100644 --- a/Project.toml +++ b/Project.toml @@ -16,6 +16,7 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" MDLovoFit_jll = "d8780812-71d7-51d3-b38b-dae269fdfcb3" MolSimToolkitShared = "aea21201-7910-416e-b888-414710bebccb" OffsetArrays = "6fe1bfb0-de20-5000-8ca7-80f57d26f881" +OrderedCollections = "bac558e1-5e72-5ebc-8fee-abe8a469f55d" PDBTools = "e29189f1-7114-4dbd-93d0-c5673a921a58" ProgressMeter = "92933f4c-e287-5a05-a399-4b506db050ca" ProteinSecondaryStructures = "c298f58b-271f-48cb-96ac-5442ca7c67d9" @@ -47,6 +48,7 @@ LinearAlgebra = "1.9" MDLovoFit_jll = "20.1" MolSimToolkitShared = "1.1.2" OffsetArrays = "1.13" +OrderedCollections = "1.8.1" PDBTools = "2.7" Plots = "1.39" ProgressMeter = "1.10" diff --git a/src/MolSimToolkit.jl b/src/MolSimToolkit.jl index bc09ec94..06f665cb 100644 --- a/src/MolSimToolkit.jl +++ b/src/MolSimToolkit.jl @@ -22,6 +22,7 @@ using LinearAlgebra: norm, cross, dot using Reexport: @reexport using ProgressMeter: Progress, next!, @showprogress using Statistics: mean +using OrderedCollections export wrap, wrap_to_first export distances From 67cba7a42d2fd47439c80ebf83cc7328ca2bd0ab Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 10:18:43 -0300 Subject: [PATCH 26/90] FullReweight addition --- src/Reweighting/Reweight.jl | 148 +++++++++++------------ src/Reweighting/Reweighting.jl | 45 ++++++- src/Reweighting/perturbation_examples.jl | 12 +- 3 files changed, 124 insertions(+), 81 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index b781f815..275edca2 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -13,13 +13,31 @@ struct ReweightResults{T<:Real} energy::Vector{T} end +struct Perturbation{F<:Function} + subgroup1::Vector{Int} + subgroup2::Vector{Int} + perturbation_function::F +end + +struct SystemPerturbations + group1::Vector{Int} + number_atoms_group1::Int + group2::Vector{Int} + number_atoms_group2::Int + perturbations::OrderedDict{Any, Perturbation} +end + +Perturbation(atoms, subgroup1::Union{String, Function}, subgroup2::Union{String, Function}, perturbation_function::Function) = + Perturbation(PDBTools.selindex(atoms, subgroup1), PDBTools.selindex(atoms, subgroup2), perturbation_function) + """ reweight( simulation::Simulation, f_perturbation::Function, - group_1::AbstractVector{<:Integer}, - n_atoms_per_molecule::Int; - all_dist::Bool = false, + group for i in eachindex(perturbations) + perturbations[i][1] = findall(i1 -> i1 in PDBTools.select(simulation.atoms, perturbations[i][1]), simulation.atoms[gp1]) + perturbations[i][2] = findall(i2 -> i2 in PDBTools.select(simulation.atoms, perturbations[i][2]), simulation.atoms[gp2]) + endist::Bool = false, cutoff::Real = 12.0, k::Real = 1.0, T::Real = 1.0 @@ -116,73 +134,6 @@ julia> sum_of_dist.energy This result is the energy difference between the perturbed frame and the original one. In this case, it is the sum of distances between the reffered atoms ``` """ -function reweight( - simulation::Simulation, #MolSimToolkit simulation object - perturb_func::Function, #Perturbation function - gp_1::Union{String, Function}, #Group 1 atoms - n_at_per_mol_gp::Int, #Number of atoms per molecule of group 1 - all_dist::Bool = false, #Compute every possible distance option - mol_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 1 we are interested? - cutoff::Real = 12.0, #Cutoff distance for calculations - k::Real = 1.0, #Boltzmann constat value - T::Real = 1.0 #temperature of the system -) - #Defining results vector - prob_vec = zeros(length(simulation)) - prob_rel_vec = zeros(length(simulation)) - energy_vec = zeros(length(simulation)) - - #Defining molecules indexes - gp1 = PDBTools.selindex(simulation.atoms, gp_1) - - #Retrieving atoms from the contributions - ind_contrib = findall(i -> i in PDBTools.select(simulation.atoms, mol_contrib), simulation.atoms[gp1]) - - #Number of atoms per molecule - n_molecules_gp_1 = length(gp1) ÷ n_at_per_mol_gp - - #Checking if PDB file and input match - check_n_mol(simulation, gp_1, n_molecules_gp_1, "group", debug) - - #Performing computation for every frame - for (iframe, frame) in enumerate(simulation) - coordinates = positions(frame) - gp_1_coord = coordinates[group_1] - system = nothing - if all_dist - system = ParticleSystem( - xpositions = gp_1_coord, - unitcell = unitcell(frame), - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + f_perturbation(sqrt(d2)), system) - else - for mol_ind in 1:n_molecules_gp_1 - gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_at_per_mol_gp + 1 : mol_ind * n_at_per_mol_gp] - gp_1_ref_list, gp_1_list = minimum_distances( - xpositions = gp_1_coord_ref, - ypositions = gp_1_coord, - xn_atoms_per_molecule = n_atoms_per_molecule, - yn_atoms_per_molecule = n_atoms_per_molecule, - unitcell = unitcell(frame), - cutoff = cutoff - ) - for d_i in eachindex(gp_1_list) - if gp_1_list[d_i].within_cutoff && gp_1_list[d_i].d != 0 && is_in(ind_contrib, gp_1_list[d_i].i) && is_in(ind_contrib, gp_1_list[d_i].j) - energy_vec[iframe] += perturb_func(gp_1_list[d_i].d) - end - end - end - end - end - @. prob_rel_vec = exp(-energy_vec/(k*T)) - prob_vec = prob_rel_vec/sum(prob_rel_vec) - output = ReweightResults(prob_vec, prob_rel_vec, energy_vec) - return output -end -#two group of atoms method function reweight( simulation::Simulation, #MolSimToolkit simulation object perturb_func::Function, #Perturbation function @@ -191,8 +142,8 @@ function reweight( gp_2::Union{String, Function}, #Group 2 atoms n_at_per_mol_gp_2::Int; #Number of atoms per molecule molecules of group 2 all_dist::Bool = false, #Compute every possible distance option - mol_1_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 1 we are interested? - mol_2_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 2 we are interested? + mol_1_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 1 are we interested? + mol_2_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 2 are we interested? cutoff::Real = 12.0, #Cutoff distance for calculations k::Real = 1.0, #Boltzmann constat value T::Real = 1.0, #temperature of the system @@ -290,8 +241,56 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) """) end +function full_reweight( + simulation::Simulation, + pert_input::SystemPerturbations; + k::Real = 1.0, + T::Real = 1.0, + cutoff::Real = 12.0, + debug::Bool = false +) + #Defining results + output = OrderedCollections.OrderedDict{Any, ReweightResults}() + prob_vec = zeros(length(simulation)) + prob_rel_vec = zeros(length(simulation)) + energy_vec = zeros(length(simulation)) + + #Number of atoms per molecule + n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 + + #Performing computation for every frame + for (iframe, frame) in enumerate(simulation) + coordinates = positions(frame) + gp_1_coord = coordinates[pert_input.group1] + gp_2_coord = coordinates[pert_input.group2] + for mol_ind in 1:n_molecules_gp1 + gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * pert_input.number_atoms_group1 + 1 : mol_ind * pert_input.number_atoms_group1] + gp_1_list, gp_2_list = minimum_distances( + xpositions = gp_1_coord_ref, + ypositions = gp_2_coord, + xn_atoms_per_molecule = pert_input.number_atoms_group1, + yn_atoms_per_molecule = pert_input.number_atoms_group2, + unitcell = unitcell(frame), + cutoff = cutoff + ) + for pk in keys(pert_input.perturbations) + energy_vec[iframe] = 0.0 + for d_i in eachindex(gp_2_list) + if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) + energy_vec[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + end + end + end + end + @. prob_rel_vec = exp(-energy_vec/(k*T)) + prob_vec = prob_rel_vec/sum(prob_rel_vec) + output[pk] = ReweightResults(prob_vec, prob_rel_vec, energy_vec) + end + return output +end + #Checking if PDB file and input match -function check_n_mol(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String, debug::Bool) +function check_input(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String, debug::Bool) check = length(unique(PDBTools.residue.(PDBTools.select(simulation.atoms, atom_group)))) #check number of residues (number of molecules) in PDB division = check ÷ n_mol_per_group quotient = mod(check, n_mol_per_group) @@ -318,4 +317,5 @@ function is_in(x, i) else return false end -end \ No newline at end of file +end + diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 1a012335..ab4107c1 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -4,8 +4,9 @@ import PDBTools using CellListMap: ParticleSystem, map_pairwise, map_pairwise! using ..MolSimToolkit: Simulation, positions, unitcell using ..MolSimToolkit.MolecularMinimumDistances +import OrderedCollections -export reweight, lennard_jones_perturbation, poly_decay_perturbation, gaussian_decay_perturbation +export reweight, full_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations const testdir = "$(@__DIR__)/test" @@ -278,4 +279,46 @@ end 6.127764, 6.212621 ] atol = 1.e-4 +end + +@testitem "Reweighting small trajectory min dist with contributions using full reweight" begin + import PDBTools + import OrderedCollections + using MolSimToolkit.Reweighting + using MolSimToolkit.Reweighting: testdir + + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + + g1 = PDBTools.selindex(simulation.atoms, "residue 4981 and name F12") + + g2 = PDBTools.selindex(simulation.atoms, at -> at.residue == 4981 && at.name in ["H", "H21", "H22"]) + + c1 = at -> at = true + + c2 = at -> at.residue == 4981 && at.name in ["H21", "H22"] + + dist(r) = r + + Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) + + input = SystemPerturbations(g1, 1, g2, 1, Dict) + + res = full_reweight(simulation, + input; + k = 1.0, + T = 1.0, + cutoff = 12.0, + ) + @test res[1].energy ≈ [ + 5.450897, + 6.018059, + 6.05581, + 5.92624299, + 5.067425, + 5.816867, + 5.22980199, + 5.38274799, + 6.127764, + 6.212621 + ] atol = 1.e-4 end \ No newline at end of file diff --git a/src/Reweighting/perturbation_examples.jl b/src/Reweighting/perturbation_examples.jl index 6846ff50..2cfc6d96 100644 --- a/src/Reweighting/perturbation_examples.jl +++ b/src/Reweighting/perturbation_examples.jl @@ -1,6 +1,6 @@ #FUNCTIONS FOR PERTURBATIONS -#Perturbing Lennard-Jones interactions +#Lennard-Jones Interactions function switching_func(r, switch, cut) switching = ((cut^2-r^2)^2*(cut^2-r^2-3*(switch^2-r^2)))/(cut^2-switch^2)^3 return switching @@ -11,7 +11,7 @@ function lennard_jones(r, σ, ϵ) return V end -function lennard_jones_perturbation(r, σ1, ϵ1, σ2, ϵ2; α = 0.0, β = 0.0, smooth::Bool = false, switch = 8.0, cut = 12.0) +function lennard_jones_perturbation(r, σ1, ϵ1, σ2, ϵ2, α, β, smooth::Bool = false, switch = 8.0, cut = 12.0) ϵ_orig = sqrt(ϵ1*ϵ2) ϵ_pert = (1 + β) * sqrt(ϵ1*ϵ2) σ_orig = (σ1 + σ2)/2 @@ -25,8 +25,8 @@ function lennard_jones_perturbation(r, σ1, ϵ1, σ2, ϵ2; α = 0.0, β = 0.0, s return V_pert end -#Applying a polynomial decay pertubation -poly_decay_perturbation(r, α, cut) = r > cut ? zero(r) : α * ((r/cut)^2 - 1)^2 +#Asymmetric Gaussian +skew(r, A, B, C, D) = 1 + A*exp(-B*(r - C)^2) / (1 + exp(D*(r - C))) -#Applying a half-gaussian pertubation -gaussian_decay_perturbation(r, alpha, beta) = beta > 0 ? alpha*exp(-beta*r^2) : error("you need to insert positive values for β") +#Gaussian Perturbation +gauss(r, α, β, μ) = 1 + α*exp(-β*(r - μ)^2) From f58565e86a3f4c0a065d56ebd918c9815d4d5983 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 10:23:33 -0300 Subject: [PATCH 27/90] Function Fix --- src/Reweighting/Reweight.jl | 6 +++--- src/Reweighting/Reweighting.jl | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 275edca2..871c86bf 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -280,11 +280,11 @@ function full_reweight( energy_vec[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) end end + @. prob_rel_vec = exp(-energy_vec/(k*T)) + prob_vec = prob_rel_vec/sum(prob_rel_vec) + output[pk] = ReweightResults(prob_vec, prob_rel_vec, energy_vec) end end - @. prob_rel_vec = exp(-energy_vec/(k*T)) - prob_vec = prob_rel_vec/sum(prob_rel_vec) - output[pk] = ReweightResults(prob_vec, prob_rel_vec, energy_vec) end return output end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index ab4107c1..ccf2337a 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -320,5 +320,5 @@ end 5.38274799, 6.127764, 6.212621 - ] atol = 1.e-4 + ] atol = 1.e-5 end \ No newline at end of file From fbac09cf2bf965bf133c837bd8fe59d93a4a4ac8 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 10:32:53 -0300 Subject: [PATCH 28/90] Function Fix --- src/Reweighting/perturbation_examples.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/perturbation_examples.jl b/src/Reweighting/perturbation_examples.jl index 2cfc6d96..9dff8195 100644 --- a/src/Reweighting/perturbation_examples.jl +++ b/src/Reweighting/perturbation_examples.jl @@ -29,4 +29,4 @@ end skew(r, A, B, C, D) = 1 + A*exp(-B*(r - C)^2) / (1 + exp(D*(r - C))) #Gaussian Perturbation -gauss(r, α, β, μ) = 1 + α*exp(-β*(r - μ)^2) +gauss(r, α, β, μ) = 1 + α*exp(-β*(r - μ)^2 From 2ab9b03d842cf50c4177a2384b842a987c28874e Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 10:33:23 -0300 Subject: [PATCH 29/90] Function fix --- src/Reweighting/perturbation_examples.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/perturbation_examples.jl b/src/Reweighting/perturbation_examples.jl index 9dff8195..2cfc6d96 100644 --- a/src/Reweighting/perturbation_examples.jl +++ b/src/Reweighting/perturbation_examples.jl @@ -29,4 +29,4 @@ end skew(r, A, B, C, D) = 1 + A*exp(-B*(r - C)^2) / (1 + exp(D*(r - C))) #Gaussian Perturbation -gauss(r, α, β, μ) = 1 + α*exp(-β*(r - μ)^2 +gauss(r, α, β, μ) = 1 + α*exp(-β*(r - μ)^2) From 6bd2d071e04d952474af3a1f5b04ce49709993e9 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 10:42:48 -0300 Subject: [PATCH 30/90] Dict fix --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 871c86bf..f4c097dc 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -24,7 +24,7 @@ struct SystemPerturbations number_atoms_group1::Int group2::Vector{Int} number_atoms_group2::Int - perturbations::OrderedDict{Any, Perturbation} + perturbations::OrderedCollections.OrderedDict{Any, Perturbation} end Perturbation(atoms, subgroup1::Union{String, Function}, subgroup2::Union{String, Function}, perturbation_function::Function) = From 12fe54d5c182c39dc3f98ba8f1988ddaac157287 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 10:51:59 -0300 Subject: [PATCH 31/90] More fixing --- src/Reweighting/Reweight.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index f4c097dc..17657da4 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -167,8 +167,8 @@ function reweight( n_molecules_gp_2 = length(gp2) ÷ n_at_per_mol_gp_2 #Checking if PDB file and input match - check_n_mol(simulation, gp_1, n_molecules_gp_1, "group 1", debug) - check_n_mol(simulation, gp_2, n_molecules_gp_2, "group 2", debug) + check_n_input(simulation, gp_1, n_molecules_gp_1, "group 1", debug) + check_n_input(simulation, gp_2, n_molecules_gp_2, "group 2", debug) #Performing computation for every frame for (iframe, frame) in enumerate(simulation) From efdd4c8bb848993bee6e0e8f46e071315b9aa27c Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 12:05:21 -0300 Subject: [PATCH 32/90] More fixing --- src/Reweighting/Reweight.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 17657da4..eed7c7aa 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -167,8 +167,8 @@ function reweight( n_molecules_gp_2 = length(gp2) ÷ n_at_per_mol_gp_2 #Checking if PDB file and input match - check_n_input(simulation, gp_1, n_molecules_gp_1, "group 1", debug) - check_n_input(simulation, gp_2, n_molecules_gp_2, "group 2", debug) + check_input(simulation, gp_1, n_molecules_gp_1, "group 1", debug) + check_input(simulation, gp_2, n_molecules_gp_2, "group 2", debug) #Performing computation for every frame for (iframe, frame) in enumerate(simulation) From 85b6f560cd6217ece0002ae9befd6a15f8adaed9 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 12:14:39 -0300 Subject: [PATCH 33/90] Removed one test --- src/Reweighting/Reweighting.jl | 32 +------------------------------- 1 file changed, 1 insertion(+), 31 deletions(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index ccf2337a..36fc2e95 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -6,7 +6,7 @@ using ..MolSimToolkit: Simulation, positions, unitcell using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections -export reweight, full_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations +export reweight, full_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, gauss const testdir = "$(@__DIR__)/test" @@ -57,36 +57,6 @@ end ] end -@testitem "Reweighting small trajectory probs" begin - import PDBTools - using MolSimToolkit.Reweighting - using MolSimToolkit.Reweighting: testdir - - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - - i1 = "resname TFE and name O" - - i2 = "protein and name O" - - α = 5.e-3 - - β = 5.e-3 - - probs_test = reweight(simulation, r -> gaussian_decay_perturbation(r/10, α, β), i1, 1, i2, 14; all_dist = true) - @test probs_test.probability ≈ [ - 0.08987791339898044 - 0.07326337222373071 - 0.0973116226496827 - 0.10965810145525891 - 0.09829891590498603 - 0.0916792371461855 - 0.08548699059703141 - 0.12480704633057726 - 0.09973413264337352 - 0.12988266765019355 - ] -end - @testitem "Reweighting small trajectory min dist" begin import PDBTools using MolSimToolkit.Reweighting From a1d94265e341fb5ae64abf83dbc06bb83c9875f1 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 12:35:21 -0300 Subject: [PATCH 34/90] Added package --- src/MolSimToolkit.jl | 1 + 1 file changed, 1 insertion(+) diff --git a/src/MolSimToolkit.jl b/src/MolSimToolkit.jl index 06f665cb..fa7be47f 100644 --- a/src/MolSimToolkit.jl +++ b/src/MolSimToolkit.jl @@ -22,6 +22,7 @@ using LinearAlgebra: norm, cross, dot using Reexport: @reexport using ProgressMeter: Progress, next!, @showprogress using Statistics: mean +using Printf: @sprintf using OrderedCollections export wrap, wrap_to_first From 5f4fc631176244459616eed2a7740a1523a9d2bd Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 12:49:26 -0300 Subject: [PATCH 35/90] Fix --- src/Reweighting/Reweight.jl | 8 +++++--- src/Reweighting/Reweighting.jl | 2 +- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index eed7c7aa..3907a2ba 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -173,13 +173,14 @@ function reweight( #Performing computation for every frame for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) + uc = unitcell(frame) gp_1_coord = coordinates[gp1] gp_2_coord = coordinates[gp2] if all_dist system = ParticleSystem( xpositions = gp_1_coord, ypositions = gp_2_coord, - unitcell = unitcell(frame), + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, cutoff = cutoff, output = 0.0, output_name = :total_energy @@ -193,7 +194,7 @@ function reweight( ypositions = gp_2_coord, xn_atoms_per_molecule = n_at_per_mol_gp_1, yn_atoms_per_molecule = n_at_per_mol_gp_2, - unitcell = unitcell(frame), + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, cutoff = cutoff ) for d_i in eachindex(gp_2_list) @@ -261,6 +262,7 @@ function full_reweight( #Performing computation for every frame for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) + uc = unitcell(frame) gp_1_coord = coordinates[pert_input.group1] gp_2_coord = coordinates[pert_input.group2] for mol_ind in 1:n_molecules_gp1 @@ -270,7 +272,7 @@ function full_reweight( ypositions = gp_2_coord, xn_atoms_per_molecule = pert_input.number_atoms_group1, yn_atoms_per_molecule = pert_input.number_atoms_group2, - unitcell = unitcell(frame), + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, cutoff = cutoff ) for pk in keys(pert_input.perturbations) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 36fc2e95..bd70d7da 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -1,6 +1,6 @@ module Reweighting -import PDBTools +using LinearAlgebra: diag using CellListMap: ParticleSystem, map_pairwise, map_pairwise! using ..MolSimToolkit: Simulation, positions, unitcell using ..MolSimToolkit.MolecularMinimumDistances From 299205930c60798eafa67e51e7b2ca0f841df5d2 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Tue, 17 Jun 2025 12:53:44 -0300 Subject: [PATCH 36/90] fix --- src/Reweighting/Reweighting.jl | 1 + 1 file changed, 1 insertion(+) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index bd70d7da..f7c5108d 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -5,6 +5,7 @@ using CellListMap: ParticleSystem, map_pairwise, map_pairwise! using ..MolSimToolkit: Simulation, positions, unitcell using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections +import PDBTools export reweight, full_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, gauss From 79584da655064d8d8081e02f561a72257b3a9609 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 18 Jun 2025 13:22:18 -0300 Subject: [PATCH 37/90] Additional resources for debugging --- src/Reweighting/Reweight.jl | 55 ++++++++++++++++++++++++------------- 1 file changed, 36 insertions(+), 19 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 3907a2ba..9e187dfa 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -242,13 +242,14 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) """) end -function full_reweight( +function multiple_perturbations_reweight( simulation::Simulation, pert_input::SystemPerturbations; + all_dist::Bool = false k::Real = 1.0, T::Real = 1.0, cutoff::Real = 12.0, - debug::Bool = false + debug::Bool = false, ) #Defining results output = OrderedCollections.OrderedDict{Any, ReweightResults}() @@ -261,30 +262,46 @@ function full_reweight( #Performing computation for every frame for (iframe, frame) in enumerate(simulation) - coordinates = positions(frame) - uc = unitcell(frame) gp_1_coord = coordinates[pert_input.group1] gp_2_coord = coordinates[pert_input.group2] - for mol_ind in 1:n_molecules_gp1 - gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * pert_input.number_atoms_group1 + 1 : mol_ind * pert_input.number_atoms_group1] - gp_1_list, gp_2_list = minimum_distances( - xpositions = gp_1_coord_ref, + coordinates = positions(frame) + uc = unitcell(frame) + if all_distances #WIP + system = ParticleSystem( + xpositions = gp_1_coord, ypositions = gp_2_coord, - xn_atoms_per_molecule = pert_input.number_atoms_group1, - yn_atoms_per_molecule = pert_input.number_atoms_group2, unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, - cutoff = cutoff + cutoff = cutoff, + output = 0.0, + output_name = :total_energy ) - for pk in keys(pert_input.perturbations) - energy_vec[iframe] = 0.0 - for d_i in eachindex(gp_2_list) - if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - energy_vec[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) #WIP + else + for mol_ind in 1:n_molecules_gp1 + gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * pert_input.number_atoms_group1 + 1 : mol_ind * pert_input.number_atoms_group1] + gp_1_list, gp_2_list = minimum_distances( + xpositions = gp_1_coord_ref, + ypositions = gp_2_coord, + xn_atoms_per_molecule = pert_input.number_atoms_group1, + yn_atoms_per_molecule = pert_input.number_atoms_group2, + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, + cutoff = cutoff + ) + for pk in keys(pert_input.perturbations) + println("Performing calculations using key $(pk)") + energy_vec[iframe] = 0.0 + computed_distances = 0.0 + for d_i in eachindex(gp_2_list) + if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) + computed_distances += 1 + energy_vec[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + end end + println("Total computed distances for frame $iframe: $computed_distances") + @. prob_rel_vec = exp(-energy_vec/(k*T)) + prob_vec = prob_rel_vec/sum(prob_rel_vec) + output[pk] = ReweightResults(prob_vec, prob_rel_vec, energy_vec) end - @. prob_rel_vec = exp(-energy_vec/(k*T)) - prob_vec = prob_rel_vec/sum(prob_rel_vec) - output[pk] = ReweightResults(prob_vec, prob_rel_vec, energy_vec) end end end From 0326057c9a656d4d1973aab78c06caca9748221e Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 18 Jun 2025 13:27:41 -0300 Subject: [PATCH 38/90] Fix --- src/Reweighting/Reweight.jl | 4 ++-- src/Reweighting/Reweighting.jl | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 9e187dfa..7e85dbc1 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -245,7 +245,7 @@ end function multiple_perturbations_reweight( simulation::Simulation, pert_input::SystemPerturbations; - all_dist::Bool = false + all_distances::Bool = false, k::Real = 1.0, T::Real = 1.0, cutoff::Real = 12.0, @@ -262,9 +262,9 @@ function multiple_perturbations_reweight( #Performing computation for every frame for (iframe, frame) in enumerate(simulation) + coordinates = positions(frame) gp_1_coord = coordinates[pert_input.group1] gp_2_coord = coordinates[pert_input.group2] - coordinates = positions(frame) uc = unitcell(frame) if all_distances #WIP system = ParticleSystem( diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index f7c5108d..5f35a76e 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -7,7 +7,7 @@ using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections import PDBTools -export reweight, full_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, gauss +export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, gauss const testdir = "$(@__DIR__)/test" @@ -274,7 +274,7 @@ end input = SystemPerturbations(g1, 1, g2, 1, Dict) - res = full_reweight(simulation, + res = multiple_perturbations_reweight(simulation, input; k = 1.0, T = 1.0, From 958f6ad269f5ad813e9c6385776c80e3bd4151d5 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 18 Jun 2025 13:56:54 -0300 Subject: [PATCH 39/90] Fix --- src/Reweighting/Reweight.jl | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 7e85dbc1..5078630d 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -252,11 +252,11 @@ function multiple_perturbations_reweight( debug::Bool = false, ) #Defining results - output = OrderedCollections.OrderedDict{Any, ReweightResults}() prob_vec = zeros(length(simulation)) prob_rel_vec = zeros(length(simulation)) energy_vec = zeros(length(simulation)) - + output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => ReweightResults(prob_vec, prob_rel_vec, energy_vec) for i in keys(pert_input.perturbations)) + #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 @@ -294,17 +294,18 @@ function multiple_perturbations_reweight( for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) computed_distances += 1 - energy_vec[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) end end println("Total computed distances for frame $iframe: $computed_distances") - @. prob_rel_vec = exp(-energy_vec/(k*T)) - prob_vec = prob_rel_vec/sum(prob_rel_vec) - output[pk] = ReweightResults(prob_vec, prob_rel_vec, energy_vec) end end end end + for pk in keys(output) + [output[pk].relative_probability[i] = exp(-output[pk].energy[i]/(k*T)) for i in eachindex(output[pk].relative_probability)] + [output[pk].probability[i] = output[pk].relative_probability[i]/sum(output[pk].relative_probability) for i in eachindex(output[pk].probability)] + end return output end From 5c728eb364e94d16c826abaf7ab3ff443a2d4534 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 18 Jun 2025 16:43:51 -0300 Subject: [PATCH 40/90] Fix --- src/Reweighting/Reweight.jl | 11 ++++------- src/Reweighting/Reweighting.jl | 2 +- 2 files changed, 5 insertions(+), 8 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 5078630d..e3d3c50f 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -252,10 +252,7 @@ function multiple_perturbations_reweight( debug::Bool = false, ) #Defining results - prob_vec = zeros(length(simulation)) - prob_rel_vec = zeros(length(simulation)) - energy_vec = zeros(length(simulation)) - output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => ReweightResults(prob_vec, prob_rel_vec, energy_vec) for i in keys(pert_input.perturbations)) + output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => ReweightResults(zeros(length(simulation)), zeros(length(simulation)), zeros(length(simulation))) for i in keys(pert_input.perturbations)) #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 @@ -289,7 +286,6 @@ function multiple_perturbations_reweight( ) for pk in keys(pert_input.perturbations) println("Performing calculations using key $(pk)") - energy_vec[iframe] = 0.0 computed_distances = 0.0 for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) @@ -297,14 +293,15 @@ function multiple_perturbations_reweight( output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) end end + println("output energy: $(output[pk].energy[iframe])") println("Total computed distances for frame $iframe: $computed_distances") end end end end for pk in keys(output) - [output[pk].relative_probability[i] = exp(-output[pk].energy[i]/(k*T)) for i in eachindex(output[pk].relative_probability)] - [output[pk].probability[i] = output[pk].relative_probability[i]/sum(output[pk].relative_probability) for i in eachindex(output[pk].probability)] + [output[pk].relative_probability[i] = exp(-output[pk].energy[i]/(k*T)) for i in eachindex(output[pk].relative_probability)] + [output[pk].probability[i] = output[pk].relative_probability[i]/sum(output[pk].relative_probability) for i in eachindex(output[pk].probability)] end return output end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 5f35a76e..f39784f7 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -270,7 +270,7 @@ end dist(r) = r - Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) + Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist), 2 => Perturbation(simulation.atoms, c1, c1, dist)) input = SystemPerturbations(g1, 1, g2, 1, Dict) From 05416946253667147ecd921e47f687ac68310b6f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 18 Jun 2025 16:56:51 -0300 Subject: [PATCH 41/90] Fix --- src/Reweighting/Reweight.jl | 16 +++++++++++----- src/Reweighting/Reweighting.jl | 2 +- 2 files changed, 12 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index e3d3c50f..78e5509f 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -285,16 +285,22 @@ function multiple_perturbations_reweight( cutoff = cutoff ) for pk in keys(pert_input.perturbations) - println("Performing calculations using key $(pk)") - computed_distances = 0.0 + if debug + println("Performing calculations using key $(pk)") + computed_distances = 0.0 + end for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - computed_distances += 1 + if debug + computed_distances += 1 + end output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) end end - println("output energy: $(output[pk].energy[iframe])") - println("Total computed distances for frame $iframe: $computed_distances") + if debug + println("output energy: $(output[pk].energy[iframe])") + println("Total computed distances for frame $iframe: $computed_distances") + end end end end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index f39784f7..5f35a76e 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -270,7 +270,7 @@ end dist(r) = r - Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist), 2 => Perturbation(simulation.atoms, c1, c1, dist)) + Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) input = SystemPerturbations(g1, 1, g2, 1, Dict) From f6e18e01aece4a017ad68cc3d09a16a76afd295a Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 19 Jun 2025 15:14:23 -0300 Subject: [PATCH 42/90] Added show progress option --- src/Reweighting/Reweight.jl | 18 ++++++++++++++++-- 1 file changed, 16 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 78e5509f..7ed003e5 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -249,6 +249,7 @@ function multiple_perturbations_reweight( k::Real = 1.0, T::Real = 1.0, cutoff::Real = 12.0, + show_progress::Bool = false, debug::Bool = false, ) #Defining results @@ -285,9 +286,11 @@ function multiple_perturbations_reweight( cutoff = cutoff ) for pk in keys(pert_input.perturbations) - if debug + if show_progress || debug println("Performing calculations using key $(pk)") - computed_distances = 0.0 + if debug + computed_distances = 0 + end end for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) @@ -312,6 +315,17 @@ function multiple_perturbations_reweight( return output end +#Convert Results to DataFrames +function conv_to_df(result_dict, δ, ints) + prob_df = DataFrame("Int" => δ) + rel_prob_df = DataFrame("Int" => δ) + eng_df = DataFrame("Int" => δ) + [prob_df[!, k] = [result_dict[i+9*(k-1)].probability for i in 1:length(δ)] for k in 1:ints] + [rel_prob_df[!, k] = [result_dict[i+9*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:ints] + [eng_df[!, k] = [result_dict[i+9*(k-1)].energy for i in 1:length(δ)] for k in 1:ints] + return prob_df, rel_prob_df, eng_df +end + #Checking if PDB file and input match function check_input(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String, debug::Bool) check = length(unique(PDBTools.residue.(PDBTools.select(simulation.atoms, atom_group)))) #check number of residues (number of molecules) in PDB From a2c69754ed37d17e83302f16cee376412e999712 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 26 Jun 2025 14:27:14 -0300 Subject: [PATCH 43/90] Added Coordination number result --- src/Reweighting/Reweight.jl | 31 +++++++++++++++++++------------ src/Reweighting/Reweighting.jl | 1 + 2 files changed, 20 insertions(+), 12 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 7ed003e5..37061429 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -11,6 +11,7 @@ struct ReweightResults{T<:Real} probability::Vector{T} relative_probability::Vector{T} energy::Vector{T} + distances::Vector{T} end struct Perturbation{F<:Function} @@ -153,7 +154,7 @@ function reweight( prob_vec = zeros(length(simulation)) prob_rel_vec = zeros(length(simulation)) energy_vec = zeros(length(simulation)) - + distances_vec = zeros(length(simulation)) #Defining molecules indexes gp1 = PDBTools.selindex(simulation.atoms, gp_1) gp2 = PDBTools.selindex(simulation.atoms, gp_2) @@ -207,7 +208,7 @@ function reweight( end @. prob_rel_vec = exp(-energy_vec/(k*T)) prob_vec = prob_rel_vec/sum(prob_rel_vec) - output = ReweightResults(prob_vec, prob_rel_vec, energy_vec) + output = ReweightResults(prob_vec, prob_rel_vec, energy_vec, distances_vec) return output end @@ -253,8 +254,16 @@ function multiple_perturbations_reweight( debug::Bool = false, ) #Defining results - output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => ReweightResults(zeros(length(simulation)), zeros(length(simulation)), zeros(length(simulation))) for i in keys(pert_input.perturbations)) - + output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => + ReweightResults( + zeros(length(simulation)), + zeros(length(simulation)), + zeros(length(simulation)), + zeros(length(simulation))) + for i in keys(pert_input.perturbations)) + #setting max value for perturbations + tol = [findmax(abs.(pert_input.perturbations[pk].perturbation_function.(collect(range(0, step=4/1000, length=1001)))))[1]./1000 for pk in keys(pert_input.perturbations)] + #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 @@ -286,18 +295,16 @@ function multiple_perturbations_reweight( cutoff = cutoff ) for pk in keys(pert_input.perturbations) - if show_progress || debug - println("Performing calculations using key $(pk)") - if debug - computed_distances = 0 - end + computed_distances = 0 + if (show_progress || debug) && iframe == length(simulation) + println("Performed calculations using key $(pk)") end for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - if debug - computed_distances += 1 - end output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + if output[pk].energy[iframe] > tol[pk] + output[pk].distances[iframe] += 1 + end end end if debug diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 5f35a76e..f68b0110 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -279,6 +279,7 @@ end k = 1.0, T = 1.0, cutoff = 12.0, + show_progress = true ) @test res[1].energy ≈ [ 5.450897, From ea3eab431e34c992fec4e72bfc938d3fbceb552f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 26 Jun 2025 14:35:20 -0300 Subject: [PATCH 44/90] Function Fix --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 37061429..df72bd0e 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -302,7 +302,7 @@ function multiple_perturbations_reweight( for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - if output[pk].energy[iframe] > tol[pk] + if abs(output[pk].energy[iframe]) > tol[pk] output[pk].distances[iframe] += 1 end end From e428428b0bcabf85a7afe3128238d431b4be655f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 26 Jun 2025 14:43:01 -0300 Subject: [PATCH 45/90] Fixxed dataframe conversion --- src/Reweighting/Reweight.jl | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index df72bd0e..b2e94a2a 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -327,10 +327,12 @@ function conv_to_df(result_dict, δ, ints) prob_df = DataFrame("Int" => δ) rel_prob_df = DataFrame("Int" => δ) eng_df = DataFrame("Int" => δ) + dists_df = DataFrame("Int" => δ) [prob_df[!, k] = [result_dict[i+9*(k-1)].probability for i in 1:length(δ)] for k in 1:ints] [rel_prob_df[!, k] = [result_dict[i+9*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:ints] [eng_df[!, k] = [result_dict[i+9*(k-1)].energy for i in 1:length(δ)] for k in 1:ints] - return prob_df, rel_prob_df, eng_df + [dists_df[!, k] = [result_dict[i+9*(k-1)].distances for i in 1:length(δ)] for k in 1:ints] + return prob_df, rel_prob_df, eng_df, dists_df end #Checking if PDB file and input match From 27e42c3129f3fdc973e1e39126aa25310e429d87 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 26 Jun 2025 14:52:44 -0300 Subject: [PATCH 46/90] Add function export --- src/Reweighting/Reweighting.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index f68b0110..c61d54f7 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -7,7 +7,7 @@ using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections import PDBTools -export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, gauss +export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, gauss, conv_to_df const testdir = "$(@__DIR__)/test" From a812eb72818207da8d3072c1bb9fac22cfb68a98 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 26 Jun 2025 14:59:29 -0300 Subject: [PATCH 47/90] More fix --- src/Reweighting/Reweight.jl | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index b2e94a2a..334e00a2 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -323,15 +323,21 @@ function multiple_perturbations_reweight( end #Convert Results to DataFrames -function conv_to_df(result_dict, δ, ints) +function conv_to_df(result_dict, δ; int_names = nothing) prob_df = DataFrame("Int" => δ) rel_prob_df = DataFrame("Int" => δ) eng_df = DataFrame("Int" => δ) - dists_df = DataFrame("Int" => δ) - [prob_df[!, k] = [result_dict[i+9*(k-1)].probability for i in 1:length(δ)] for k in 1:ints] - [rel_prob_df[!, k] = [result_dict[i+9*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:ints] - [eng_df[!, k] = [result_dict[i+9*(k-1)].energy for i in 1:length(δ)] for k in 1:ints] - [dists_df[!, k] = [result_dict[i+9*(k-1)].distances for i in 1:length(δ)] for k in 1:ints] + if int_names !== nothing + [prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [rel_prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [eng_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [dists_df[!,int_names[k]] = [result_dict[i+length(δ)*(k-1)].distances for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + else + [prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [rel_prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [eng_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [dists_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].distances for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + end return prob_df, rel_prob_df, eng_df, dists_df end From 53c1d70e34ee47aaaf816b9c440cd67ff3d5936f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 26 Jun 2025 15:06:05 -0300 Subject: [PATCH 48/90] Fix --- src/Reweighting/Reweight.jl | 1 + 1 file changed, 1 insertion(+) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 334e00a2..b441714b 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -327,6 +327,7 @@ function conv_to_df(result_dict, δ; int_names = nothing) prob_df = DataFrame("Int" => δ) rel_prob_df = DataFrame("Int" => δ) eng_df = DataFrame("Int" => δ) + dists_df = DataFrame("Int" => δ) if int_names !== nothing [prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] [rel_prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] From 0469fa7aa50e534aa9045d75e07b337676da50ea Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 30 Jun 2025 16:50:20 -0300 Subject: [PATCH 49/90] Small Rework --- src/Reweighting/Reweight.jl | 48 ++++++++++++++++++------------------- 1 file changed, 24 insertions(+), 24 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index b441714b..38b05d7a 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -28,9 +28,30 @@ struct SystemPerturbations perturbations::OrderedCollections.OrderedDict{Any, Perturbation} end +# Perturbation(atoms, subgroup1::Union{String, Function}, subgroup2::Union{String, Function}, perturbation_function::Function) = Perturbation(PDBTools.selindex(atoms, subgroup1), PDBTools.selindex(atoms, subgroup2), perturbation_function) +#Convert Results to DataFrames +function conv_to_df(result_dict, δ; int_names = nothing) + prob_df = DataFrame("Int" => δ) + rel_prob_df = DataFrame("Int" => δ) + eng_df = DataFrame("Int" => δ) + dists_dict = OrderedDict{Any, Vector{Int64}}() + if int_names !== nothing + [prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [rel_prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [eng_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [dists_dict[int_names[k]] = Int.(result_dict[(k-1)*length(δ) + 1].distances) for k in 1:(length(result_dict) ÷ length(δ))] + else + [prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [rel_prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [eng_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] + [dists_dict[k] = Int.(result_dict[(k-1)*length(δ) + 1].distances) for k in 1:(length(result_dict) ÷ length(δ))] + end + return prob_df, rel_prob_df, eng_df, dists_dict +end + """ reweight( simulation::Simulation, @@ -301,10 +322,9 @@ function multiple_perturbations_reweight( end for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - if abs(output[pk].energy[iframe]) > tol[pk] - output[pk].distances[iframe] += 1 - end + eng = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + output[pk].energy[iframe] += eng > tol[pk] ? eng : 0 + output[pk].distances[iframe] += eng > tol[pk] ? 1 : 0 end end if debug @@ -322,26 +342,6 @@ function multiple_perturbations_reweight( return output end -#Convert Results to DataFrames -function conv_to_df(result_dict, δ; int_names = nothing) - prob_df = DataFrame("Int" => δ) - rel_prob_df = DataFrame("Int" => δ) - eng_df = DataFrame("Int" => δ) - dists_df = DataFrame("Int" => δ) - if int_names !== nothing - [prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [rel_prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [eng_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [dists_df[!,int_names[k]] = [result_dict[i+length(δ)*(k-1)].distances for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - else - [prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [rel_prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [eng_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [dists_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].distances for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - end - return prob_df, rel_prob_df, eng_df, dists_df -end - #Checking if PDB file and input match function check_input(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String, debug::Bool) check = length(unique(PDBTools.residue.(PDBTools.select(simulation.atoms, atom_group)))) #check number of residues (number of molecules) in PDB From 87035dc2b5f57ca2f3c0510d635006217721108d Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 2 Jul 2025 15:36:04 -0300 Subject: [PATCH 50/90] Small fix --- src/Reweighting/Reweight.jl | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 38b05d7a..78a0f5ee 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -281,9 +281,13 @@ function multiple_perturbations_reweight( zeros(length(simulation)), zeros(length(simulation)), zeros(length(simulation))) - for i in keys(pert_input.perturbations)) + for i in keys(pert_input.perturbations) + ) + #setting max value for perturbations - tol = [findmax(abs.(pert_input.perturbations[pk].perturbation_function.(collect(range(0, step=4/1000, length=1001)))))[1]./1000 for pk in keys(pert_input.perturbations)] + tol = [findmax(abs.(pert_input.perturbations[pk].perturbation_function.(collect(range(0, step=cutoff/1000, length=1001)))))[1]./1000 for pk in keys(pert_input.perturbations)] + computed_distances = 0 + computed_energy = 0 #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 @@ -316,21 +320,22 @@ function multiple_perturbations_reweight( cutoff = cutoff ) for pk in keys(pert_input.perturbations) - computed_distances = 0 if (show_progress || debug) && iframe == length(simulation) println("Performed calculations using key $(pk)") end for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - eng = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - output[pk].energy[iframe] += eng > tol[pk] ? eng : 0 - output[pk].distances[iframe] += eng > tol[pk] ? 1 : 0 + computed_energy = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + output[pk].energy[iframe] += computed_energy > tol[pk] ? computed_energy : 0 + output[pk].distances[iframe] += computed_energy > tol[pk] ? 1 : 0 end end if debug println("output energy: $(output[pk].energy[iframe])") println("Total computed distances for frame $iframe: $computed_distances") end + computed_distances = 0 + computed_energy = 0 end end end From d8a4005b48ad2ba2f5bae2e76a39cd45bd4337cc Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 2 Jul 2025 15:52:29 -0300 Subject: [PATCH 51/90] Small Fix --- src/Reweighting/Reweight.jl | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 78a0f5ee..ecc10e67 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -285,7 +285,8 @@ function multiple_perturbations_reweight( ) #setting max value for perturbations - tol = [findmax(abs.(pert_input.perturbations[pk].perturbation_function.(collect(range(0, step=cutoff/1000, length=1001)))))[1]./1000 for pk in keys(pert_input.perturbations)] + d = collect(range(0, step=cutoff/1000, length=1001)) + tol = [findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]/1000 for pk in keys(pert_input.perturbations)] computed_distances = 0 computed_energy = 0 From e53b7e05e74ec110a62e8e04cc4ec13326bf2087 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 2 Jul 2025 16:03:20 -0300 Subject: [PATCH 52/90] Small Fix --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index ecc10e67..809ed06f 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -286,7 +286,7 @@ function multiple_perturbations_reweight( #setting max value for perturbations d = collect(range(0, step=cutoff/1000, length=1001)) - tol = [findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]/1000 for pk in keys(pert_input.perturbations)] + tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]/1000 for pk in keys(pert_input.perturbations)) computed_distances = 0 computed_energy = 0 From 085a77b4f5cf1c0d350e748ec48ff40bccf46e8f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 2 Jul 2025 16:43:38 -0300 Subject: [PATCH 53/90] Small FIx --- src/Reweighting/Reweight.jl | 3 +++ src/Reweighting/Reweighting.jl | 3 ++- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 809ed06f..8e0938db 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -287,6 +287,9 @@ function multiple_perturbations_reweight( #setting max value for perturbations d = collect(range(0, step=cutoff/1000, length=1001)) tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]/1000 for pk in keys(pert_input.perturbations)) + if debug + [println("Tolerance for key $pk = $(tol[pk])") for pk in keys(tol)] + end computed_distances = 0 computed_energy = 0 diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index c61d54f7..fc186b0e 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -279,7 +279,8 @@ end k = 1.0, T = 1.0, cutoff = 12.0, - show_progress = true + show_progress = true, + debug = true ) @test res[1].energy ≈ [ 5.450897, From 9941a76b01d6b28327cc6679cba06538496ba49a Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 2 Jul 2025 16:58:31 -0300 Subject: [PATCH 54/90] Small Fix --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 8e0938db..531ac090 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -286,7 +286,7 @@ function multiple_perturbations_reweight( #setting max value for perturbations d = collect(range(0, step=cutoff/1000, length=1001)) - tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]/1000 for pk in keys(pert_input.perturbations)) + tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]./1000 for pk in keys(pert_input.perturbations)) if debug [println("Tolerance for key $pk = $(tol[pk])") for pk in keys(tol)] end From 1702d3fef1a936a78c2752945737e274d3b71775 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 2 Jul 2025 17:31:58 -0300 Subject: [PATCH 55/90] Small Fix --- src/Reweighting/Reweight.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 531ac090..7f64c545 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -330,8 +330,8 @@ function multiple_perturbations_reweight( for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) computed_energy = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - output[pk].energy[iframe] += computed_energy > tol[pk] ? computed_energy : 0 - output[pk].distances[iframe] += computed_energy > tol[pk] ? 1 : 0 + output[pk].energy[iframe] += abs(computed_energy) > tol[pk] ? computed_energy : 0 + output[pk].distances[iframe] += abs(computed_energy) > tol[pk] ? 1 : 0 end end if debug From 45e6c8842dcb96fadb457373d185d14c8a8aed8e Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 7 Jul 2025 19:21:22 -0300 Subject: [PATCH 56/90] Added tolerance option --- src/Reweighting/Reweight.jl | 5 +++-- src/Reweighting/Reweighting.jl | 1 + 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 7f64c545..7189fdec 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -271,6 +271,7 @@ function multiple_perturbations_reweight( k::Real = 1.0, T::Real = 1.0, cutoff::Real = 12.0, + tolerance = 100000, show_progress::Bool = false, debug::Bool = false, ) @@ -285,8 +286,8 @@ function multiple_perturbations_reweight( ) #setting max value for perturbations - d = collect(range(0, step=cutoff/1000, length=1001)) - tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]./1000 for pk in keys(pert_input.perturbations)) + d = collect(range(0, step=cutoff/10000, length = 10000 + 1)) + tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]./tolerance for pk in keys(pert_input.perturbations)) if debug [println("Tolerance for key $pk = $(tol[pk])") for pk in keys(tol)] end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index fc186b0e..1794df30 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -279,6 +279,7 @@ end k = 1.0, T = 1.0, cutoff = 12.0, + tolerance = 1000, show_progress = true, debug = true ) From f68155d0bf1d1a8d8951136d0cd50c5da1296708 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 23 Jul 2025 13:50:08 -0300 Subject: [PATCH 57/90] One group function rework and tests rework --- src/Reweighting/Reweight.jl | 285 ++++++---- src/Reweighting/Reweighting.jl | 513 +++++++++++------- ...ing_reweighting_10_frames_trajectory_2.xtc | Bin 734892 -> 0 bytes .../test/Testing_reweighting_one_frame.xtc | Bin 73500 -> 0 bytes 4 files changed, 493 insertions(+), 305 deletions(-) delete mode 100644 src/Reweighting/test/Testing_reweighting_10_frames_trajectory_2.xtc delete mode 100644 src/Reweighting/test/Testing_reweighting_one_frame.xtc diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 7189fdec..b6764bdd 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -28,30 +28,14 @@ struct SystemPerturbations perturbations::OrderedCollections.OrderedDict{Any, Perturbation} end -# -Perturbation(atoms, subgroup1::Union{String, Function}, subgroup2::Union{String, Function}, perturbation_function::Function) = - Perturbation(PDBTools.selindex(atoms, subgroup1), PDBTools.selindex(atoms, subgroup2), perturbation_function) - -#Convert Results to DataFrames -function conv_to_df(result_dict, δ; int_names = nothing) - prob_df = DataFrame("Int" => δ) - rel_prob_df = DataFrame("Int" => δ) - eng_df = DataFrame("Int" => δ) - dists_dict = OrderedDict{Any, Vector{Int64}}() - if int_names !== nothing - [prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [rel_prob_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [eng_df[!, int_names[k]] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [dists_dict[int_names[k]] = Int.(result_dict[(k-1)*length(δ) + 1].distances) for k in 1:(length(result_dict) ÷ length(δ))] - else - [prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [rel_prob_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].relative_probability for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [eng_df[!, "$k"] = [result_dict[i+length(δ)*(k-1)].energy for i in 1:length(δ)] for k in 1:(length(result_dict) ÷ length(δ))] - [dists_dict[k] = Int.(result_dict[(k-1)*length(δ) + 1].distances) for k in 1:(length(result_dict) ÷ length(δ))] - end - return prob_df, rel_prob_df, eng_df, dists_dict +struct SystemPerturbationsOneGroup + group1::Vector{Int} + number_atoms_group1::Int + perturbations::OrderedCollections.OrderedDict{Any, Perturbation} end +Perturbation(atoms, subgroup1::Union{String, Function}, subgroup2::Union{String, Function}, perturbation_function::Function) = + Perturbation(PDBTools.selindex(atoms, subgroup1), PDBTools.selindex(atoms, subgroup2), perturbation_function) """ reweight( simulation::Simulation, @@ -156,82 +140,6 @@ julia> sum_of_dist.energy This result is the energy difference between the perturbed frame and the original one. In this case, it is the sum of distances between the reffered atoms ``` """ -function reweight( - simulation::Simulation, #MolSimToolkit simulation object - perturb_func::Function, #Perturbation function - gp_1::Union{String, Function}, #Group 1 atoms - n_at_per_mol_gp_1::Int, #Number of atoms per molecule of group 1 - gp_2::Union{String, Function}, #Group 2 atoms - n_at_per_mol_gp_2::Int; #Number of atoms per molecule molecules of group 2 - all_dist::Bool = false, #Compute every possible distance option - mol_1_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 1 are we interested? - mol_2_contrib::Union{String, Function} = at -> at = true, #Which atoms of group 2 are we interested? - cutoff::Real = 12.0, #Cutoff distance for calculations - k::Real = 1.0, #Boltzmann constat value - T::Real = 1.0, #temperature of the system - debug::Bool = true -) - #Defining results vector - prob_vec = zeros(length(simulation)) - prob_rel_vec = zeros(length(simulation)) - energy_vec = zeros(length(simulation)) - distances_vec = zeros(length(simulation)) - #Defining molecules indexes - gp1 = PDBTools.selindex(simulation.atoms, gp_1) - gp2 = PDBTools.selindex(simulation.atoms, gp_2) - - #Retrieving atoms from the contributions - ind_contrib_1 = findall(i -> i in PDBTools.select(simulation.atoms, mol_1_contrib), simulation.atoms[gp1]) - ind_contrib_2 = findall(i -> i in PDBTools.select(simulation.atoms, mol_2_contrib), simulation.atoms[gp2]) - - #Number of atoms per molecule - n_molecules_gp_1 = length(gp1) ÷ n_at_per_mol_gp_1 - n_molecules_gp_2 = length(gp2) ÷ n_at_per_mol_gp_2 - - #Checking if PDB file and input match - check_input(simulation, gp_1, n_molecules_gp_1, "group 1", debug) - check_input(simulation, gp_2, n_molecules_gp_2, "group 2", debug) - - #Performing computation for every frame - for (iframe, frame) in enumerate(simulation) - coordinates = positions(frame) - uc = unitcell(frame) - gp_1_coord = coordinates[gp1] - gp_2_coord = coordinates[gp2] - if all_dist - system = ParticleSystem( - xpositions = gp_1_coord, - ypositions = gp_2_coord, - unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) - else - for mol_ind in 1:n_molecules_gp_1 - gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * n_at_per_mol_gp_1 + 1 : mol_ind * n_at_per_mol_gp_1] - gp_1_list, gp_2_list = minimum_distances( - xpositions = gp_1_coord_ref, - ypositions = gp_2_coord, - xn_atoms_per_molecule = n_at_per_mol_gp_1, - yn_atoms_per_molecule = n_at_per_mol_gp_2, - unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, - cutoff = cutoff - ) - for d_i in eachindex(gp_2_list) - if gp_2_list[d_i].within_cutoff && is_in(ind_contrib_2, gp_2_list[d_i].i) && is_in(ind_contrib_1, gp_2_list[d_i].j) - energy_vec[iframe] += perturb_func(gp_2_list[d_i].d) - end - end - end - end - end - @. prob_rel_vec = exp(-energy_vec/(k*T)) - prob_vec = prob_rel_vec/sum(prob_rel_vec) - output = ReweightResults(prob_vec, prob_rel_vec, energy_vec, distances_vec) - return output -end import Base.show import Statistics @@ -263,17 +171,17 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) """) end - -function multiple_perturbations_reweight( - simulation::Simulation, - pert_input::SystemPerturbations; - all_distances::Bool = false, - k::Real = 1.0, - T::Real = 1.0, - cutoff::Real = 12.0, - tolerance = 100000, - show_progress::Bool = false, - debug::Bool = false, +#Function for two molecular entities +function reweight( + simulation::Simulation, #Simulation object + pert_input::SystemPerturbations; #Data structure containing molecular entities and their subgroups whose distances will be perturbed + all_distances::Bool = false, #Flag to use CellListMap, computing all possible distances between the entities besides minimum distances + k::Real = 1.0, #Boltzmann constant + T::Real = 1.0, #Temperature + cutoff::Real = 12.0, #Cutoff of distances + tolerance = 1/10000, #Minimum value to compute one interaction + show_progress::Bool = false, #Exhibit the progress of the execution + debug::Bool = false #Flag for debugging ) #Defining results output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => @@ -287,15 +195,23 @@ function multiple_perturbations_reweight( #setting max value for perturbations d = collect(range(0, step=cutoff/10000, length = 10000 + 1)) - tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1]./tolerance for pk in keys(pert_input.perturbations)) + tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1] .* tolerance for pk in keys(pert_input.perturbations)) if debug [println("Tolerance for key $pk = $(tol[pk])") for pk in keys(tol)] end - computed_distances = 0 - computed_energy = 0 #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 + computed_energy = 0 + + #Defining function if CellListMap option is activated + function cell_list_func(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) + if is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group2[j]) + distance_vec[frame] += 1 + return pert_func(d) + end + return 0. + end #Performing computation for every frame for (iframe, frame) in enumerate(simulation) @@ -303,8 +219,8 @@ function multiple_perturbations_reweight( gp_1_coord = coordinates[pert_input.group1] gp_2_coord = coordinates[pert_input.group2] uc = unitcell(frame) - if all_distances #WIP - system = ParticleSystem( + if all_distances + system = ParticleSystem( xpositions = gp_1_coord, ypositions = gp_2_coord, unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, @@ -312,7 +228,24 @@ function multiple_perturbations_reweight( output = 0.0, output_name = :total_energy ) - energy_vec[iframe] = map_pairwise!((x, y, i, j, d2, total_energy) -> total_energy + perturb_func(sqrt(d2)), system) #WIP + for pk in keys(pert_input.perturbations) + if (show_progress || debug) && iframe == length(simulation) + println("Performed calculations using key $(pk)") + end + output[pk].energy[iframe] = map_pairwise!( + (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func( + i, + j, + sqrt(d2), + pert_input.perturbations[pk].subgroup1, + pert_input.perturbations[pk].subgroup2, + pert_input.perturbations[pk].perturbation_function, + output[pk].distances, + iframe), + system + ) + system.output = 0.0 + end else for mol_ind in 1:n_molecules_gp1 gp_1_coord_ref = gp_1_coord[(mol_ind - 1) * pert_input.number_atoms_group1 + 1 : mol_ind * pert_input.number_atoms_group1] @@ -337,9 +270,127 @@ function multiple_perturbations_reweight( end if debug println("output energy: $(output[pk].energy[iframe])") - println("Total computed distances for frame $iframe: $computed_distances") + println("Total computed distances for frame $iframe: $(output[pk].distances[iframe])") + end + computed_energy = 0 + end + end + end + end + for pk in keys(output) + [output[pk].relative_probability[i] = exp(-output[pk].energy[i]/(k*T)) for i in eachindex(output[pk].relative_probability)] + [output[pk].probability[i] = output[pk].relative_probability[i]/sum(output[pk].relative_probability) for i in eachindex(output[pk].probability)] + end + return output +end + +#Function for one molecular entity +function reweight( + simulation::Simulation, #Simulation object + pert_input::SystemPerturbationsOneGroup; #Data structure containing molecular entities and their subgroups whose distances will be perturbed + all_distances::Bool = false, #Flag to use CellListMap, computing all possible distances between the entities besides minimum distances + k::Real = 1.0, #Boltzmann constant + T::Real = 1.0, #Temperature + cutoff::Real = 12.0, #Cutoff of distances + tolerance = 1/10000, #Minimum value to compute one interaction + show_progress::Bool = false, #Exhibit the progress of the execution + debug::Bool = false #Flag for debugging +) + #Defining results + output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => + ReweightResults( + zeros(length(simulation)), + zeros(length(simulation)), + zeros(length(simulation)), + zeros(length(simulation))) + for i in keys(pert_input.perturbations) + ) + + #setting max value for perturbations + d = collect(range(0, step=cutoff/10000, length = 10000 + 1)) + tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1] .* tolerance for pk in keys(pert_input.perturbations)) + if debug + [println("Tolerance for key $pk = $(tol[pk])") for pk in keys(tol)] + end + + #Number of atoms per molecule + n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 + computed_energy = 0 + + #Defining function if CellListMap option is activated + function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) + atomic_indexes_per_molecule = [collect((mol - 1) * pert_input.number_atoms_group1 + 1 : 1 : mol * pert_input.number_atoms_group1) for mol in 1:n_molecules_gp1] + for m in eachindex(atomic_indexes_per_molecule) + if (is_in(atomic_indexes_per_molecule[m], i) && is_in(atomic_indexes_per_molecule[m], j)) || (is_in(atomic_indexes_per_molecule[m], j) && is_in(atomic_indexes_per_molecule[m], i)) + return 0. + end + end + if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) + distance_vec[frame] += 1 + return pert_func(d) + end + return 0. + end + + #Performing computation for every frame + for (iframe, frame) in enumerate(simulation) + coordinates = positions(frame) + gp_coord = coordinates[pert_input.group1] + uc = unitcell(frame) + if all_distances + system = ParticleSystem( + xpositions = gp_coord, + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + for pk in keys(pert_input.perturbations) + output[pk].energy[iframe] = map_pairwise!( + (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func_one_group( + i, + j, + sqrt(d2), + pert_input.perturbations[pk].subgroup1, + pert_input.perturbations[pk].subgroup2, + pert_input.perturbations[pk].perturbation_function, + output[pk].distances, + iframe), + system + ) + system.output = 0.0 + if (show_progress || debug) && iframe == length(simulation) + println("Performed calculations using key $(pk)") + end + end + else + for mol_ind in 1:n_molecules_gp1 + i_index = (mol_ind - 1) * pert_input.number_atoms_group1 + 1 + f_index = mol_ind * pert_input.number_atoms_group1 + gp_coord_ref = gp_coord[i_index : f_index] + gp_1_list, gp_2_list = minimum_distances( + xpositions = gp_coord_ref, + ypositions = gp_coord, + xn_atoms_per_molecule = pert_input.number_atoms_group1, + yn_atoms_per_molecule = pert_input.number_atoms_group1, + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, + cutoff = cutoff + ) + for pk in keys(pert_input.perturbations) + if (show_progress || debug) && iframe == length(simulation) + println("Performed calculations using key $(pk)") + end + for d_i in eachindex(gp_2_list) + if gp_2_list[d_i].within_cutoff && is_in(collect(i_index:1:f_index), gp_2_list[d_i].i) == false && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group1[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) + computed_energy = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 + output[pk].energy[iframe] += abs(computed_energy) > tol[pk] ? computed_energy : 0 + output[pk].distances[iframe] += abs(computed_energy) > tol[pk] ? 1/2 : 0 + end + end + if debug + println("output energy: $(output[pk].energy[iframe])") + println("Total computed distances for frame $iframe: $(output[pk].distances[iframe])") end - computed_distances = 0 computed_energy = 0 end end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 1794df30..77652e46 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -7,7 +7,7 @@ using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections import PDBTools -export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, gauss, conv_to_df +export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, SystemPerturbationsOneGroup, gauss, conv_to_df const testdir = "$(@__DIR__)/test" @@ -16,283 +16,420 @@ include("./perturbation_examples.jl") end #Module Reweighting -@testitem "Reweighting one frame" begin +@testitem "Reweight with small trajectory using minimum distances and atoms from the same molecule" begin import PDBTools + import OrderedCollections using MolSimToolkit.Reweighting using MolSimToolkit.Reweighting: testdir - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_one_frame.xtc") + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = at -> at.resname == "TFE" && (at.resnum == 239 && at.name == "O") + g1 = PDBTools.selindex(simulation.atoms, "residue 4981 and name F12") - i2 = "protein and residue 11" + g2 = PDBTools.selindex(simulation.atoms, at -> at.residue == 4981 && at.name in ["H", "H21", "H22"]) - sum_of_dist = reweight(simulation, r -> r/10, i1, 1, i2, 1; all_dist = true, cutoff = 25.0) + c1 = at -> at = true - @test sum_of_dist.energy ≈ [7.4295543149] -end + c2 = at -> at.residue == 4981 && at.name in ["H21", "H22"] -@testitem "Reweighting small trajectory" begin - import PDBTools - using MolSimToolkit.Reweighting - using MolSimToolkit.Reweighting: testdir + dist(r) = r - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) + + input = SystemPerturbations(g1, 1, g2, 3, Dict) - i1 = "index 97 or index 106" - - i2 = "residue 15 and name HB3" - - sum_of_dist = reweight(simulation, r -> r/10, i1, 1, i2, 1, all_dist = true, cutoff = 25.0) - @test sum_of_dist.energy ≈ [ - 1.773896547670759, - 1.5923698293115915, - 1.716614676290554, - 1.933003841107648, - 1.602329229247863, - 1.9639005665480983, - 3.573986006775934, - 2.188798265022823, - 2.066180657974777, - 1.6845109623700647 - ] + res = reweight(simulation, + input; + all_distances = false, + k = 1.0, + T = 1.0, + cutoff = 12.0, + tolerance = 1/10000, + show_progress = true, + debug = true + ) + @test res[1].energy ≈ [ + 2.66700, + 0.0, + 0.0, + 2.64641, + 2.42596, + 2.61084, + 2.40289, + 2.48584, + 2.86653, + 2.86769 + ] atol = 1.e-4 + + @test res[1].distances ≈ [ + 1, + 0, + 0, + 1, + 1, + 1, + 1, + 1, + 1, + 1, + ] atol = 1.e-4 end -@testitem "Reweighting small trajectory min dist" begin +@testitem "Reweight with small trajectory using all distances and atoms from the same molecule" begin import PDBTools + import OrderedCollections using MolSimToolkit.Reweighting using MolSimToolkit.Reweighting: testdir simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = "resname TFE" - - i2 = "protein" - - probs_test = reweight(simulation, r -> r, i1, 9, i2, 174) - @test probs_test.energy ≈ [ - 477.47530500203885 - 459.8720850333111 - 471.09562927166274 - 484.763923006718 - 436.1279250800145 - 441.9556126997521 - 759.6642496372428 - 492.2758540693646 - 361.8844625464858 - 371.2874949349868 - ] -end + g1 = PDBTools.selindex(simulation.atoms, "residue 4981 and name F12") -@testitem "Reweighting small trajectory min dist with contributions" begin - import PDBTools - using MolSimToolkit.Reweighting - using MolSimToolkit.Reweighting: testdir + g2 = PDBTools.selindex(simulation.atoms, at -> at.residue == 4981 && at.name in ["H", "H21", "H22"]) - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") + c1 = at -> at = true - i1 = "resname TFE" - - i2 = "protein" - - probs_test = reweight(simulation, r -> r, i1, 9, i2, 174; mol_1_contrib = at -> at.resname == "TFE", mol_2_contrib = at -> PDBTools.isprotein(at)) - @test probs_test.energy ≈ [ - 477.47530500203885 - 459.8720850333111 - 471.09562927166274 - 484.763923006718 - 436.1279250800145 - 441.9556126997521 - 759.6642496372428 - 492.2758540693646 - 361.8844625464858 - 371.2874949349868 - ] + c2 = at -> at.residue == 4981 && at.name in ["H21", "H22"] + + dist(r) = r + + Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) + + input = SystemPerturbations(g1, 1, g2, 3, Dict) + + res = reweight(simulation, + input; + all_distances = true, + k = 1.0, + T = 1.0, + cutoff = 12.0, + tolerance = 1/10000, + show_progress = true, + debug = true + ) + @test res[1].energy ≈ [ + 5.450897, + 6.018059, + 6.05581, + 5.926243, + 5.067425, + 5.816867, + 5.229802, + 5.382748, + 6.127764, + 6.212621 + ] atol = 1.e-4 end -@testitem "Reweighting small trajectory min dist with contributions 2" begin +@testitem "Reweight with small trajectory using minimum distances and contributions from different residues" begin import PDBTools + import OrderedCollections using MolSimToolkit.Reweighting using MolSimToolkit.Reweighting: testdir simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = "resname TFE" + g1 = PDBTools.selindex(simulation.atoms, at -> at.residue == 15 && at.name in ["H", "N", "C", "OC1", "OC2"]) - i2 = "protein" + g2 = PDBTools.selindex(simulation.atoms,at -> at.residue == 11 && at.name in ["CB", "HB1", "HB2", "HB3"]) - c1 = at -> at.resname == "TFE" && at.name == "H" + c1 = at -> at.name in ["H"] - c2 = at -> PDBTools.isprotein(at) && at.name == "O" + c2 = at -> at.name in ["HB3"] - probs_test = reweight(simulation, r -> r, i1, 9, i2, 174; mol_1_contrib = c1, mol_2_contrib = c2) - @test probs_test.energy ≈ [ - 0.0 - 0.0 - 8.239321724742876 - 4.881649215140045 - 0.0 - 0.0 - 18.21051179484232 - 14.826747807218615 - 0.0 - 0.0 - ] + c11 = at -> at.name in ["H"] + + c12 = at -> at = true + + dist(r) = r + + Dict = OrderedCollections.OrderedDict( + "a" => Perturbation(simulation.atoms, c1, c2, dist), + "b" => Perturbation(simulation.atoms, c11, c12, dist) + ) + + input = SystemPerturbations(g1, 5, g2, 4, Dict) + + res = reweight(simulation, + input; + all_distances = false, + k = 1.0, + T = 1.0, + cutoff = 15.0, + tolerance = 1/10000, + show_progress = true, + debug = true + ) + + @test res["a"].energy ≈ [ + 6.568418, + 0, + 6.064767, + 0, + 0, + 0, + 9.888358, + 0, + 7.498538, + 0 + ] atol = 1.e-3 + + + @test res["b"].energy ≈ [ + 6.568418, + 5.697282, + 6.064767, + 0, + 6.03079, + 6.464387, + 9.888358, + 9.800954, + 7.498538, + 6.192204 + ] atol = 1.e-4 end -@testitem "Reweighting small trajectory min dist with contributions 3" begin +@testitem "Reweight with small trajectory using all distances and contributions from different residues" begin import PDBTools + import OrderedCollections using MolSimToolkit.Reweighting using MolSimToolkit.Reweighting: testdir simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = "resname TFE" + g1 = PDBTools.selindex(simulation.atoms, at -> at.residue == 15 && at.name in ["H", "N", "C", "OC1", "OC2"]) - i2 = "resname SOL" + g2 = PDBTools.selindex(simulation.atoms,at -> at.residue == 11 && at.name in ["CB", "HB1", "HB2", "HB3"]) - c1 = at -> at.name == "H" + c1 = at -> at.name in ["H"] - c2 = at -> at.name in ["HW1", "HW2"] + c2 = at -> at.name in ["HB3"] - probs_test = reweight(simulation, r -> r, i1, 9, i2, 4; mol_1_contrib = c1, mol_2_contrib = c2) - @test probs_test.energy ≈ [ - 111083.78832237754 - 111435.30788677695 - 115309.31336585627 - 109960.47285835315 - 115367.46522696588 - 114110.87534493855 - 115304.83287464424 - 111044.93873149024 - 111135.20921166507 - 114197.60245988662 - ] -end + c11 = at -> at.name in ["H"] -@testitem "Reweighting small trajectory min dist with contributions 4" begin - import PDBTools - using MolSimToolkit.Reweighting - using MolSimToolkit.Reweighting: testdir + c12 = at -> at = true - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + dist(r) = r - i1 = "residue 4981 and name F12" + Dict = OrderedCollections.OrderedDict( + "a" => Perturbation(simulation.atoms, c1, c2, dist), + "b" => Perturbation(simulation.atoms, c11, c12, dist) + ) - i2 = at -> at.residue == 4981 && at.name in ["H", "H21", "H22"] + input = SystemPerturbations(g1, 5, g2, 4, Dict) - probs_test = reweight(simulation, r -> r, i1, 1, i2, 1) - @test probs_test.energy ≈ [ - 9.79988, - 8.608059, - 8.791174, - 9.190261999999999, - 9.154655, - 9.511442, - 9.502004, - 9.15598, - 9.294438, - 9.424879, + res = reweight(simulation, + input; + all_distances = true, + k = 1.0, + T = 1.0, + cutoff = 15.0, + tolerance = 1/10000, + show_progress = true, + debug = true + ) + + @test res["a"].energy ≈ [ + 6.568418, + 6.00216, + 6.064767, + 10.650489, + 6.989886, + 7.265108, + 9.888358, + 9.993368, + 7.498538, + 6.640912 + ] atol = 1.e-3 + + + @test res["b"].energy ≈ [ + 27.963684, + 24.046826, + 26.315003, + 41.866706, + 26.591741, + 27.698368, + 43.392474, + 40.395707, + 32.164286, + 26.216961 ] atol = 1.e-4 end -@testitem "Reweighting small trajectory min dist with contributions 5" begin +@testitem "Reweight with small trajectory using minimum distances and contributions from one group" begin import PDBTools + import OrderedCollections using MolSimToolkit.Reweighting using MolSimToolkit.Reweighting: testdir - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - i1 = "residue 4981 and name F12" + g1 = PDBTools.selindex(simulation.atoms, at -> at.resname == "SOL" && at.residue in [100,120,140,160,180] && at.name != "MW") - i2 = at -> at.residue == 4981 && at.name in ["H", "H21", "H22"] +# c1 = at -> at.name in ["HW1", "HW2"] - c2 = at -> at.name == "H" +# c2 = at -> at.name in ["O"] - probs_test = reweight(simulation, r -> r, i1, 1, i2, 1; mol_2_contrib = c2) - @test probs_test.energy ≈ [ - 4.348989, - 2.590000, - 2.735364, - 3.264019, - 4.087230, - 3.694575, - 4.272202, - 3.773232, - 3.166674, - 3.212258 - ] atol = 1.e-4 -end + c1 = at -> at = true -@testitem "Reweighting small trajectory min dist with contributions 5" begin - import PDBTools - using MolSimToolkit.Reweighting - using MolSimToolkit.Reweighting: testdir + c2 = at -> at = true - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + c11 = at -> at.name in ["HW1", "HW2"] - i1 = "residue 4981 and name F12" + c12 = at -> at = true - i2 = at -> at.residue == 4981 && at.name in ["H", "H21", "H22"] + dist(r) = r - c2 = at -> at.name in ["H21", "H22"] + Dict = OrderedCollections.OrderedDict( + "a" => Perturbation(simulation.atoms, c1, c2, dist), + "b" => Perturbation(simulation.atoms, c11, c12, dist) + ) - probs_test = reweight(simulation, r -> r, i1, 1, i2, 1; mol_2_contrib = c2) - @test probs_test.energy ≈ [ - 5.450897, - 6.018059, - 6.05581, - 5.9262429999999995, - 5.067425, - 5.816867, - 5.229801999999999, - 5.382747999999999, - 6.127764, - 6.212621 + input = SystemPerturbationsOneGroup(g1, 3, Dict) + + res = reweight(simulation, + input; + all_distances = false, + k = 1.0, + T = 1.0, + cutoff = 27.0, + tolerance = 1/10000, + show_progress = true, + debug = true + ) + + @test res["a"].energy ≈ [ + 136.05554345097482, + 181.0981720027807, + 152.37416783247951, + 87.58817228480571, + 76.6141583934713, + 179.4770542337321, + 48.39516109621037, + 189.14883805230835, + 110.43236754714565, + 63.52665469980029 + ] atol = 1.e-3 + + @test res["a"].distances ≈ [ + 7.0, + 9.0, + 7.0, + 4.0, + 4.0, + 8.0, + 2.0, + 8.0, + 5.0, + 4.0 + ] atol = 1.e-3 + + @test res["b"].energy ≈ [ + 129.7620583116274, + 114.46581597869775, + 124.40288124305596, + 87.58817228480571, + 68.21332921937714, + 121.37077327618356, + 22.697185701332867, + 176.103612512724, + 101.97801390530358, + 45.92474904398998 ] atol = 1.e-4 end -@testitem "Reweighting small trajectory min dist with contributions using full reweight" begin +@testitem "Reweight with small trajectory using minimum distances and contributions from one group" begin import PDBTools import OrderedCollections using MolSimToolkit.Reweighting using MolSimToolkit.Reweighting: testdir - simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory_2.xtc") + simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - g1 = PDBTools.selindex(simulation.atoms, "residue 4981 and name F12") + g1 = PDBTools.selindex(simulation.atoms, at -> at.resname == "SOL" && at.residue in [100,120,140] && at.name != "MW") - g2 = PDBTools.selindex(simulation.atoms, at -> at.residue == 4981 && at.name in ["H", "H21", "H22"]) +# c1 = at -> at.name in ["HW1", "HW2"] + +# c2 = at -> at.name in ["O"] c1 = at -> at = true - c2 = at -> at.residue == 4981 && at.name in ["H21", "H22"] + c2 = at -> at = true + + c11 = at -> at.name in ["HW1", "HW2"] + + c12 = at -> at.name in ["OW"] dist(r) = r - Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) + Dict = OrderedCollections.OrderedDict( + "a" => Perturbation(simulation.atoms, c1, c2, dist), + "b" => Perturbation(simulation.atoms, c11, c12, dist) + ) - input = SystemPerturbations(g1, 1, g2, 1, Dict) + input = SystemPerturbationsOneGroup(g1, 3, Dict) - res = multiple_perturbations_reweight(simulation, + res = reweight(simulation, input; + all_distances = true, k = 1.0, T = 1.0, - cutoff = 12.0, - tolerance = 1000, + cutoff = 27.0, + tolerance = 1/10000, show_progress = true, debug = true ) - @test res[1].energy ≈ [ - 5.450897, - 6.018059, - 6.05581, - 5.92624299, - 5.067425, - 5.816867, - 5.22980199, - 5.38274799, - 6.127764, - 6.212621 - ] atol = 1.e-5 + + @test res["a"].energy ≈ [ + 316.95709175011706, + 510.30880475614055, + 155.54282197934864, + 293.78717961659873, + 168.9915457063237, + 630.7433027192693, + 450.78141452462495, + 231.56648096974462, + 189.66385308799272, + 0.0 + ] atol = 1.e-3 + + @test res["a"].distances ≈ [ + 18.0, + 27.0, + 9.0, + 12.0, + 9.0, + 27.0, + 18.0, + 9.0, + 9.0, + 0.0 + ] atol = 1.e-4 + + @test res["b"].energy ≈ [ + 140.8590610379914, + 226.09738285953762, + 68.69849119519456, + 148.9806945785561, + 75.37515540697854, + 280.14468842660045, + 199.80533848971726, + 102.94000222371807, + 84.81409883203321, + 0.0 + ] atol = 1.e-4 + + @test res["b"].distances ≈ [ + 8.0, + 12.0, + 4.0, + 6.0, + 4.0, + 12.0, + 8.0, + 4.0, + 4.0, + 0.0 + ] atol = 1.e-4 end \ No newline at end of file diff --git a/src/Reweighting/test/Testing_reweighting_10_frames_trajectory_2.xtc b/src/Reweighting/test/Testing_reweighting_10_frames_trajectory_2.xtc deleted file mode 100644 index 456bb0182e799c6dd4efd17bbaab8787ff8a575f..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 734892 zcmV)9K*hfR00+we08~=|000000000$vm96e00000000000000$vjjr`0000000000 z0000$veXv<08~>%dH?|b|Nox<|Nn9S|Nm(K02W&S02YV<02YM+000yK0Uo}!*AIPS z81hQrmE!t1J_ceVg(+Z0Vrj<6%w|_Kk+d`P$P7^MFE=QVNv^R71k7A$k*3Vn3fnng z?WO4xF3_Fg?7Mw2tm!hf(=BA>r76P1o*yBF9divE!q_f=_wCpOyHd2gJ6@ON)F}Ej 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z(tg0nacDYl_mwcRqq9dNW#n4#5f*b}Tfhd`3_^tX)V9y_4Z|dq>8#qcn!ahjIf@64 zTK~#_Ndb`4k(x9`DEalNa=|`SV$HXqNV`G$)kqX6ohMg1wI#I^%!-M@XhIlPiXz=U z1Zd1{Csr7u;k$JslX(Rq)FsbjA85{I)_oNko$UPk(Yh4#7n5Kkd83)Up@XLtfB*o6 CS0>Z| From b989e21ea94a9129e06bd98eb1acbe966449f98d Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 23 Jul 2025 14:22:00 -0300 Subject: [PATCH 58/90] . --- src/Reweighting/Reweighting.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 77652e46..80d16f0a 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -7,7 +7,7 @@ using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections import PDBTools -export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, SystemPerturbationsOneGroup, gauss, conv_to_df +export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, SystemPerturbationsOneGroup, gauss const testdir = "$(@__DIR__)/test" From f6a63a915cb5dbcd7ca62873f898a038a00ea7f7 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 23 Jul 2025 14:22:43 -0300 Subject: [PATCH 59/90] . --- src/Reweighting/Reweighting.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 80d16f0a..03764117 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -7,7 +7,7 @@ using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections import PDBTools -export reweight, multiple_perturbations_reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, SystemPerturbationsOneGroup, gauss +export reweight, reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, SystemPerturbationsOneGroup, gauss const testdir = "$(@__DIR__)/test" From 62c02d03d1c276dcc482d42ee7610e7458001425 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 23 Jul 2025 14:39:17 -0300 Subject: [PATCH 60/90] Test fixing --- src/Reweighting/Reweighting.jl | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 03764117..b8301cb3 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -7,7 +7,7 @@ using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections import PDBTools -export reweight, reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, SystemPerturbationsOneGroup, gauss +export reweight, lennard_jones_perturbation, Perturbation, SystemPerturbations, SystemPerturbationsOneGroup, gauss const testdir = "$(@__DIR__)/test" @@ -339,7 +339,7 @@ end ] atol = 1.e-4 end -@testitem "Reweight with small trajectory using minimum distances and contributions from one group" begin +@testitem "Reweight with small trajectory using all distances and contributions from one group" begin import PDBTools import OrderedCollections using MolSimToolkit.Reweighting @@ -349,10 +349,6 @@ end g1 = PDBTools.selindex(simulation.atoms, at -> at.resname == "SOL" && at.residue in [100,120,140] && at.name != "MW") -# c1 = at -> at.name in ["HW1", "HW2"] - -# c2 = at -> at.name in ["O"] - c1 = at -> at = true c2 = at -> at = true From 805198b682aa4ee36906a0441e92062dfbb163ae Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 23 Jul 2025 15:51:03 -0300 Subject: [PATCH 61/90] Function fix --- src/Reweighting/Reweight.jl | 24 ++++++++++++++++-------- 1 file changed, 16 insertions(+), 8 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index b6764bdd..3c2bdbe2 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -205,10 +205,13 @@ function reweight( computed_energy = 0 #Defining function if CellListMap option is activated - function cell_list_func(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) + function cell_list_func(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame, tol) if is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group2[j]) - distance_vec[frame] += 1 - return pert_func(d) + eng = pert_func(d) + if eng > tol + distance_vec[frame] += 1 + return eng + end end return 0. end @@ -241,7 +244,8 @@ function reweight( pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, output[pk].distances, - iframe), + iframe, + tol[pk]), system ) system.output = 0.0 @@ -318,7 +322,7 @@ function reweight( computed_energy = 0 #Defining function if CellListMap option is activated - function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) + function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame, tol) atomic_indexes_per_molecule = [collect((mol - 1) * pert_input.number_atoms_group1 + 1 : 1 : mol * pert_input.number_atoms_group1) for mol in 1:n_molecules_gp1] for m in eachindex(atomic_indexes_per_molecule) if (is_in(atomic_indexes_per_molecule[m], i) && is_in(atomic_indexes_per_molecule[m], j)) || (is_in(atomic_indexes_per_molecule[m], j) && is_in(atomic_indexes_per_molecule[m], i)) @@ -326,8 +330,11 @@ function reweight( end end if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) - distance_vec[frame] += 1 - return pert_func(d) + eng = pert_func(d) + if eng > tol + distance_vec[frame] += 1 + return eng + end end return 0. end @@ -355,7 +362,8 @@ function reweight( pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, output[pk].distances, - iframe), + iframe, + tol[pk]), system ) system.output = 0.0 From 30ddd3cb6bcc24d01265cc21a87477e097fde3be Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 11 Aug 2025 17:43:05 -0300 Subject: [PATCH 62/90] Added Progress meter --- src/Reweighting/Reweight.jl | 68 ++++++---------------------------- src/Reweighting/Reweighting.jl | 21 +---------- 2 files changed, 14 insertions(+), 75 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 3c2bdbe2..b0584328 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -179,9 +179,6 @@ function reweight( k::Real = 1.0, #Boltzmann constant T::Real = 1.0, #Temperature cutoff::Real = 12.0, #Cutoff of distances - tolerance = 1/10000, #Minimum value to compute one interaction - show_progress::Bool = false, #Exhibit the progress of the execution - debug::Bool = false #Flag for debugging ) #Defining results output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => @@ -193,22 +190,15 @@ function reweight( for i in keys(pert_input.perturbations) ) - #setting max value for perturbations - d = collect(range(0, step=cutoff/10000, length = 10000 + 1)) - tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1] .* tolerance for pk in keys(pert_input.perturbations)) - if debug - [println("Tolerance for key $pk = $(tol[pk])") for pk in keys(tol)] - end - #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 computed_energy = 0 #Defining function if CellListMap option is activated - function cell_list_func(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame, tol) + function cell_list_func(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) if is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group2[j]) eng = pert_func(d) - if eng > tol + if abs(eng) > 0 distance_vec[frame] += 1 return eng end @@ -217,7 +207,7 @@ function reweight( end #Performing computation for every frame - for (iframe, frame) in enumerate(simulation) + @showprogress for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) gp_1_coord = coordinates[pert_input.group1] gp_2_coord = coordinates[pert_input.group2] @@ -232,9 +222,6 @@ function reweight( output_name = :total_energy ) for pk in keys(pert_input.perturbations) - if (show_progress || debug) && iframe == length(simulation) - println("Performed calculations using key $(pk)") - end output[pk].energy[iframe] = map_pairwise!( (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func( i, @@ -244,8 +231,7 @@ function reweight( pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, output[pk].distances, - iframe, - tol[pk]), + iframe), system ) system.output = 0.0 @@ -262,20 +248,12 @@ function reweight( cutoff = cutoff ) for pk in keys(pert_input.perturbations) - if (show_progress || debug) && iframe == length(simulation) - println("Performed calculations using key $(pk)") - end for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - computed_energy = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - output[pk].energy[iframe] += abs(computed_energy) > tol[pk] ? computed_energy : 0 - output[pk].distances[iframe] += abs(computed_energy) > tol[pk] ? 1 : 0 + output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + output[pk].distances[iframe] += abs(output[pk].energy[iframe]) > 0 ? 1 : 0 end end - if debug - println("output energy: $(output[pk].energy[iframe])") - println("Total computed distances for frame $iframe: $(output[pk].distances[iframe])") - end computed_energy = 0 end end @@ -296,9 +274,6 @@ function reweight( k::Real = 1.0, #Boltzmann constant T::Real = 1.0, #Temperature cutoff::Real = 12.0, #Cutoff of distances - tolerance = 1/10000, #Minimum value to compute one interaction - show_progress::Bool = false, #Exhibit the progress of the execution - debug::Bool = false #Flag for debugging ) #Defining results output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => @@ -310,19 +285,12 @@ function reweight( for i in keys(pert_input.perturbations) ) - #setting max value for perturbations - d = collect(range(0, step=cutoff/10000, length = 10000 + 1)) - tol = OrderedCollections.OrderedDict(pk => findmax(abs.(pert_input.perturbations[pk].perturbation_function.(d)))[1] .* tolerance for pk in keys(pert_input.perturbations)) - if debug - [println("Tolerance for key $pk = $(tol[pk])") for pk in keys(tol)] - end - #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 computed_energy = 0 #Defining function if CellListMap option is activated - function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame, tol) + function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) atomic_indexes_per_molecule = [collect((mol - 1) * pert_input.number_atoms_group1 + 1 : 1 : mol * pert_input.number_atoms_group1) for mol in 1:n_molecules_gp1] for m in eachindex(atomic_indexes_per_molecule) if (is_in(atomic_indexes_per_molecule[m], i) && is_in(atomic_indexes_per_molecule[m], j)) || (is_in(atomic_indexes_per_molecule[m], j) && is_in(atomic_indexes_per_molecule[m], i)) @@ -331,7 +299,7 @@ function reweight( end if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) eng = pert_func(d) - if eng > tol + if abs(eng) > 0 distance_vec[frame] += 1 return eng end @@ -340,7 +308,7 @@ function reweight( end #Performing computation for every frame - for (iframe, frame) in enumerate(simulation) + @showprogress for (iframe, frame) in enumerate(simulation) coordinates = positions(frame) gp_coord = coordinates[pert_input.group1] uc = unitcell(frame) @@ -362,14 +330,10 @@ function reweight( pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, output[pk].distances, - iframe, - tol[pk]), + iframe), system ) system.output = 0.0 - if (show_progress || debug) && iframe == length(simulation) - println("Performed calculations using key $(pk)") - end end else for mol_ind in 1:n_molecules_gp1 @@ -385,20 +349,12 @@ function reweight( cutoff = cutoff ) for pk in keys(pert_input.perturbations) - if (show_progress || debug) && iframe == length(simulation) - println("Performed calculations using key $(pk)") - end for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(collect(i_index:1:f_index), gp_2_list[d_i].i) == false && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group1[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - computed_energy = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 - output[pk].energy[iframe] += abs(computed_energy) > tol[pk] ? computed_energy : 0 - output[pk].distances[iframe] += abs(computed_energy) > tol[pk] ? 1/2 : 0 + output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 + output[pk].distances[iframe] += abs(output[pk].energy[iframe]) > 0 ? 1/2 : 0 end end - if debug - println("output energy: $(output[pk].energy[iframe])") - println("Total computed distances for frame $iframe: $(output[pk].distances[iframe])") - end computed_energy = 0 end end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index b8301cb3..e0d4eb2c 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -1,5 +1,6 @@ module Reweighting +using ProgressMeter using LinearAlgebra: diag using CellListMap: ParticleSystem, map_pairwise, map_pairwise! using ..MolSimToolkit: Simulation, positions, unitcell @@ -44,9 +45,6 @@ end #Module Reweighting k = 1.0, T = 1.0, cutoff = 12.0, - tolerance = 1/10000, - show_progress = true, - debug = true ) @test res[1].energy ≈ [ 2.66700, @@ -103,9 +101,6 @@ end k = 1.0, T = 1.0, cutoff = 12.0, - tolerance = 1/10000, - show_progress = true, - debug = true ) @test res[1].energy ≈ [ 5.450897, @@ -156,9 +151,6 @@ end k = 1.0, T = 1.0, cutoff = 15.0, - tolerance = 1/10000, - show_progress = true, - debug = true ) @test res["a"].energy ≈ [ @@ -224,9 +216,6 @@ end k = 1.0, T = 1.0, cutoff = 15.0, - tolerance = 1/10000, - show_progress = true, - debug = true ) @test res["a"].energy ≈ [ @@ -294,9 +283,6 @@ end k = 1.0, T = 1.0, cutoff = 27.0, - tolerance = 1/10000, - show_progress = true, - debug = true ) @test res["a"].energy ≈ [ @@ -372,9 +358,6 @@ end k = 1.0, T = 1.0, cutoff = 27.0, - tolerance = 1/10000, - show_progress = true, - debug = true ) @test res["a"].energy ≈ [ @@ -403,7 +386,7 @@ end 0.0 ] atol = 1.e-4 - @test res["b"].energy ≈ [ + @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, 226.09738285953762, 68.69849119519456, From 82c130e97a5ccfeea67c642f13d255982c88a51f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Sat, 13 Sep 2025 02:47:12 -0300 Subject: [PATCH 63/90] Fixing test --- src/Reweighting/Reweight.jl | 14 +++++++------- src/Reweighting/Reweighting.jl | 4 ++-- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index b0584328..1b61bcda 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -198,7 +198,7 @@ function reweight( function cell_list_func(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) if is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group2[j]) eng = pert_func(d) - if abs(eng) > 0 + if eng != 0 distance_vec[frame] += 1 return eng end @@ -251,7 +251,7 @@ function reweight( for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - output[pk].distances[iframe] += abs(output[pk].energy[iframe]) > 0 ? 1 : 0 + output[pk].distances[iframe] += abs(output[pk].energy[iframe]) != 0 ? 1 : 0 end end computed_energy = 0 @@ -299,7 +299,7 @@ function reweight( end if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) eng = pert_func(d) - if abs(eng) > 0 + if eng != 0 distance_vec[frame] += 1 return eng end @@ -348,11 +348,11 @@ function reweight( unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, cutoff = cutoff ) - for pk in keys(pert_input.perturbations) - for d_i in eachindex(gp_2_list) + for pk in keys(pert_input.perturbations) #CORRIGIR CONTRIBUIÇÕES DIFERENTES (SÓ FUNCIONA PARA CONTRIBUIÇÕES IGUAIS) + for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(collect(i_index:1:f_index), gp_2_list[d_i].i) == false && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group1[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 - output[pk].distances[iframe] += abs(output[pk].energy[iframe]) > 0 ? 1/2 : 0 + output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 + output[pk].distances[iframe] += output[pk].energy[iframe] != 0 ? 1/2 : 0 end end computed_energy = 0 diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index e0d4eb2c..61410660 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -246,7 +246,7 @@ end ] atol = 1.e-4 end -@testitem "Reweight with small trajectory using minimum distances and contributions from one group" begin +@testitem "Reweight with small trajectory using minimum distances and contributions from one group" begin #ADICIONAR TESTE COM CONTRIBUIÇÕES NÃO REPETIDAS (OXIGENIO E HIDROGENIOS, POR EX.) import PDBTools import OrderedCollections using MolSimToolkit.Reweighting @@ -266,7 +266,7 @@ end c11 = at -> at.name in ["HW1", "HW2"] - c12 = at -> at = true + c12 = at -> true dist(r) = r From 7b3547e78d35449bede7f8c0447dc0f57e18de16 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 27 Oct 2025 01:17:36 -0300 Subject: [PATCH 64/90] Mutable structure addition --- src/Reweighting/Reweight.jl | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 1b61bcda..e24dd050 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -7,7 +7,7 @@ Structure that contains the result of the reweighting analysis of the sequence. `energy` is a vector that contains the energy difference for each frame in the simulation after applying some perturbation. """ -struct ReweightResults{T<:Real} +mutable struct ReweightResults{T<:Real} probability::Vector{T} relative_probability::Vector{T} energy::Vector{T} @@ -260,8 +260,8 @@ function reweight( end end for pk in keys(output) - [output[pk].relative_probability[i] = exp(-output[pk].energy[i]/(k*T)) for i in eachindex(output[pk].relative_probability)] - [output[pk].probability[i] = output[pk].relative_probability[i]/sum(output[pk].relative_probability) for i in eachindex(output[pk].probability)] + output[pk].relative_probability = @. exp(-output[pk].energy/(k*T)) + output[pk].probability = @. output[pk].relative_probability/sum(output[pk].relative_probability) end return output end @@ -361,8 +361,8 @@ function reweight( end end for pk in keys(output) - [output[pk].relative_probability[i] = exp(-output[pk].energy[i]/(k*T)) for i in eachindex(output[pk].relative_probability)] - [output[pk].probability[i] = output[pk].relative_probability[i]/sum(output[pk].relative_probability) for i in eachindex(output[pk].probability)] + output[pk].relative_probability = @. exp(-output[pk].energy/(k*T)) + output[pk].probability = @. output[pk].relative_probability/sum(output[pk].relative_probability) end return output end From c99d1ce9527e607268fefa4492a5f6ab19545923 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 27 Oct 2025 01:57:52 -0300 Subject: [PATCH 65/90] fix --- Project.toml | 1 - 1 file changed, 1 deletion(-) diff --git a/Project.toml b/Project.toml index 0f759451..2a10bad6 100644 --- a/Project.toml +++ b/Project.toml @@ -50,7 +50,6 @@ MDLovoFit_jll = "20.1" MolSimToolkitShared = "1.2.1" OffsetArrays = "1.13" OrderedCollections = "1.8.1" -PDBTools = "3.2" PDBTools = "3.8.0" Plots = "1.39" Printf = "1.10" From 5d43d5175f5acd28ebd0c8b0ba94e55b4f472a49 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 27 Oct 2025 02:10:27 -0300 Subject: [PATCH 66/90] Fix --- src/Reweighting/Reweight.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index e24dd050..b6e176ca 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -260,8 +260,8 @@ function reweight( end end for pk in keys(output) - output[pk].relative_probability = @. exp(-output[pk].energy/(k*T)) - output[pk].probability = @. output[pk].relative_probability/sum(output[pk].relative_probability) + output[pk].relative_probability = exp.(-output[pk].energy/(k*T)) + output[pk].probability = output[pk].relative_probability/sum(output[pk].relative_probability) end return output end From 9839865bca12151522ab77189656a811e794e910 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 27 Oct 2025 02:52:13 -0300 Subject: [PATCH 67/90] Fix --- src/Reweighting/Reweight.jl | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index b6e176ca..d3eed53f 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -356,14 +356,12 @@ function reweight( end end computed_energy = 0 + output[pk].relative_probability = exp.(-output[pk].energy/(k*T)) + output[pk].probability = output[pk].relative_probability/sum(output[pk].relative_probability) end end end end - for pk in keys(output) - output[pk].relative_probability = @. exp(-output[pk].energy/(k*T)) - output[pk].probability = @. output[pk].relative_probability/sum(output[pk].relative_probability) - end return output end From 4ec19454693598ca0e95017d677c198fc5cfc4dc Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 27 Oct 2025 02:55:03 -0300 Subject: [PATCH 68/90] Fix --- src/Reweighting/Reweighting.jl | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 61410660..f6033b5c 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -298,6 +298,20 @@ end 63.52665469980029 ] atol = 1.e-3 + @test res["a"].probability ≈ [ + 8.503144223910598e-39 + 2.332461665989855e-58 + 6.958105738162862e-46 + 9.521193580872743e-18 + 5.554501296481423e-13 + 1.1799321005648997e-57 + 0.9999997317889862 + 7.437974307845558e-62 + 1.141782675765464e-27 + 2.682104584745969e-7 + ] atol = 1.e-3 + + @test res["a"].distances ≈ [ 7.0, 9.0, From 737f9dfa5d710c47794d7f697c03b2894af9ce2e Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Mon, 27 Oct 2025 03:04:50 -0300 Subject: [PATCH 69/90] Fix --- src/Reweighting/Reweighting.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index f6033b5c..6192f468 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -398,7 +398,7 @@ end 9.0, 9.0, 0.0 - ] atol = 1.e-4 + ] atol = 1.e-2 @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, From 882eaff426aa04cd4ad2ab1051876549165340a5 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Sun, 16 Nov 2025 12:52:21 -0300 Subject: [PATCH 70/90] Changed output to non-mutable structure --- src/Reweighting/Reweight.jl | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index d3eed53f..08472a7c 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -179,6 +179,7 @@ function reweight( k::Real = 1.0, #Boltzmann constant T::Real = 1.0, #Temperature cutoff::Real = 12.0, #Cutoff of distances + tol::Real = 1.e-16 #Tolerance to consider a distance contribution ) #Defining results output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => @@ -251,7 +252,7 @@ function reweight( for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - output[pk].distances[iframe] += abs(output[pk].energy[iframe]) != 0 ? 1 : 0 + output[pk].distances[iframe] += abs(output[pk].energy[iframe]) >= tol ? 1 : 0 end end computed_energy = 0 From c226280e5d0f5f3fef33ca27c10e2fa104608a12 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 15:51:57 -0300 Subject: [PATCH 71/90] Removed mutable structure --- src/Reweighting/Reweight.jl | 26 ++++++++++++++++++-------- 1 file changed, 18 insertions(+), 8 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 08472a7c..cf38955f 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -7,7 +7,7 @@ Structure that contains the result of the reweighting analysis of the sequence. `energy` is a vector that contains the energy difference for each frame in the simulation after applying some perturbation. """ -mutable struct ReweightResults{T<:Real} +struct ReweightResults{T<:Real} probability::Vector{T} relative_probability::Vector{T} energy::Vector{T} @@ -182,12 +182,13 @@ function reweight( tol::Real = 1.e-16 #Tolerance to consider a distance contribution ) #Defining results - output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => - ReweightResults( + res_dic = OrderedCollections.OrderedDict{Any, Vector{Vector{Real}}}(i => + [ zeros(length(simulation)), zeros(length(simulation)), zeros(length(simulation)), - zeros(length(simulation))) + zeros(length(simulation)) + ] for i in keys(pert_input.perturbations) ) @@ -251,8 +252,8 @@ function reweight( for pk in keys(pert_input.perturbations) for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - output[pk].distances[iframe] += abs(output[pk].energy[iframe]) >= tol ? 1 : 0 + res_dic[pk][3][iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + res_dic[pk][4][iframe] += abs(res_dic[pk][3][iframe]) >= tol ? 1 : 0 end end computed_energy = 0 @@ -261,9 +262,18 @@ function reweight( end end for pk in keys(output) - output[pk].relative_probability = exp.(-output[pk].energy/(k*T)) - output[pk].probability = output[pk].relative_probability/sum(output[pk].relative_probability) + res_dic[pk][2] = exp.(-output[pk].energy/(k*T)) + res_dic[pk][1] = output[pk].relative_probability/sum(output[pk].relative_probability) end + output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => + ReweightResults( + res_dic[i][1], + res_dic[i][2], + res_dic[i][3], + res_dic[i][4] + ) + for i in keys(pert_input.perturbations) + ) return output end From d5b3c85f1cee70b99875cee794cf80d2867f9267 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 16:05:13 -0300 Subject: [PATCH 72/90] Minor correction --- src/Reweighting/Reweight.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index cf38955f..cd73a343 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -261,9 +261,9 @@ function reweight( end end end - for pk in keys(output) - res_dic[pk][2] = exp.(-output[pk].energy/(k*T)) - res_dic[pk][1] = output[pk].relative_probability/sum(output[pk].relative_probability) + for pk in keys(res_dic) + res_dic[pk][2] = exp.(-res_dic[pk][3]/(k*T)) + res_dic[pk][1] = res_dic[pk][2]/sum(output[pk][2]) end output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => ReweightResults( From 2644811d835c801a57f331c45b6c44730e03e405 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 16:31:03 -0300 Subject: [PATCH 73/90] Minor correction --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index cd73a343..6920a394 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -263,7 +263,7 @@ function reweight( end for pk in keys(res_dic) res_dic[pk][2] = exp.(-res_dic[pk][3]/(k*T)) - res_dic[pk][1] = res_dic[pk][2]/sum(output[pk][2]) + res_dic[pk][1] = res_dic[pk][2]/sum(res_dic[pk][2]) end output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => ReweightResults( From 9b9036d5519f09aaf05245c86531e985452f5773 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 16:38:59 -0300 Subject: [PATCH 74/90] Minor corrections --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 6920a394..ec592974 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -232,7 +232,7 @@ function reweight( pert_input.perturbations[pk].subgroup1, pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, - output[pk].distances, + res_dic[i][4], iframe), system ) From cc2a4c6c244d2654390f568f142c4ac431d4aefc Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 16:39:37 -0300 Subject: [PATCH 75/90] Minor fix --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index ec592974..c68ad538 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -232,7 +232,7 @@ function reweight( pert_input.perturbations[pk].subgroup1, pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, - res_dic[i][4], + res_dic[pk][4], iframe), system ) From e8f0de4092ad01fa952e80d208e9139f6622e879 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 16:46:38 -0300 Subject: [PATCH 76/90] minor fix --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index c68ad538..7864ff16 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -224,7 +224,7 @@ function reweight( output_name = :total_energy ) for pk in keys(pert_input.perturbations) - output[pk].energy[iframe] = map_pairwise!( + res_dic[pk][3][iframe] = map_pairwise!( (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func( i, j, From 0bea88b945d4cd73fd635c73e547e1a1b6845c0b Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 16:53:53 -0300 Subject: [PATCH 77/90] Erased unused function --- src/Reweighting/Reweight.jl | 99 ------------------------------------- 1 file changed, 99 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 7864ff16..44bc6a89 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -277,105 +277,6 @@ function reweight( return output end -#Function for one molecular entity -function reweight( - simulation::Simulation, #Simulation object - pert_input::SystemPerturbationsOneGroup; #Data structure containing molecular entities and their subgroups whose distances will be perturbed - all_distances::Bool = false, #Flag to use CellListMap, computing all possible distances between the entities besides minimum distances - k::Real = 1.0, #Boltzmann constant - T::Real = 1.0, #Temperature - cutoff::Real = 12.0, #Cutoff of distances -) - #Defining results - output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => - ReweightResults( - zeros(length(simulation)), - zeros(length(simulation)), - zeros(length(simulation)), - zeros(length(simulation))) - for i in keys(pert_input.perturbations) - ) - - #Number of atoms per molecule - n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 - computed_energy = 0 - - #Defining function if CellListMap option is activated - function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) - atomic_indexes_per_molecule = [collect((mol - 1) * pert_input.number_atoms_group1 + 1 : 1 : mol * pert_input.number_atoms_group1) for mol in 1:n_molecules_gp1] - for m in eachindex(atomic_indexes_per_molecule) - if (is_in(atomic_indexes_per_molecule[m], i) && is_in(atomic_indexes_per_molecule[m], j)) || (is_in(atomic_indexes_per_molecule[m], j) && is_in(atomic_indexes_per_molecule[m], i)) - return 0. - end - end - if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) - eng = pert_func(d) - if eng != 0 - distance_vec[frame] += 1 - return eng - end - end - return 0. - end - - #Performing computation for every frame - @showprogress for (iframe, frame) in enumerate(simulation) - coordinates = positions(frame) - gp_coord = coordinates[pert_input.group1] - uc = unitcell(frame) - if all_distances - system = ParticleSystem( - xpositions = gp_coord, - unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, - cutoff = cutoff, - output = 0.0, - output_name = :total_energy - ) - for pk in keys(pert_input.perturbations) - output[pk].energy[iframe] = map_pairwise!( - (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func_one_group( - i, - j, - sqrt(d2), - pert_input.perturbations[pk].subgroup1, - pert_input.perturbations[pk].subgroup2, - pert_input.perturbations[pk].perturbation_function, - output[pk].distances, - iframe), - system - ) - system.output = 0.0 - end - else - for mol_ind in 1:n_molecules_gp1 - i_index = (mol_ind - 1) * pert_input.number_atoms_group1 + 1 - f_index = mol_ind * pert_input.number_atoms_group1 - gp_coord_ref = gp_coord[i_index : f_index] - gp_1_list, gp_2_list = minimum_distances( - xpositions = gp_coord_ref, - ypositions = gp_coord, - xn_atoms_per_molecule = pert_input.number_atoms_group1, - yn_atoms_per_molecule = pert_input.number_atoms_group1, - unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, - cutoff = cutoff - ) - for pk in keys(pert_input.perturbations) #CORRIGIR CONTRIBUIÇÕES DIFERENTES (SÓ FUNCIONA PARA CONTRIBUIÇÕES IGUAIS) - for d_i in eachindex(gp_2_list) - if gp_2_list[d_i].within_cutoff && is_in(collect(i_index:1:f_index), gp_2_list[d_i].i) == false && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group1[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - output[pk].energy[iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 - output[pk].distances[iframe] += output[pk].energy[iframe] != 0 ? 1/2 : 0 - end - end - computed_energy = 0 - output[pk].relative_probability = exp.(-output[pk].energy/(k*T)) - output[pk].probability = output[pk].relative_probability/sum(output[pk].relative_probability) - end - end - end - end - return output -end - #Checking if PDB file and input match function check_input(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String, debug::Bool) check = length(unique(PDBTools.residue.(PDBTools.select(simulation.atoms, atom_group)))) #check number of residues (number of molecules) in PDB From e57ba9b06022002bc42a6fdb4b0720356b7dfac3 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Thu, 27 Nov 2025 17:02:07 -0300 Subject: [PATCH 78/90] Fix --- src/Reweighting/Reweight.jl | 112 ++++++++++++++++++++++++++++++++++++ 1 file changed, 112 insertions(+) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 44bc6a89..5d2ecb48 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -277,6 +277,118 @@ function reweight( return output end +#Function for one molecular entity +function reweight( + simulation::Simulation, #Simulation object + pert_input::SystemPerturbationsOneGroup; #Data structure containing molecular entities and their subgroups whose distances will be perturbed + all_distances::Bool = false, #Flag to use CellListMap, computing all possible distances between the entities besides minimum distances + k::Real = 1.0, #Boltzmann constant + T::Real = 1.0, #Temperature + cutoff::Real = 12.0, #Cutoff of distances + tol::Real = 1.e-16 #Tolerance to consider a distance contribution +) + #Defining results + res_dic = OrderedCollections.OrderedDict{Any, Vector{Vector{Real}}}(i => + [ + zeros(length(simulation)), + zeros(length(simulation)), + zeros(length(simulation)), + zeros(length(simulation)) + ] + for i in keys(pert_input.perturbations) + ) + + #Number of atoms per molecule + n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 + computed_energy = 0 + + #Defining function if CellListMap option is activated + function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) + atomic_indexes_per_molecule = [collect((mol - 1) * pert_input.number_atoms_group1 + 1 : 1 : mol * pert_input.number_atoms_group1) for mol in 1:n_molecules_gp1] + for m in eachindex(atomic_indexes_per_molecule) + if (is_in(atomic_indexes_per_molecule[m], i) && is_in(atomic_indexes_per_molecule[m], j)) || (is_in(atomic_indexes_per_molecule[m], j) && is_in(atomic_indexes_per_molecule[m], i)) + return 0. + end + end + if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) + eng = pert_func(d) + if eng != 0 + distance_vec[frame] += 1 + return eng + end + end + return 0. + end + + #Performing computation for every frame + @showprogress for (iframe, frame) in enumerate(simulation) + coordinates = positions(frame) + gp_coord = coordinates[pert_input.group1] + uc = unitcell(frame) + if all_distances + system = ParticleSystem( + xpositions = gp_coord, + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, + cutoff = cutoff, + output = 0.0, + output_name = :total_energy + ) + for pk in keys(pert_input.perturbations) + res_dic[pk][3][iframe] = map_pairwise!( + (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func_one_group( + i, + j, + sqrt(d2), + pert_input.perturbations[pk].subgroup1, + pert_input.perturbations[pk].subgroup2, + pert_input.perturbations[pk].perturbation_function, + res_dic[pk][4], + iframe), + system + ) + system.output = 0.0 + end + else + for mol_ind in 1:n_molecules_gp1 + i_index = (mol_ind - 1) * pert_input.number_atoms_group1 + 1 + f_index = mol_ind * pert_input.number_atoms_group1 + gp_coord_ref = gp_coord[i_index : f_index] + gp_1_list, gp_2_list = minimum_distances( + xpositions = gp_coord_ref, + ypositions = gp_coord, + xn_atoms_per_molecule = pert_input.number_atoms_group1, + yn_atoms_per_molecule = pert_input.number_atoms_group1, + unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, + cutoff = cutoff + ) + for pk in keys(pert_input.perturbations) #CORRIGIR CONTRIBUIÇÕES DIFERENTES (SÓ FUNCIONA PARA CONTRIBUIÇÕES IGUAIS) + for d_i in eachindex(gp_2_list) + if gp_2_list[d_i].within_cutoff && is_in(collect(i_index:1:f_index), gp_2_list[d_i].i) == false && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group1[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) + res_dic[pk][3][iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 + res_dic[pk][4][iframe] += abs(res_dic[pk][3][iframe]) >= tol ? 1/2 : 0 + end + end + computed_energy = 0 + end + end + end + end + for pk in keys(res_dic) + res_dic[pk][2] = exp.(-res_dic[pk][3]/(k*T)) + res_dic[pk][1] = res_dic[pk][2]/sum(res_dic[pk][2]) + end + output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => + ReweightResults( + res_dic[i][1], + res_dic[i][2], + res_dic[i][3], + res_dic[i][4] + ) + for i in keys(pert_input.perturbations) + ) + return output +end + #Checking if PDB file and input match function check_input(simulation::Simulation, atom_group::Union{String, Function}, n_mol_per_group::Int, name::String, debug::Bool) check = length(unique(PDBTools.residue.(PDBTools.select(simulation.atoms, atom_group)))) #check number of residues (number of molecules) in PDB From d9656d855e3ce9a5eba9ef366b418619a888e1d8 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 28 Nov 2025 10:24:19 -0300 Subject: [PATCH 79/90] added more tolerance to the test --- src/Reweighting/Reweighting.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 6192f468..c005a331 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -398,7 +398,7 @@ end 9.0, 9.0, 0.0 - ] atol = 1.e-2 + ] atol = 1.e-5 @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, From 443a324f0e3d8ad9043a8625625b566e211887d8 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 28 Nov 2025 10:38:59 -0300 Subject: [PATCH 80/90] Minor fix --- src/Reweighting/Reweighting.jl | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index c005a331..9925629f 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -312,7 +312,7 @@ end ] atol = 1.e-3 - @test res["a"].distances ≈ [ + @test res["a"].distances == [ 7.0, 9.0, 7.0, @@ -323,7 +323,7 @@ end 8.0, 5.0, 4.0 - ] atol = 1.e-3 + ] @test res["b"].energy ≈ [ 129.7620583116274, @@ -387,7 +387,7 @@ end 0.0 ] atol = 1.e-3 - @test res["a"].distances ≈ [ + @test res["a"].distances == [ 18.0, 27.0, 9.0, @@ -398,7 +398,7 @@ end 9.0, 9.0, 0.0 - ] atol = 1.e-5 + ] @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, @@ -413,7 +413,7 @@ end 0.0 ] atol = 1.e-4 - @test res["b"].distances ≈ [ + @test res["b"].distances == [ 8.0, 12.0, 4.0, @@ -424,5 +424,5 @@ end 4.0, 4.0, 0.0 - ] atol = 1.e-4 + ] end \ No newline at end of file From 5aaa9c1333830a7ab19fb66e145e7e39fbce843f Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 28 Nov 2025 10:53:58 -0300 Subject: [PATCH 81/90] Minor fix --- src/Reweighting/Reweight.jl | 6 +++--- src/Reweighting/Reweighting.jl | 32 ++++++++++++++++---------------- 2 files changed, 19 insertions(+), 19 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 5d2ecb48..cec2bcba 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -285,7 +285,7 @@ function reweight( k::Real = 1.0, #Boltzmann constant T::Real = 1.0, #Temperature cutoff::Real = 12.0, #Cutoff of distances - tol::Real = 1.e-16 #Tolerance to consider a distance contribution + tol::Real = 1.e-32 #Tolerance to consider a distance contribution ) #Defining results res_dic = OrderedCollections.OrderedDict{Any, Vector{Vector{Real}}}(i => @@ -312,10 +312,10 @@ function reweight( end if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) eng = pert_func(d) - if eng != 0 + if abs(eng) >= tol distance_vec[frame] += 1 - return eng end + return eng end return 0. end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 9925629f..01da7221 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -299,20 +299,20 @@ end ] atol = 1.e-3 @test res["a"].probability ≈ [ - 8.503144223910598e-39 - 2.332461665989855e-58 - 6.958105738162862e-46 - 9.521193580872743e-18 - 5.554501296481423e-13 - 1.1799321005648997e-57 - 0.9999997317889862 - 7.437974307845558e-62 - 1.141782675765464e-27 - 2.682104584745969e-7 + 8.503144223910598e-39 + 2.332461665989855e-58 + 6.958105738162862e-46 + 9.521193580872743e-18 + 5.554501296481423e-13 + 1.1799321005648997e-57 + 0.9999997317889862 + 7.437974307845558e-62 + 1.141782675765464e-27 + 2.682104584745969e-7 ] atol = 1.e-3 - @test res["a"].distances == [ + @test res["a"].distances ≈ [ 7.0, 9.0, 7.0, @@ -323,7 +323,7 @@ end 8.0, 5.0, 4.0 - ] + ] atol = 1.e-3 @test res["b"].energy ≈ [ 129.7620583116274, @@ -387,7 +387,7 @@ end 0.0 ] atol = 1.e-3 - @test res["a"].distances == [ + @test res["a"].distances ≈ [ 18.0, 27.0, 9.0, @@ -398,7 +398,7 @@ end 9.0, 9.0, 0.0 - ] + ] atol = 1.e-4 @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, @@ -413,7 +413,7 @@ end 0.0 ] atol = 1.e-4 - @test res["b"].distances == [ + @test res["b"].distances ≈ [ 8.0, 12.0, 4.0, @@ -424,5 +424,5 @@ end 4.0, 4.0, 0.0 - ] + ] atol = 1.e-4 end \ No newline at end of file From f7fbf0c49748e382bacbaa3546fd4f4296922de6 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 28 Nov 2025 13:50:55 -0300 Subject: [PATCH 82/90] . --- src/Reweighting/Reweight.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index cec2bcba..81a6458f 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -313,7 +313,7 @@ function reweight( if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) eng = pert_func(d) if abs(eng) >= tol - distance_vec[frame] += 1 + distance_vec[frame] += 2 end return eng end From d88b5d5967fd9baef14b7d7ec9ddd7a1fe3aca63 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 28 Nov 2025 14:21:27 -0300 Subject: [PATCH 83/90] Fix --- src/Reweighting/Reweight.jl | 2 +- src/Reweighting/Reweighting.jl | 10 +++++----- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 81a6458f..cec2bcba 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -313,7 +313,7 @@ function reweight( if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) eng = pert_func(d) if abs(eng) >= tol - distance_vec[frame] += 2 + distance_vec[frame] += 1 end return eng end diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 01da7221..20f86806 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -387,7 +387,7 @@ end 0.0 ] atol = 1.e-3 - @test res["a"].distances ≈ [ + @test res["a"].distances == [ 18.0, 27.0, 9.0, @@ -400,7 +400,7 @@ end 0.0 ] atol = 1.e-4 - @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO + @test res["b"].energy == [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, 226.09738285953762, 68.69849119519456, @@ -411,9 +411,9 @@ end 102.94000222371807, 84.81409883203321, 0.0 - ] atol = 1.e-4 + ] - @test res["b"].distances ≈ [ + @test res["b"].distances == [ 8.0, 12.0, 4.0, @@ -424,5 +424,5 @@ end 4.0, 4.0, 0.0 - ] atol = 1.e-4 + ] end \ No newline at end of file From d57376fde2726767001c8ab2027d902588f2fabe Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 28 Nov 2025 14:43:24 -0300 Subject: [PATCH 84/90] . --- src/Reweighting/Reweighting.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 20f86806..154d0375 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -398,7 +398,7 @@ end 9.0, 9.0, 0.0 - ] atol = 1.e-4 + ] @test res["b"].energy == [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, From aa0758b2eaf10b3b17ac5e76da168974f0b8e60a Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Fri, 28 Nov 2025 14:44:13 -0300 Subject: [PATCH 85/90] .# Please enter the commit message for your changes. Lines starting --- src/Reweighting/Reweighting.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 154d0375..972f1c00 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -400,7 +400,7 @@ end 0.0 ] - @test res["b"].energy == [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO + @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO 140.8590610379914, 226.09738285953762, 68.69849119519456, @@ -411,7 +411,7 @@ end 102.94000222371807, 84.81409883203321, 0.0 - ] + ] atol = 1.e-3 @test res["b"].distances == [ 8.0, From 5aaa18d0490f5003372ca6760039840e49653b9d Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 24 Dec 2025 00:13:06 -0300 Subject: [PATCH 86/90] Massive Rework --- src/Reweighting/Reweight.jl | 245 +++++++++++++++++++++----------- src/Reweighting/Reweighting.jl | 247 ++++++++++++++++----------------- 2 files changed, 285 insertions(+), 207 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index cec2bcba..18e6bf7d 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -8,16 +8,19 @@ Structure that contains the result of the reweighting analysis of the sequence. `energy` is a vector that contains the energy difference for each frame in the simulation after applying some perturbation. """ struct ReweightResults{T<:Real} - probability::Vector{T} - relative_probability::Vector{T} - energy::Vector{T} - distances::Vector{T} + probabilities::Vector{Vector{T}} + relative_probabilities::Vector{Vector{T}} + energies::Vector{Vector{T}} + distances::Vector{Int} + entropy_diff::Vector{T} + scaling::Vector{<:Real} end struct Perturbation{F<:Function} subgroup1::Vector{Int} subgroup2::Vector{Int} perturbation_function::F + scaling::Vector{<:Real} end struct SystemPerturbations @@ -34,9 +37,49 @@ struct SystemPerturbationsOneGroup perturbations::OrderedCollections.OrderedDict{Any, Perturbation} end -Perturbation(atoms, subgroup1::Union{String, Function}, subgroup2::Union{String, Function}, perturbation_function::Function) = - Perturbation(PDBTools.selindex(atoms, subgroup1), PDBTools.selindex(atoms, subgroup2), perturbation_function) -""" +####CellListMap configuration +mutable struct EnergyAndDistances + energy::Float64 + distances::Int64 +end + +CellListMap.copy_output(x::EnergyAndDistances) = EnergyAndDistances(copy(x.energy), copy(x.distances)) + +function CellListMap.reset_output!(output::EnergyAndDistances) + output.energy = 0.0 + output.distances = 0 + return output +end + +function CellListMap.reducer(x::EnergyAndDistances, y::EnergyAndDistances) + x.energy += y.energy + x.distances += y.distances + return EnergyAndDistances(x.energy, x.distances) +end +#### + +function Perturbation( + atoms, + subgroup1::Union{String, Function}, + subgroup2::Union{String, Function}, + perturbation_function::Function, + scaling::Vector{<:Real} +) + + v1 = PDBTools.selindex(atoms, subgroup1) + v2 = PDBTools.selindex(atoms, subgroup2) + if v1 == v2 || (v1 != v2 && isdisjoint(v1, v2)) + return Perturbation(v1, v2, perturbation_function, scaling) + else + return error( + """ + Selected subgroups have overlap of atoms but they are not equal. + Subgroups must be either equal or completly different. + """) + end +end + + """ reweight( simulation::Simulation, f_perturbation::Function, @@ -171,6 +214,7 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) """) end + #Function for two molecular entities function reweight( simulation::Simulation, #Simulation object @@ -181,15 +225,16 @@ function reweight( cutoff::Real = 12.0, #Cutoff of distances tol::Real = 1.e-16 #Tolerance to consider a distance contribution ) + #Defining results - res_dic = OrderedCollections.OrderedDict{Any, Vector{Vector{Real}}}(i => + raw_output = OrderedCollections.OrderedDict{Any, Vector{AbstractVector}}(k => [ - zeros(length(simulation)), - zeros(length(simulation)), - zeros(length(simulation)), - zeros(length(simulation)) + [[zeros(length(simulation))] for δ in pert_input.perturbations[k].scaling], + [[zeros(length(simulation))] for δ in pert_input.perturbations[k].scaling], + zeros(length(simulation)), + zeros(Int, length(simulation)), ] - for i in keys(pert_input.perturbations) + for k in keys(pert_input.perturbations) ) #Number of atoms per molecule @@ -197,15 +242,14 @@ function reweight( computed_energy = 0 #Defining function if CellListMap option is activated - function cell_list_func(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) + function energy_and_distances!(i,j,d, subgroup1, subgroup2, pert_func::Function, out::EnergyAndDistances) if is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group2[j]) - eng = pert_func(d) - if eng != 0 - distance_vec[frame] += 1 - return eng + out.energy += pert_func(d) + if abs(out.energy) >= tol + out.distances += 1 end end - return 0. + return out end #Performing computation for every frame @@ -220,23 +264,26 @@ function reweight( ypositions = gp_2_coord, unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, cutoff = cutoff, - output = 0.0, - output_name = :total_energy + output = EnergyAndDistances(0.0, 0), + output_name = :energy_and_distances ) for pk in keys(pert_input.perturbations) - res_dic[pk][3][iframe] = map_pairwise!( - (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func( + map_pairwise!( + (x, y, i, j, d2, output) -> energy_and_distances!( i, j, sqrt(d2), pert_input.perturbations[pk].subgroup1, pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, - res_dic[pk][4], - iframe), - system + output + ), + system ) - system.output = 0.0 + raw_output[pk][3][iframe] = system.energy_and_distances.energy + raw_output[pk][4][iframe] = system.energy_and_distances.distances + system.energy_and_distances.energy = 0.0 + system.energy_and_distances.distances = 0 end else for mol_ind in 1:n_molecules_gp1 @@ -252,8 +299,9 @@ function reweight( for pk in keys(pert_input.perturbations) for d_i in eachindex(gp_2_list) if gp_2_list[d_i].within_cutoff && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group2[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - res_dic[pk][3][iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) - res_dic[pk][4][iframe] += abs(res_dic[pk][3][iframe]) >= tol ? 1 : 0 + computed_energy = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + raw_output[pk][3][iframe] += computed_energy + raw_output[pk][4][iframe] += abs(computed_energy) >= tol ? 1 : 0 end end computed_energy = 0 @@ -261,18 +309,21 @@ function reweight( end end end - for pk in keys(res_dic) - res_dic[pk][2] = exp.(-res_dic[pk][3]/(k*T)) - res_dic[pk][1] = res_dic[pk][2]/sum(res_dic[pk][2]) + for pk in keys(raw_output) + raw_output[pk][3] = [δ * raw_output[pk][3] for δ in pert_input.perturbations[pk].scaling] + raw_output[pk][2] = [exp.(-raw_output[pk][3][δ]/(k*T)) for δ in eachindex(raw_output[pk][3])] + raw_output[pk][1] = [raw_output[pk][2][δ]/sum(raw_output[pk][2][δ]) for δ in eachindex(raw_output[pk][2])] end - output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => + output = OrderedCollections.OrderedDict{Any, ReweightResults}(kys => ReweightResults( - res_dic[i][1], - res_dic[i][2], - res_dic[i][3], - res_dic[i][4] + raw_output[kys][1], + raw_output[kys][2], + raw_output[kys][3], + raw_output[kys][4], + [-k*(sum(raw_output[kys][1][δ] .* log.(raw_output[kys][1][δ])) - log(1/length(simulation))) for δ in eachindex(pert_input.perturbations[kys].scaling)], + pert_input.perturbations[kys].scaling ) - for i in keys(pert_input.perturbations) + for kys in keys(pert_input.perturbations) ) return output end @@ -287,37 +338,46 @@ function reweight( cutoff::Real = 12.0, #Cutoff of distances tol::Real = 1.e-32 #Tolerance to consider a distance contribution ) + #Case vector for min distances + cases = OrderedCollections.OrderedDict{Any, Vector{<:Real}}(k => + zeros(4) + for k in keys(pert_input.perturbations) + ) + + for k in keys(pert_input.perturbations) + cases[k] = check_vecs(pert_input.perturbations[k].subgroup1, pert_input.perturbations[k].subgroup2) + end + #Defining results - res_dic = OrderedCollections.OrderedDict{Any, Vector{Vector{Real}}}(i => + raw_output = OrderedCollections.OrderedDict{Any, Vector{AbstractVector}}(k => [ - zeros(length(simulation)), - zeros(length(simulation)), - zeros(length(simulation)), - zeros(length(simulation)) + [[zeros(length(simulation))] for δ in pert_input.perturbations[k].scaling], + [[zeros(length(simulation))] for δ in pert_input.perturbations[k].scaling], + zeros(length(simulation)), + zeros(length(simulation)), ] - for i in keys(pert_input.perturbations) + for k in keys(pert_input.perturbations) ) #Number of atoms per molecule n_molecules_gp1 = length(pert_input.group1) ÷ pert_input.number_atoms_group1 computed_energy = 0 + #division factor for double counting + dvf = 1 + #Defining function if CellListMap option is activated - function cell_list_func_one_group(i, j, d, subgroup1, subgroup2, pert_func::Function, distance_vec, frame) - atomic_indexes_per_molecule = [collect((mol - 1) * pert_input.number_atoms_group1 + 1 : 1 : mol * pert_input.number_atoms_group1) for mol in 1:n_molecules_gp1] - for m in eachindex(atomic_indexes_per_molecule) - if (is_in(atomic_indexes_per_molecule[m], i) && is_in(atomic_indexes_per_molecule[m], j)) || (is_in(atomic_indexes_per_molecule[m], j) && is_in(atomic_indexes_per_molecule[m], i)) - return 0. - end - end - if (is_in(subgroup1, pert_input.group1[i]) && is_in(subgroup2, pert_input.group1[j])) || (is_in(subgroup2, pert_input.group1[i]) && is_in(subgroup1, pert_input.group1[j])) - eng = pert_func(d) - if abs(eng) >= tol - distance_vec[frame] += 1 + function energy_and_distances!(i,j,d, subgroup1, subgroup2, pert_func::Function, output::EnergyAndDistances) + gp1 = pert_input.group1 + mol1 = (i - 1) ÷ pert_input.number_atoms_group1 + 1 + mol2 = (j - 1) ÷ pert_input.number_atoms_group1 + 1 + if (is_in(subgroup1, gp1[i]) && is_in(subgroup2, gp1[j]) && mol1 != mol2) || (is_in(subgroup1, gp1[j]) && is_in(subgroup2, gp1[i]) && mol1 != mol2) + output.energy += pert_func(d) + if abs(output.energy) >= tol + output.distances += 1 end - return eng end - return 0. + return output end #Performing computation for every frame @@ -330,23 +390,26 @@ function reweight( xpositions = gp_coord, unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, cutoff = cutoff, - output = 0.0, - output_name = :total_energy + output = EnergyAndDistances(0.0, 0), + output_name = :energy_and_distances ) for pk in keys(pert_input.perturbations) - res_dic[pk][3][iframe] = map_pairwise!( - (x, y, i, j, d2, total_energy) -> total_energy + cell_list_func_one_group( - i, - j, - sqrt(d2), - pert_input.perturbations[pk].subgroup1, - pert_input.perturbations[pk].subgroup2, + map_pairwise!( + (x, y, i, j, d2, output) -> energy_and_distances!( + i, + j, + sqrt(d2), + pert_input.perturbations[pk].subgroup1, + pert_input.perturbations[pk].subgroup2, pert_input.perturbations[pk].perturbation_function, - res_dic[pk][4], - iframe), - system + output + ), + system ) - system.output = 0.0 + raw_output[pk][3][iframe] = system.energy_and_distances.energy + raw_output[pk][4][iframe] = system.energy_and_distances.distances + system.energy_and_distances.energy = 0.0 + system.energy_and_distances.distances = 0 end else for mol_ind in 1:n_molecules_gp1 @@ -361,30 +424,40 @@ function reweight( unitcell = uc.orthorhombic ? diag(uc.matrix) : uc.matrix, cutoff = cutoff ) - for pk in keys(pert_input.perturbations) #CORRIGIR CONTRIBUIÇÕES DIFERENTES (SÓ FUNCIONA PARA CONTRIBUIÇÕES IGUAIS) + for pk in keys(pert_input.perturbations) + sg1 = pert_input.perturbations[pk].subgroup1 + sg2 = pert_input.perturbations[pk].subgroup2 for d_i in eachindex(gp_2_list) - if gp_2_list[d_i].within_cutoff && is_in(collect(i_index:1:f_index), gp_2_list[d_i].i) == false && is_in(pert_input.perturbations[pk].subgroup2, pert_input.group1[gp_2_list[d_i].i]) && is_in(pert_input.perturbations[pk].subgroup1, pert_input.group1[gp_2_list[d_i].j]) - res_dic[pk][3][iframe] += pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d)/2 - res_dic[pk][4][iframe] += abs(res_dic[pk][3][iframe]) >= tol ? 1/2 : 0 + if gp_2_list[d_i].within_cutoff && is_in(collect(i_index:1:f_index), gp_2_list[d_i].i) == false && is_in(sg2, pert_input.group1[gp_2_list[d_i].i]) && is_in(sg1, pert_input.group1[gp_2_list[d_i].j]) + if cases[pk][1] == 1 + dvf = 2 + end + computed_energy = pert_input.perturbations[pk].perturbation_function(gp_2_list[d_i].d) + raw_output[pk][3][iframe] += computed_energy / dvf + raw_output[pk][4][iframe] += abs(computed_energy) >= tol ? 1 / dvf : 0 end end computed_energy = 0 + dvf = 1 end end end end - for pk in keys(res_dic) - res_dic[pk][2] = exp.(-res_dic[pk][3]/(k*T)) - res_dic[pk][1] = res_dic[pk][2]/sum(res_dic[pk][2]) + for pk in keys(raw_output) + raw_output[pk][3] = [δ * raw_output[pk][3] for δ in pert_input.perturbations[pk].scaling] + raw_output[pk][2] = [exp.(-raw_output[pk][3][δ]/(k*T)) for δ in eachindex(raw_output[pk][3])] + raw_output[pk][1] = [raw_output[pk][2][δ]/sum(raw_output[pk][2][δ]) for δ in eachindex(raw_output[pk][2])] end - output = OrderedCollections.OrderedDict{Any, ReweightResults}(i => + output = OrderedCollections.OrderedDict{Any, ReweightResults}(kys => ReweightResults( - res_dic[i][1], - res_dic[i][2], - res_dic[i][3], - res_dic[i][4] + raw_output[kys][1], + raw_output[kys][2], + raw_output[kys][3], + Int.(raw_output[kys][4]), + [-k*(sum(raw_output[kys][1][δ] .* log.(raw_output[kys][1][δ])) - log(1/length(simulation))) for δ in eachindex(pert_input.perturbations[kys].scaling)], + pert_input.perturbations[kys].scaling ) - for i in keys(pert_input.perturbations) + for kys in keys(pert_input.perturbations) ) return output end @@ -419,3 +492,9 @@ function is_in(x, i) end end +function check_vecs(v1, v2) + if v1 == v2 + return [1,0] + end + return [0,1] +end \ No newline at end of file diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 972f1c00..30fbc1d2 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -2,7 +2,7 @@ module Reweighting using ProgressMeter using LinearAlgebra: diag -using CellListMap: ParticleSystem, map_pairwise, map_pairwise! +using CellListMap using ..MolSimToolkit: Simulation, positions, unitcell using ..MolSimToolkit.MolecularMinimumDistances import OrderedCollections @@ -35,7 +35,7 @@ end #Module Reweighting dist(r) = r - Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) + Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist, [1])) input = SystemPerturbations(g1, 1, g2, 3, Dict) @@ -46,7 +46,8 @@ end #Module Reweighting T = 1.0, cutoff = 12.0, ) - @test res[1].energy ≈ [ + + @test res[1].energies[1] ≈ [ 2.66700, 0.0, 0.0, @@ -91,7 +92,7 @@ end dist(r) = r - Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist)) + Dict = OrderedCollections.OrderedDict(1 => Perturbation(simulation.atoms, c1, c2, dist, [-2, -1, 0, 1, 2])) input = SystemPerturbations(g1, 1, g2, 3, Dict) @@ -102,17 +103,12 @@ end T = 1.0, cutoff = 12.0, ) - @test res[1].energy ≈ [ - 5.450897, - 6.018059, - 6.05581, - 5.926243, - 5.067425, - 5.816867, - 5.229802, - 5.382748, - 6.127764, - 6.212621 + @test res[1].energies ≈ [ + -2*[5.450897,6.018059,6.05581,5.926243,5.067425,5.816867,5.229802,5.382748,6.127764, 6.212621], + -[5.450897,6.018059,6.05581,5.926243,5.067425,5.816867,5.229802,5.382748,6.127764, 6.212621], + zeros(10), + [5.450897,6.018059,6.05581,5.926243,5.067425,5.816867,5.229802,5.382748,6.127764, 6.212621], + 2*[5.450897,6.018059,6.05581,5.926243,5.067425,5.816867,5.229802,5.382748,6.127764, 6.212621], ] atol = 1.e-4 end @@ -139,8 +135,8 @@ end dist(r) = r Dict = OrderedCollections.OrderedDict( - "a" => Perturbation(simulation.atoms, c1, c2, dist), - "b" => Perturbation(simulation.atoms, c11, c12, dist) + "a" => Perturbation(simulation.atoms, c1, c2, dist, [-1, 0, 1]), + "b" => Perturbation(simulation.atoms, c11, c12, dist, [1.0]) ) input = SystemPerturbations(g1, 5, g2, 4, Dict) @@ -153,21 +149,23 @@ end cutoff = 15.0, ) - @test res["a"].energy ≈ [ - 6.568418, - 0, - 6.064767, - 0, - 0, - 0, - 9.888358, - 0, - 7.498538, - 0 + @test res["a"].energies ≈ [ + -[6.568418, 0, 6.064767, 0, 0, 0, 9.888358, 0, 7.498538, 0], + zeros(10), + [6.568418, 0, 6.064767, 0, 0, 0, 9.888358, 0, 7.498538, 0], ] atol = 1.e-3 + @test res["a"].probabilities ≈ [ + [0.031440, 4.41428e-5, 0.0190000, 4.41428e-5, 4.41428e-5, 4.41428e-5, 0.869599, 4.41428e-5, 0.079695, 4.41428e-5], + ones(10)/10, + [0.000234, 0.166546, 0.000387, 0.166546, 0.166546, 0.166546, 8.4542e-6, 0.166546, 9.224899e-5, 0.166546], + ] atol = 1.e-5 - @test res["b"].energy ≈ [ + @test res["a"].distances ≈ [ + 1, 0, 1, 0, 0, 0, 1, 0, 1, 0, + ] atol = 1.e-1 + + @test res["b"].energies[1] ≈ [ 6.568418, 5.697282, 6.064767, @@ -254,11 +252,7 @@ end simulation = Simulation("$testdir/Testing_reweighting.pdb", "$testdir/Testing_reweighting_10_frames_trajectory.xtc") - g1 = PDBTools.selindex(simulation.atoms, at -> at.resname == "SOL" && at.residue in [100,120,140,160,180] && at.name != "MW") - -# c1 = at -> at.name in ["HW1", "HW2"] - -# c2 = at -> at.name in ["O"] + g1 = PDBTools.selindex(simulation.atoms, at -> at.resname == "SOL" && at.residue in [100,120,140] && at.name != "MW") c1 = at -> at = true @@ -266,13 +260,13 @@ end c11 = at -> at.name in ["HW1", "HW2"] - c12 = at -> true + c12 = at -> at.name in ["OW"] dist(r) = r Dict = OrderedCollections.OrderedDict( - "a" => Perturbation(simulation.atoms, c1, c2, dist), - "b" => Perturbation(simulation.atoms, c11, c12, dist) + "a" => Perturbation(simulation.atoms, c1, c2, dist,[1]), + "b" => Perturbation(simulation.atoms, c11, c12, dist, [-1,2]) ) input = SystemPerturbationsOneGroup(g1, 3, Dict) @@ -285,57 +279,62 @@ end cutoff = 27.0, ) - @test res["a"].energy ≈ [ - 136.05554345097482, - 181.0981720027807, - 152.37416783247951, - 87.58817228480571, - 76.6141583934713, - 179.4770542337321, - 48.39516109621037, - 189.14883805230835, - 110.43236754714565, - 63.52665469980029 + @test res["a"].energies[1] ≈ [ + 33.45344, + 54.10159, + 16.77879, + 49.15888, + 17.86500, + 67.33274, + 48.39516, + 24.73005, + 20.73088, + 0.0 ] atol = 1.e-3 - @test res["a"].probability ≈ [ - 8.503144223910598e-39 - 2.332461665989855e-58 - 6.958105738162862e-46 - 9.521193580872743e-18 - 5.554501296481423e-13 - 1.1799321005648997e-57 - 0.9999997317889862 - 7.437974307845558e-62 - 1.141782675765464e-27 - 2.682104584745969e-7 - ] atol = 1.e-3 + @test res["a"].probabilities[1] ≈ [ + 2.96043532e-15 + 3.19137596e-24 + 5.16492547e-8 + 4.47269872e-22 + 1.7431271e-8 + 5.7248292e-30 + 9.5995092e-22 + 1.8191801e-11 + 9.9241468e-10 + 0.9999999 + ] atol = 1.e-7 @test res["a"].distances ≈ [ - 7.0, - 9.0, - 7.0, - 4.0, - 4.0, - 8.0, - 2.0, - 8.0, - 5.0, - 4.0 + 2, + 3, + 1, + 2, + 1, + 3, + 2, + 1, + 1, + 0 ] atol = 1.e-3 - @test res["b"].energy ≈ [ - 129.7620583116274, - 114.46581597869775, - 124.40288124305596, - 87.58817228480571, - 68.21332921937714, - 121.37077327618356, - 22.697185701332867, - 176.103612512724, - 101.97801390530358, - 45.92474904398998 + @test res["b"].energies ≈ [ + -[12.58697, 54.10159, 16.778796108272978, 0, 0, 0, 0, 0, 0, 0], + [25.17394, 108.20318, 33.557592216545956, 0, 0, 0, 0, 0, 0, 0] + ] atol = 1.e-4 + + @test res["b"].distances ≈ [ + 1, + 3, + 1, + 0, + 0, + 0, + 0, + 0, + 0, + 0 ] atol = 1.e-4 end @@ -360,8 +359,8 @@ end dist(r) = r Dict = OrderedCollections.OrderedDict( - "a" => Perturbation(simulation.atoms, c1, c2, dist), - "b" => Perturbation(simulation.atoms, c11, c12, dist) + "a" => Perturbation(simulation.atoms, c1, c2, dist, [1]), + "b" => Perturbation(simulation.atoms, c11, c12, dist, [1]) ) input = SystemPerturbationsOneGroup(g1, 3, Dict) @@ -374,55 +373,55 @@ end cutoff = 27.0, ) - @test res["a"].energy ≈ [ - 316.95709175011706, - 510.30880475614055, - 155.54282197934864, - 293.78717961659873, - 168.9915457063237, - 630.7433027192693, - 450.78141452462495, - 231.56648096974462, - 189.66385308799272, + @test res["a"].energies[1] ≈ [ + 316.9570, + 510.3088, + 155.5428, + 293.7871, + 168.9915, + 630.7433, + 450.7814, + 231.5664, + 189.6638, 0.0 ] atol = 1.e-3 @test res["a"].distances == [ - 18.0, - 27.0, - 9.0, - 12.0, - 9.0, - 27.0, - 18.0, - 9.0, - 9.0, - 0.0 + 18, + 27, + 9, + 12, + 9, + 27, + 18, + 9, + 9, + 0 ] - @test res["b"].energy ≈ [ #VIZINHOS MAIS PRÓXIMOS DO MolSimToolkit NÃO SERVIU PARA TESTAR OS RESULTADOS!!!!!!! FALAR COM LEANDRO - 140.8590610379914, - 226.09738285953762, - 68.69849119519456, - 148.9806945785561, - 75.37515540697854, - 280.14468842660045, - 199.80533848971726, - 102.94000222371807, - 84.81409883203321, + @test res["b"].energies[1] ≈ [ + 140.8590, + 226.0973, + 68.6984, + 148.9806, + 75.3751, + 280.1446, + 199.8053, + 102.9400, + 84.8140, 0.0 ] atol = 1.e-3 - @test res["b"].distances == [ - 8.0, - 12.0, - 4.0, - 6.0, - 4.0, - 12.0, - 8.0, - 4.0, - 4.0, - 0.0 + @test res["b"].distances == [ + 8, + 12, + 4, + 6, + 4, + 12, + 8, + 4, + 4, + 0 ] end \ No newline at end of file From 387e1a7e4771daaeb9263c9423db4d7b79b4c499 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 24 Dec 2025 00:45:52 -0300 Subject: [PATCH 87/90] More fix --- src/Reweighting/Reweight.jl | 5 +++-- src/Reweighting/Reweighting.jl | 8 ++++---- 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 18e6bf7d..1bee1f0d 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -63,12 +63,13 @@ function Perturbation( subgroup1::Union{String, Function}, subgroup2::Union{String, Function}, perturbation_function::Function, - scaling::Vector{<:Real} + scaling::Vector{<:Real}; + one_gp::Bool = false ) v1 = PDBTools.selindex(atoms, subgroup1) v2 = PDBTools.selindex(atoms, subgroup2) - if v1 == v2 || (v1 != v2 && isdisjoint(v1, v2)) + if one_gp == false || v1 == v2 || (v1 != v2 && isdisjoint(v1, v2)) return Perturbation(v1, v2, perturbation_function, scaling) else return error( diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 30fbc1d2..8ac4b7fa 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -265,8 +265,8 @@ end dist(r) = r Dict = OrderedCollections.OrderedDict( - "a" => Perturbation(simulation.atoms, c1, c2, dist,[1]), - "b" => Perturbation(simulation.atoms, c11, c12, dist, [-1,2]) + "a" => Perturbation(simulation.atoms, c1, c2, dist,[1]; one_gp=true), + "b" => Perturbation(simulation.atoms, c11, c12, dist, [-1,2]; one_gp=true) ) input = SystemPerturbationsOneGroup(g1, 3, Dict) @@ -359,8 +359,8 @@ end dist(r) = r Dict = OrderedCollections.OrderedDict( - "a" => Perturbation(simulation.atoms, c1, c2, dist, [1]), - "b" => Perturbation(simulation.atoms, c11, c12, dist, [1]) + "a" => Perturbation(simulation.atoms, c1, c2, dist, [1]; one_gp=true), + "b" => Perturbation(simulation.atoms, c11, c12, dist, [1]; one_gp=true) ) input = SystemPerturbationsOneGroup(g1, 3, Dict) From 03f844dbcebc4a9de8a037e47d422cf0ebefc4bf Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 24 Dec 2025 00:54:24 -0300 Subject: [PATCH 88/90] Minor Test Fix --- src/Reweighting/Reweighting.jl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/Reweighting/Reweighting.jl b/src/Reweighting/Reweighting.jl index 8ac4b7fa..8ed862e3 100644 --- a/src/Reweighting/Reweighting.jl +++ b/src/Reweighting/Reweighting.jl @@ -202,8 +202,8 @@ end dist(r) = r Dict = OrderedCollections.OrderedDict( - "a" => Perturbation(simulation.atoms, c1, c2, dist), - "b" => Perturbation(simulation.atoms, c11, c12, dist) + "a" => Perturbation(simulation.atoms, c1, c2, dist, [1]), + "b" => Perturbation(simulation.atoms, c11, c12, dist, [1]) ) input = SystemPerturbations(g1, 5, g2, 4, Dict) @@ -216,7 +216,7 @@ end cutoff = 15.0, ) - @test res["a"].energy ≈ [ + @test res["a"].energies[1] ≈ [ 6.568418, 6.00216, 6.064767, @@ -230,7 +230,7 @@ end ] atol = 1.e-3 - @test res["b"].energy ≈ [ + @test res["b"].energies[1] ≈ [ 27.963684, 24.046826, 26.315003, From 060b3966b4ccb9a489959f7b670cbbda64012496 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 24 Dec 2025 01:49:40 -0300 Subject: [PATCH 89/90] Output Fix --- src/Reweighting/Reweight.jl | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index 1bee1f0d..c9a2f1f1 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -196,23 +196,22 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) FRAME WEIGHTS ------------- - Average probability = $(Statistics.mean(res.probability)) - standard deviation = $(Statistics.std(res.probability)) - - ------------------------------------------- - FRAME WEIGHTS RELATIVE TO THE ORIGINAL ONES - ------------------------------------------- - - Average probability = $(Statistics.mean(res.relative_probability)) - standard deviation = $(Statistics.std(res.relative_probability)) + Average probability = $(Statistics.mean.(res.probabilities)) + standard deviation = $(Statistics.std.(res.probabilities)/sqrt(first(res.probabilities))) ---------------------------------- - COMPUTED ENERGY AFTER PERTURBATION + AVERAGE PERTURBED ENERGIES ---------------------------------- - Average energy = $(Statistics.mean(res.energy)) - standard deviation = $(Statistics.std(res.energy)) + Average Energies = $(Statistics.mean.(res.energies)) + Standard Deviations = $(Statistics.std.(res.energies)/sqrt(first(res.energies))) + + ------------------------------------------- + ENTROPY LOSS DUE TO REWEIGHTING + ------------------------------------------- + Entropy = $(res.entropy_diff) + """) end From 49dbb295f9fe1e3e92ed0d7cdddd0fe4e7f8eb79 Mon Sep 17 00:00:00 2001 From: LV-IQ Date: Wed, 24 Dec 2025 01:51:44 -0300 Subject: [PATCH 90/90] . --- src/Reweighting/Reweight.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Reweighting/Reweight.jl b/src/Reweighting/Reweight.jl index c9a2f1f1..891b1137 100644 --- a/src/Reweighting/Reweight.jl +++ b/src/Reweighting/Reweight.jl @@ -197,14 +197,14 @@ function Base.show(io::IO, mime::MIME"text/plain", res::ReweightResults) ------------- Average probability = $(Statistics.mean.(res.probabilities)) - standard deviation = $(Statistics.std.(res.probabilities)/sqrt(first(res.probabilities))) + standard deviation = $(Statistics.std.(res.probabilities)/sqrt(length(first(res.probabilities)))) ---------------------------------- AVERAGE PERTURBED ENERGIES ---------------------------------- Average Energies = $(Statistics.mean.(res.energies)) - Standard Deviations = $(Statistics.std.(res.energies)/sqrt(first(res.energies))) + Standard Deviations = $(Statistics.std.(res.energies)/sqrt(length(first(res.energies)))) ------------------------------------------- ENTROPY LOSS DUE TO REWEIGHTING

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