From 9f2b36ae6af6ef485c08634b74589705d559cf6e Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 14:32:42 +0300 Subject: [PATCH 01/10] initial implementation of dccm class --- pyinteraph/dccm.py | 56 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) create mode 100644 pyinteraph/dccm.py diff --git a/pyinteraph/dccm.py b/pyinteraph/dccm.py new file mode 100644 index 0000000..3ddbe23 --- /dev/null +++ b/pyinteraph/dccm.py @@ -0,0 +1,56 @@ +import argparse +from collections import OrderedDict +import functools + +import numpy as np +import MDAnalysis as mda +import itertools + + +class DCCMCalculation: + selected_atoms_mapping = { + "CA": "name CA", + } + + def __init__(self, ref, traj, atoms): + self.trajectory = mda.Universe(ref, traj) + self.n_frames = self.trajectory.trajectory.n_frames + self.n_residues = self.trajectory.residues.residues.n_residues + self.selected_atoms = self.selected_atoms_mapping.get(atoms, self.selected_atoms_mapping["CA"]) + + @property + @functools.lru_cache() + def residues_with_atom_number(self): + residues = OrderedDict() + for res in self.trajectory.residues: + residues[f"{res.resnum}{res.resname}"] = res.atoms.select_atoms(self.selected_atoms).atoms.ix_array + return residues + + @property + @functools.lru_cache() + def coordinates_by_residue(self): + traj_by_res = np.zeros(shape=(self.n_residues, self.n_frames,)) + for i, traj in enumerate(self.trajectory.trajectory): + for res_num in range(0, self.n_residues): + # np.mean to compute geometric center + traj_by_res[res_num][traj.frame] = np.mean(traj.positions[list(self.residues_with_atom_number.values())[res_num]]) + return traj_by_res + + def compute(self): + comb = list(itertools.combinations_with_replacement(list(range(0, self.n_residues)), 2)) + corr = np.zeros(shape=(self.n_residues, self.n_residues)) + for i, j in comb: + corr[i, j] = np.corrcoef(self.coordinates_by_residue[i, :], self.coordinates_by_residue[j, :])[1][0] + return corr + + +parser = argparse.ArgumentParser() +parser.add_argument('--ref', type=str, required=True) +parser.add_argument('--traj', type=str, required=True) +parser.add_argument('--atoms', type=str, required=False) +args = parser.parse_args() + + +dccm = DCCMCalculation(args.ref, args.traj, args.atoms) +corr = dccm.compute() +print(corr) From cee477004c44cc009213a929c8a3c10a79dc1bbc Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 17:53:17 +0300 Subject: [PATCH 02/10] write output to a file --- pyinteraph/dat2graphml.py | 2 +- pyinteraph/dccm.py | 33 ++++++++++++++++++++++++--------- pyinteraph/dccm_2.py | 0 3 files changed, 25 insertions(+), 10 deletions(-) create mode 100644 pyinteraph/dccm_2.py diff --git a/pyinteraph/dat2graphml.py b/pyinteraph/dat2graphml.py index c5a3bc4..b9d38ad 100644 --- a/pyinteraph/dat2graphml.py +++ b/pyinteraph/dat2graphml.py @@ -38,7 +38,7 @@ def __init__(self, valid_extensions, file_name): def validate_file_extension(self): given_extension = os.path.splitext(self.file_name)[1][1:] if given_extension not in self.valid_extensions: - self.parser.error(f"Invalid file extension. Please provide a {self.valid_extensions} file") + self.parser.error(f"Please provide a valid format: {self.valid_extensions}") return self.file_name warnings.filterwarnings("ignore") diff --git a/pyinteraph/dccm.py b/pyinteraph/dccm.py index 3ddbe23..70ea393 100644 --- a/pyinteraph/dccm.py +++ b/pyinteraph/dccm.py @@ -6,6 +6,8 @@ import MDAnalysis as mda import itertools +from dat2graphml import ArgumentParserFileExtensionValidation + class DCCMCalculation: selected_atoms_mapping = { @@ -36,21 +38,34 @@ def coordinates_by_residue(self): traj_by_res[res_num][traj.frame] = np.mean(traj.positions[list(self.residues_with_atom_number.values())[res_num]]) return traj_by_res - def compute(self): + def __compute(self): comb = list(itertools.combinations_with_replacement(list(range(0, self.n_residues)), 2)) corr = np.zeros(shape=(self.n_residues, self.n_residues)) for i, j in comb: corr[i, j] = np.corrcoef(self.coordinates_by_residue[i, :], self.coordinates_by_residue[j, :])[1][0] return corr + def to_csv(self): + corr = self.__compute() + np.savetxt("dccm.csv", corr, comments='', delimiter=',', header=','.join(self.residues_with_atom_number.keys())) + + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument('--atoms', type=str, required=False) + parser.add_argument("--ref", help=".pdb reference file matrix", + type=lambda file_name: ArgumentParserFileExtensionValidation((".pdb, .gro, .psf, .top, .crd"), + file_name).validate_file_extension(), + required=True) + parser.add_argument("--traj", help="a trajectory file", + type=lambda file_name: ArgumentParserFileExtensionValidation((".trj, .pdb, .xtc, .dcd"), + file_name).validate_file_extension(), + required=True) + args = parser.parse_args() -parser = argparse.ArgumentParser() -parser.add_argument('--ref', type=str, required=True) -parser.add_argument('--traj', type=str, required=True) -parser.add_argument('--atoms', type=str, required=False) -args = parser.parse_args() + dccm = DCCMCalculation(args.ref, args.traj, args.atoms) + dccm.to_csv() -dccm = DCCMCalculation(args.ref, args.traj, args.atoms) -corr = dccm.compute() -print(corr) +if __name__ == "__main__": + main() diff --git a/pyinteraph/dccm_2.py b/pyinteraph/dccm_2.py new file mode 100644 index 0000000..e69de29 From 08e30b8f125026114e1b18dd9b6ca32efd81f185 Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 17:54:19 +0300 Subject: [PATCH 03/10] write output to a file --- pyinteraph/dccm_2.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 pyinteraph/dccm_2.py diff --git a/pyinteraph/dccm_2.py b/pyinteraph/dccm_2.py deleted file mode 100644 index e69de29..0000000 From c2a06cbeeaa57730a33165e5d14ebcbd9de7f043 Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 17:54:50 +0300 Subject: [PATCH 04/10] write output to a file --- pyinteraph/dat2graphml.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyinteraph/dat2graphml.py b/pyinteraph/dat2graphml.py index b9d38ad..fd3d62d 100644 --- a/pyinteraph/dat2graphml.py +++ b/pyinteraph/dat2graphml.py @@ -38,7 +38,7 @@ def __init__(self, valid_extensions, file_name): def validate_file_extension(self): given_extension = os.path.splitext(self.file_name)[1][1:] if given_extension not in self.valid_extensions: - self.parser.error(f"Please provide a valid format: {self.valid_extensions}") + self.parser.error(f"Please provide a valid file format: {self.valid_extensions}") return self.file_name warnings.filterwarnings("ignore") From 6bc1abf1507e4fc639b3f5247a7dbaa79f400654 Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 17:57:16 +0300 Subject: [PATCH 05/10] write output to a file --- pyinteraph/dccm.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyinteraph/dccm.py b/pyinteraph/dccm.py index 70ea393..172e3d1 100644 --- a/pyinteraph/dccm.py +++ b/pyinteraph/dccm.py @@ -53,7 +53,7 @@ def to_csv(self): def main(): parser = argparse.ArgumentParser() parser.add_argument('--atoms', type=str, required=False) - parser.add_argument("--ref", help=".pdb reference file matrix", + parser.add_argument("--ref", help="Reference file", type=lambda file_name: ArgumentParserFileExtensionValidation((".pdb, .gro, .psf, .top, .crd"), file_name).validate_file_extension(), required=True) From 82f2f73f399d3de72b7f3a59c8835c517f46b9d3 Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 18:25:28 +0300 Subject: [PATCH 06/10] add more option for atom selection --- dccm.csv | 150 ++++++++++++++++++ pyinteraph/dccm.py | 27 +++- tests/data/single_chain/.traj.xtc_offsets.npz | Bin 0 -> 2228 bytes 3 files changed, 171 insertions(+), 6 deletions(-) create mode 100644 dccm.csv create mode 100644 tests/data/single_chain/.traj.xtc_offsets.npz diff --git a/dccm.csv b/dccm.csv new file mode 100644 index 0000000..5298aad --- /dev/null +++ b/dccm.csv @@ -0,0 +1,150 @@ +2SER,3ARG,4ALA,5LYS,6ARG,7ILE,8MET,9LYS,10GLU,11ILE,12GLN,13ALA,14VAL,15LYS,16ASP,17ASP,18PRO,19ALA,20ALA,21HIS,22ILE,23THR,24LEU,25GLU,26PHE,27VAL,28SER,29GLU,30SER,31ASP,32ILE,33HIS,34HIS,35LEU,36LYS,37GLY,38THR,39PHE,40LEU,41GLY,42PRO,43PRO,44GLY,45THR,46PRO,47TYR,48GLU,49GLY,50GLY,51LYS,52PHE,53VAL,54VAL,55ASP,56ILE,57GLU,58VAL,59PRO,60MET,61GLU,62TYR,63PRO,64PHE,65LYS,66PRO,67PRO,68LYS,69MET,70GLN,71PHE,72ASP,73THR,74LYS,75VAL,76TYR,77HIS,78PRO,79ASN,80ILE,81SER,82SER,83VAL,84THR,85GLY,86ALA,87ILE,88CYS,89LEU,90ASP,91ILE,92LEU,93LYS,94ASN,95ALA,96TRP,97SER,98PRO,99VAL,100ILE,101THR,102LEU,103LYS,104SER,105ALA,106LEU,107ILE,108SER,109LEU,110GLN,111ALA,112LEU,113LEU,114GLN,115SER,116PRO,117GLU,118PRO,119ASN,120ASP,121PRO,122GLN,123ASP,124ALA,125GLU,126VAL,127ALA,128GLN,129HIS,130TYR,131LEU,132ARG,133ASP,134ARG,135GLU,136SER,137PHE,138ASN,139LYS,140THR,141ALA,142ALA,143LEU,144TRP,145THR,146ARG,147LEU,148TYR,149ALA,150SER 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diff --git a/pyinteraph/dccm.py b/pyinteraph/dccm.py index 172e3d1..40bc58a 100644 --- a/pyinteraph/dccm.py +++ b/pyinteraph/dccm.py @@ -1,4 +1,6 @@ import argparse +import logging +import sys from collections import OrderedDict import functools @@ -8,17 +10,23 @@ from dat2graphml import ArgumentParserFileExtensionValidation +logging.basicConfig( + stream=sys.stdout, + level=logging.INFO, + format="[%(asctime)s] %(levelname)s | %(message)s", + datefmt="%Y/%m/%d %H:%M:%S" +) + +logger = logging.getLogger(__name__) + class DCCMCalculation: - selected_atoms_mapping = { - "CA": "name CA", - } - def __init__(self, ref, traj, atoms): + def __init__(self, ref, traj, atoms, backbone): self.trajectory = mda.Universe(ref, traj) self.n_frames = self.trajectory.trajectory.n_frames self.n_residues = self.trajectory.residues.residues.n_residues - self.selected_atoms = self.selected_atoms_mapping.get(atoms, self.selected_atoms_mapping["CA"]) + self.selected_atoms = "backbone" if backbone else f"name {atoms.replace(',', ' ')}" @property @functools.lru_cache() @@ -26,6 +34,7 @@ def residues_with_atom_number(self): residues = OrderedDict() for res in self.trajectory.residues: residues[f"{res.resnum}{res.resname}"] = res.atoms.select_atoms(self.selected_atoms).atoms.ix_array + print(residues[f"{res.resnum}{res.resname}"]) return residues @property @@ -53,6 +62,7 @@ def to_csv(self): def main(): parser = argparse.ArgumentParser() parser.add_argument('--atoms', type=str, required=False) + parser.add_argument('--backbone', action='store_true', required=False) parser.add_argument("--ref", help="Reference file", type=lambda file_name: ArgumentParserFileExtensionValidation((".pdb, .gro, .psf, .top, .crd"), file_name).validate_file_extension(), @@ -63,7 +73,12 @@ def main(): required=True) args = parser.parse_args() - dccm = DCCMCalculation(args.ref, args.traj, args.atoms) + backbone = False + if (args.atoms and args.backbone) or not args.atoms: + logger.warning(f"Backbone atoms will be utilized to compute dccm.") + backbone = True + + dccm = DCCMCalculation(args.ref, args.traj, args.atoms, backbone) dccm.to_csv() diff --git a/tests/data/single_chain/.traj.xtc_offsets.npz b/tests/data/single_chain/.traj.xtc_offsets.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e35bcf8e71524c915ace2af1e7f5aca399814d0 GIT binary patch literal 2228 zcmc)LYefBB+cmq|xh+l@*B;#(O|OKT^nmm zxkgi7Wsb>gG?hDQ+%?wf4UQU{UAw;0y2WKzue&O&PP_U(ea?b8=2>RrPUByXk^BlF zW@hjz&w{0mSm8y_3-pKaQCggQ(Wjuk0n=Mid5T-UV#|zSGVd!!QHSYgQF(|vzMy|< zyvzqyVaSD+ljysL&w|)DIYH+2D=^D}`;TGUE$r#TyooG;Z3#AQMsEvt+`w=z8pkKe z?=Q;7`c3FNgdNv0^bV&OhLg|59X9kHz`#`ucVkxa2$?U-#!~CR`+Zn)1?xKp)ahj2 zI~V<>*tG|H{TO_OsfjH0{7h^v!SlPY%ZEKLF`#ZH8{L&ve>jEm-)kEGU<#dYTR$~^4=jycgb!y{%#Tb#>wMK4tZqlu&(0UQ{}KQ9 zIt(0~LMe^DCESl3&# literal 0 HcmV?d00001 From 88b40858f6b98b4e7c857fde75e760a02e6565aa Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 18:25:43 +0300 Subject: [PATCH 07/10] add more option for atom selection --- tests/data/single_chain/.traj.xtc_offsets.npz | Bin 2228 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 tests/data/single_chain/.traj.xtc_offsets.npz diff --git a/tests/data/single_chain/.traj.xtc_offsets.npz b/tests/data/single_chain/.traj.xtc_offsets.npz deleted file mode 100644 index 9e35bcf8e71524c915ace2af1e7f5aca399814d0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2228 zcmc)LYefBB+cmq|xh+l@*B;#(O|OKT^nmm zxkgi7Wsb>gG?hDQ+%?wf4UQU{UAw;0y2WKzue&O&PP_U(ea?b8=2>RrPUByXk^BlF zW@hjz&w{0mSm8y_3-pKaQCggQ(Wjuk0n=Mid5T-UV#|zSGVd!!QHSYgQF(|vzMy|< zyvzqyVaSD+ljysL&w|)DIYH+2D=^D}`;TGUE$r#TyooG;Z3#AQMsEvt+`w=z8pkKe z?=Q;7`c3FNgdNv0^bV&OhLg|59X9kHz`#`ucVkxa2$?U-#!~CR`+Zn)1?xKp)ahj2 zI~V<>*tG|H{TO_OsfjH0{7h^v!SlPY%ZEKLF`#ZH8{L&ve>jEm-)kEGU<#dYTR$~^4=jycgb!y{%#Tb#>wMK4tZqlu&(0UQ{}KQ9 zIt(0~LMe^DCESl3&# From 086103b6df9a5b55fac9723372a1ad6f154d6844 Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Wed, 22 Feb 2023 18:27:11 +0300 Subject: [PATCH 08/10] remove print line --- dccm.csv | 150 --------------------------------------------- pyinteraph/dccm.py | 1 - 2 files changed, 151 deletions(-) delete mode 100644 dccm.csv diff --git a/dccm.csv b/dccm.csv deleted file mode 100644 index 5298aad..0000000 --- a/dccm.csv +++ /dev/null @@ -1,150 +0,0 @@ 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diff --git a/pyinteraph/dccm.py b/pyinteraph/dccm.py index 40bc58a..e2430ba 100644 --- a/pyinteraph/dccm.py +++ b/pyinteraph/dccm.py @@ -34,7 +34,6 @@ def residues_with_atom_number(self): residues = OrderedDict() for res in self.trajectory.residues: residues[f"{res.resnum}{res.resname}"] = res.atoms.select_atoms(self.selected_atoms).atoms.ix_array - print(residues[f"{res.resnum}{res.resname}"]) return residues @property From 4119657aee92119fb3a714ea9d161c654ea38694 Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Sun, 9 Apr 2023 13:01:18 +0300 Subject: [PATCH 09/10] restructure dccm since similar path will be applied to lmi --- pyinteraph/core/__init__.py | 11 +++ pyinteraph/core/residue_coordinate_matrix.py | 46 +++++++++++ .../core/validate_parser_file_extension.py | 16 ++++ pyinteraph/dat2graphml.py | 23 +----- pyinteraph/dccm.py | 76 ++++++------------- setup.py | 10 ++- 6 files changed, 104 insertions(+), 78 deletions(-) create mode 100644 pyinteraph/core/__init__.py create mode 100644 pyinteraph/core/residue_coordinate_matrix.py create mode 100644 pyinteraph/core/validate_parser_file_extension.py diff --git a/pyinteraph/core/__init__.py b/pyinteraph/core/__init__.py new file mode 100644 index 0000000..da6a740 --- /dev/null +++ b/pyinteraph/core/__init__.py @@ -0,0 +1,11 @@ +import logging +import sys + +logging.basicConfig( + stream=sys.stdout, + level=logging.INFO, + format="[%(asctime)s] %(levelname)s | %(message)s", + datefmt="%Y/%m/%d %H:%M:%S" +) + +logger = logging.getLogger(__name__) \ No newline at end of file diff --git a/pyinteraph/core/residue_coordinate_matrix.py b/pyinteraph/core/residue_coordinate_matrix.py new file mode 100644 index 0000000..1de1d7e --- /dev/null +++ b/pyinteraph/core/residue_coordinate_matrix.py @@ -0,0 +1,46 @@ +from collections import OrderedDict +import functools + +import numpy as np +import MDAnalysis as mda + + +class ResidueCoordinateMatrix: + def __init__(self, ref: str, traj: str, atoms: str, backbone: bool) -> None: + self.ref = ref + self.traj = traj + self.selected_atoms = "backbone" if backbone else f"name {atoms.replace(',', ' ')}" + + @property + @functools.lru_cache() + def trajectory(self): + return mda.Universe(self.ref, self.traj) + + @property + @functools.lru_cache() + def n_frames(self): + return self.trajectory.trajectory.n_frames + + @property + @functools.lru_cache() + def n_residues(self): + return self.trajectory.residues.residues.n_residues + + @property + @functools.lru_cache() + def residues_with_atom_number(self): + residues = OrderedDict() + for res in self.trajectory.residues: + residues[f"{res.resnum}{res.resname}"] = res.atoms.select_atoms(self.selected_atoms).atoms.ix_array + return residues + + @property + @functools.lru_cache() + def coordinates_by_residue(self) -> np.ndarray: + traj_by_res = np.zeros(shape=(self.n_residues, self.n_frames,)) + for i, traj in enumerate(self.trajectory.trajectory): + for res_num in range(0, self.n_residues): + # np.mean to compute geometric center + traj_by_res[res_num][traj.frame] = np.mean( + traj.positions[list(self.residues_with_atom_number.values())[res_num]]) + return traj_by_res diff --git a/pyinteraph/core/validate_parser_file_extension.py b/pyinteraph/core/validate_parser_file_extension.py new file mode 100644 index 0000000..fe3c695 --- /dev/null +++ b/pyinteraph/core/validate_parser_file_extension.py @@ -0,0 +1,16 @@ +import argparse +import os + + +class ArgumentParserFileExtensionValidation(argparse.FileType): + parser = argparse.ArgumentParser() + + def __init__(self, valid_extensions, file_name): + self.valid_extensions = valid_extensions + self.file_name = file_name + + def validate_file_extension(self): + given_extension = os.path.splitext(self.file_name)[1][1:] + if given_extension not in self.valid_extensions: + self.parser.error(f"Invalid file extension. Please provide a {self.valid_extensions} file") + return self.file_name diff --git a/pyinteraph/dat2graphml.py b/pyinteraph/dat2graphml.py index fd3d62d..c767d34 100644 --- a/pyinteraph/dat2graphml.py +++ b/pyinteraph/dat2graphml.py @@ -19,37 +19,18 @@ # If not, see . import sys -import os import argparse import functools -import logging import networkx as nx import numpy as np import MDAnalysis as mda import warnings -class ArgumentParserFileExtensionValidation(argparse.FileType): - parser = argparse.ArgumentParser() - def __init__(self, valid_extensions, file_name): - self.valid_extensions = valid_extensions - self.file_name = file_name - - def validate_file_extension(self): - given_extension = os.path.splitext(self.file_name)[1][1:] - if given_extension not in self.valid_extensions: - self.parser.error(f"Please provide a valid file format: {self.valid_extensions}") - return self.file_name +from pyinteraph.core import logger +from pyinteraph.core.validate_parser_file_extension import ArgumentParserFileExtensionValidation warnings.filterwarnings("ignore") -logging.basicConfig( - stream=sys.stdout, - level=logging.INFO, - format="[%(asctime)s] %(levelname)s | %(message)s", - datefmt="%Y/%m/%d %H:%M:%S" -) - -logger = logging.getLogger(__name__) class ReformatDatGraph: def __init__(self, interaction_network_file, output_name, reference_structure_file=None): diff --git a/pyinteraph/dccm.py b/pyinteraph/dccm.py index e2430ba..60121ac 100644 --- a/pyinteraph/dccm.py +++ b/pyinteraph/dccm.py @@ -1,61 +1,31 @@ import argparse -import logging -import sys -from collections import OrderedDict -import functools import numpy as np -import MDAnalysis as mda import itertools -from dat2graphml import ArgumentParserFileExtensionValidation - -logging.basicConfig( - stream=sys.stdout, - level=logging.INFO, - format="[%(asctime)s] %(levelname)s | %(message)s", - datefmt="%Y/%m/%d %H:%M:%S" -) - -logger = logging.getLogger(__name__) +from pyinteraph.core import logger +from pyinteraph.core.residue_coordinate_matrix import ResidueCoordinateMatrix +from pyinteraph.core.validate_parser_file_extension import ArgumentParserFileExtensionValidation class DCCMCalculation: + def __init__(self, residue_coordinate_matrix: ResidueCoordinateMatrix) -> None: + self.residue_coordinate_matrix = residue_coordinate_matrix - def __init__(self, ref, traj, atoms, backbone): - self.trajectory = mda.Universe(ref, traj) - self.n_frames = self.trajectory.trajectory.n_frames - self.n_residues = self.trajectory.residues.residues.n_residues - self.selected_atoms = "backbone" if backbone else f"name {atoms.replace(',', ' ')}" - - @property - @functools.lru_cache() - def residues_with_atom_number(self): - residues = OrderedDict() - for res in self.trajectory.residues: - residues[f"{res.resnum}{res.resname}"] = res.atoms.select_atoms(self.selected_atoms).atoms.ix_array - return residues - - @property - @functools.lru_cache() - def coordinates_by_residue(self): - traj_by_res = np.zeros(shape=(self.n_residues, self.n_frames,)) - for i, traj in enumerate(self.trajectory.trajectory): - for res_num in range(0, self.n_residues): - # np.mean to compute geometric center - traj_by_res[res_num][traj.frame] = np.mean(traj.positions[list(self.residues_with_atom_number.values())[res_num]]) - return traj_by_res + def run(self) -> np.ndarray: + n_residues = self.residue_coordinate_matrix.n_residues + coordinates_by_residue = self.residue_coordinate_matrix.coordinates_by_residue - def __compute(self): - comb = list(itertools.combinations_with_replacement(list(range(0, self.n_residues)), 2)) - corr = np.zeros(shape=(self.n_residues, self.n_residues)) + comb = list(itertools.combinations_with_replacement(list(range(0, n_residues)), 2)) + corr = np.zeros(shape=(n_residues, n_residues)) for i, j in comb: - corr[i, j] = np.corrcoef(self.coordinates_by_residue[i, :], self.coordinates_by_residue[j, :])[1][0] + corr[i, j] = np.corrcoef(coordinates_by_residue[i, :], coordinates_by_residue[j, :])[1][0] return corr - def to_csv(self): - corr = self.__compute() - np.savetxt("dccm.csv", corr, comments='', delimiter=',', header=','.join(self.residues_with_atom_number.keys())) + def to_csv(self) -> None: + corr = self.run() + np.savetxt("dccm.csv", corr, comments='', delimiter=',', + header=','.join(self.residue_coordinate_matrix.residues_with_atom_number.keys())) def main(): @@ -63,22 +33,22 @@ def main(): parser.add_argument('--atoms', type=str, required=False) parser.add_argument('--backbone', action='store_true', required=False) parser.add_argument("--ref", help="Reference file", - type=lambda file_name: ArgumentParserFileExtensionValidation((".pdb, .gro, .psf, .top, .crd"), - file_name).validate_file_extension(), + type=lambda file_name: ArgumentParserFileExtensionValidation( + (".pdb, .gro, .psf, .top, .crd"), file_name).validate_file_extension(), required=True) parser.add_argument("--traj", help="a trajectory file", - type=lambda file_name: ArgumentParserFileExtensionValidation((".trj, .pdb, .xtc, .dcd"), - file_name).validate_file_extension(), + type=lambda file_name: ArgumentParserFileExtensionValidation( + (".trj, .pdb, .xtc, .dcd"), file_name).validate_file_extension(), required=True) args = parser.parse_args() backbone = False if (args.atoms and args.backbone) or not args.atoms: - logger.warning(f"Backbone atoms will be utilized to compute dccm.") - backbone = True + logger.warning(f"Backbone atoms will be utilized to compute dccm.") + backbone = True - dccm = DCCMCalculation(args.ref, args.traj, args.atoms, backbone) - dccm.to_csv() + residue_coordinate_matrix = ResidueCoordinateMatrix(args.ref, args.traj, args.atoms, backbone) + DCCMCalculation(residue_coordinate_matrix).to_csv() if __name__ == "__main__": diff --git a/setup.py b/setup.py index c11d09b..6689e80 100644 --- a/setup.py +++ b/setup.py @@ -35,18 +35,20 @@ "ff_masses/*"]} package_dir = {"libinteract" : "libinteract", - "pyinteraph" : "pyinteraph"} + "pyinteraph" : "pyinteraph", + "core": "pyinteraph.core"} -packages = ["libinteract", "pyinteraph"] +packages = ["libinteract", "pyinteraph", "pyinteraph.core"] -entry_points = {"console_scripts" : [\ +entry_points = {"console_scripts" : [ "pyinteraph = pyinteraph.main:main", "graph_analysis = pyinteraph.graph_analysis:main", "filter_graph = pyinteraph.filter_graph:main", "parse_masses = pyinteraph.parse_masses:main", "path_analysis = pyinteraph.path_analysis:main", "centrality_analysis = pyinteraph.centrality_analysis:main", - "dat2graphml = pyinteraph.dat2graphml:main"]} + "dat2graphml = pyinteraph.dat2graphml:main", + "dccm = pyinteraph.dccm:main"]} install_requires = ["cython", "biopython", From af3d5385f10c169446217afab0a91b36c98ee100 Mon Sep 17 00:00:00 2001 From: Deniz Dogan Date: Mon, 10 Apr 2023 11:24:43 +0300 Subject: [PATCH 10/10] rename dccm class --- pyinteraph/dccm.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyinteraph/dccm.py b/pyinteraph/dccm.py index 60121ac..3d00d27 100644 --- a/pyinteraph/dccm.py +++ b/pyinteraph/dccm.py @@ -8,7 +8,7 @@ from pyinteraph.core.validate_parser_file_extension import ArgumentParserFileExtensionValidation -class DCCMCalculation: +class DCCMAnalyzer: def __init__(self, residue_coordinate_matrix: ResidueCoordinateMatrix) -> None: self.residue_coordinate_matrix = residue_coordinate_matrix @@ -48,7 +48,7 @@ def main(): backbone = True residue_coordinate_matrix = ResidueCoordinateMatrix(args.ref, args.traj, args.atoms, backbone) - DCCMCalculation(residue_coordinate_matrix).to_csv() + DCCMAnalyzer(residue_coordinate_matrix).to_csv() if __name__ == "__main__":