def setUp(self):
self.lfh = sys.stderr
self.verbose = False
self.pathPdbxDataFile = os.path.join(home(dataDir='molecule-readers'),
"1kip.cif")
self.pathOutputFile = tempname(suffix='.cif')
# (c) 2015-2018 Acellera Ltd http://www.acellera.com
# All Rights Reserved
# Distributed under HTMD Software License Agreement
# No redistribution in whole or part
#
import numpy as np
import ctypes as ct
import os
from moleculekit.home import home
import platform
import tempfile
import logging
logger = logging.getLogger(__name__)
libdir = home(libDir=True)
if platform.system() == "Windows":
tmalignlib = ct.cdll.LoadLibrary(os.path.join(libdir, "tmalign.dll"))
else:
tmalignlib = ct.cdll.LoadLibrary(os.path.join(libdir, "tmalign.so"))
def tempname(suffix='', create=False):
if create:
file = tempfile.NamedTemporaryFile(delete=False, suffix=suffix)
else:
file = tempfile.NamedTemporaryFile(delete=True, suffix=suffix)
file.close()
return file.name
def pp_calcMinDistances(mol,
sel1,
sel2,
periodic,
metric="distances",
threshold=8,
gap=1,
truncate=None):
import os
import ctypes
from moleculekit.home import home
# Converting non-grouped boolean atomselection to group-style atomselections
if np.ndim(sel1) != 2:
sel1idx = tuple(np.where(sel1)[0])
sel1 = np.zeros((len(sel1idx), len(sel1)), dtype=bool)
sel1[range(sel1.shape[0]), sel1idx] = True
if np.ndim(sel2) != 2:
sel2idx = tuple(np.where(sel2)[0])
sel2 = np.zeros((len(sel2idx), len(sel2)), dtype=bool)
sel2[range(sel2.shape[0]), sel2idx] = True
coords = mol.coords
box = mol.box
if periodic is not None:
if box is None or np.sum(box) == 0:
raise RuntimeError(
"No periodic box dimensions given in the molecule/trajectory. "
"If you want to calculate distance without wrapping, set the `periodic` option to None"
)
else:
box = np.zeros((3, coords.shape[2]), dtype=np.float32)
if box.shape[1] != coords.shape[2]:
raise RuntimeError(
"Different number of frames in mol.coords and mol.box. "
"Please ensure they both have the same number of frames")
# Converting from 2D boolean atomselect array to 2D int array where each row starts with the indexes of the boolean
groups1 = np.ones((sel1.shape[0], mol.numAtoms), dtype=np.int32) * -1
groups2 = np.ones((sel2.shape[0], mol.numAtoms), dtype=np.int32) * -1
for i in range(sel1.shape[0]):
idx = np.where(sel1[i, :])[0]
groups1[i, 0:len(idx)] = idx
for i in range(sel2.shape[0]):
idx = np.where(sel2[i, :])[0]
groups2[i, 0:len(idx)] = idx
selfdist = np.array_equal(sel1, sel2)
# Digitize chains to not do PBC calculations of the same chain
if periodic is None: # Won't be used since box is 0
digitized_chains = np.zeros(mol.numAtoms, dtype=np.int32)
elif periodic == "chains":
digitized_chains = np.unique(mol.chain,
return_inverse=True)[1].astype(np.int32)
elif periodic == "selections":
digitized_chains = np.ones(mol.numAtoms, dtype=np.int32)
for i in range(sel2.shape[0]):
digitized_chains[sel2[i, :]] = 2
# Running the actual calculations
lib = ctypes.cdll.LoadLibrary(
os.path.join(home(libDir=True), "mindist_ext.so"))
mindist = np.zeros((mol.numFrames, len(groups1) * len(groups2)),
dtype=np.float32) # Preparing the return array
if selfdist:
mindist = np.zeros(
(mol.numFrames, int((len(groups1) * (len(groups2) - 1)) / 2)),
dtype=np.float32,
)
# import time
# t = time.time()
lib.mindist_trajectory(
coords.ctypes.data_as(ctypes.POINTER(ctypes.c_float)),
box.ctypes.data_as(ctypes.POINTER(ctypes.c_float)),
groups1.ctypes.data_as(ctypes.POINTER(ctypes.c_int)),
groups2.ctypes.data_as(ctypes.POINTER(ctypes.c_int)),
digitized_chains.ctypes.data_as(ctypes.POINTER(ctypes.c_int)),
ctypes.c_int(len(groups1)),
ctypes.c_int(len(groups2)),
ctypes.c_int(mol.numAtoms),
ctypes.c_int(mol.numFrames),
ctypes.c_int(int(periodic is not None)),
ctypes.c_int(int(selfdist)),
mindist.ctypes.data_as(ctypes.POINTER(ctypes.c_float)),
)
# print(time.time() - t)
if truncate is not None:
mindist[mindist > truncate] = truncate
if metric == "contacts":
mindist = mindist <= threshold
elif metric == "distances":
pass
else:
raise RuntimeError(
"The metric you asked for is not supported. Check spelling and documentation"
)
return mindist
def setUpClass(self):
from moleculekit.molecule import Molecule
self.moldiala = Molecule(
os.path.join(home(dataDir='pdb'), 'alanine.pdb'))
def pp_calcDistances(mol,
sel1,
sel2,
periodic,
metric="distances",
threshold=8,
gap=1,
truncate=None):
import os
import ctypes
from moleculekit.home import home
selfdist = np.array_equal(sel1, sel2)
sel1 = np.where(sel1)[0].astype(np.int32)
sel2 = np.where(sel2)[0].astype(np.int32)
coords = mol.coords
box = mol.box
if periodic is not None:
if box is None or np.sum(box) == 0:
raise RuntimeError(
"No periodic box dimensions given in the molecule/trajectory. "
"If you want to calculate distance without wrapping, set the periodic option to `None`"
)
else:
box = np.zeros((3, coords.shape[2]), dtype=np.float32)
if box.shape[1] != coords.shape[2]:
raise RuntimeError(
"Different number of frames in mol.coords and mol.box. "
"Please ensure they both have the same number of frames")
# Digitize chains to not do PBC calculations of the same chain
if periodic is None: # Won't be used since box is 0
digitized_chains = np.zeros(mol.numAtoms, dtype=np.int32)
elif periodic == "chains":
digitized_chains = np.unique(mol.chain,
return_inverse=True)[1].astype(np.int32)
elif periodic == "selections":
digitized_chains = np.ones(mol.numAtoms, dtype=np.int32)
digitized_chains[sel2] = 2
# Running the actual calculations
lib = ctypes.cdll.LoadLibrary(
os.path.join(home(libDir=True), "dist_ext.so"))
shape = (mol.numFrames, len(sel1) * len(sel2))
if selfdist:
shape = (mol.numFrames, int((len(sel1) * (len(sel2) - 1)) / 2))
results = np.zeros(shape, dtype=np.float32)
lib.dist_trajectory(
coords.ctypes.data_as(ctypes.POINTER(ctypes.c_float)),
box.ctypes.data_as(ctypes.POINTER(ctypes.c_float)),
sel1.ctypes.data_as(ctypes.POINTER(ctypes.c_int)),
sel2.ctypes.data_as(ctypes.POINTER(ctypes.c_int)),
digitized_chains.ctypes.data_as(ctypes.POINTER(ctypes.c_int)),
ctypes.c_int(len(sel1)),
ctypes.c_int(len(sel2)),
ctypes.c_int(mol.numAtoms),
ctypes.c_int(mol.numFrames),
ctypes.c_int(int(periodic is not None)),
ctypes.c_int(int(selfdist)),
results.ctypes.data_as(ctypes.POINTER(ctypes.c_float)),
)
if truncate is not None:
results[results > truncate] = truncate
if metric == "contacts":
results = results <= threshold
elif metric == "distances":
pass
else:
raise RuntimeError(
"The metric you asked for is not supported. Check spelling and documentation"
)
return results
def setUp(self):
self.dataDir = home("test-smallmol")
self.benzamidine_mol2 = os.path.join(self.dataDir, "benzamidine.mol2")
self.indole_mol2 = os.path.join(self.dataDir, "indole.mol2")
return rep
rep = 'SmallMol with {} atoms and {} conformers'.format(
self.numAtoms, self.numFrames)
for p in sorted(self._atom_fields):
if p.startswith('_'):
continue
rep += '\n'
rep += 'Atom field - {}'.format(p)
for j in sorted(self.__dict__.keys() - list(SmallMol._atom_fields)):
if j[0] == '_':
continue
rep += '\n'
rep += formatstr(j, self.__dict__[j])
return rep
if __name__ == '__main__':
import doctest
import os
from moleculekit.home import home
from moleculekit.smallmol.smallmollib import SmallMolLib
lib = SmallMolLib(
os.path.join(home(dataDir='test-smallmol'), 'fda_drugs_light.sdf'))
sm = SmallMol(
os.path.join(home(dataDir='test-smallmol'), 'benzamidine.mol2'))
doctest.testmod(extraglobs={'lib': lib.copy(), 'sm': sm.copy()})
rep = f"{name}: {len(self.reps.replist)}"
else:
rep = f"{name}: {field}"
return rep
rep = f"SmallMol with {self.numAtoms} atoms and {self.numFrames} conformers"
for p in sorted(self._atom_fields):
if p.startswith("_"):
continue
rep += "\n"
rep += f"Atom field - {p}"
for j in sorted(self.__dict__.keys() - list(SmallMol._atom_fields)):
if j[0] == "_":
continue
rep += "\n"
rep += formatstr(j, self.__dict__[j])
return rep
if __name__ == "__main__":
import doctest
from moleculekit.home import home
from moleculekit.smallmol.smallmollib import SmallMolLib
lib = SmallMolLib(
os.path.join(home(dataDir="test-smallmol"), "fda_drugs_light.sdf"))
sm = SmallMol(
os.path.join(home(dataDir="test-smallmol"), "benzamidine.mol2"))
doctest.testmod(extraglobs={"lib": lib.copy(), "sm": sm.copy()})
_, _, equivalent_group_by_atom = detectEquivalentAtoms(molecule)
dihedral_groups = [
tuple([equivalent_group_by_atom[atom] for atom in dihedral])
for dihedral in dihedrals
]
# Group equivalent dihedral angles and reverse them that equivalent atoms are matched
equivalent_dihedrals = OrderedDict()
for dihedral, groups in zip(dihedrals, dihedral_groups):
dihedral, groups = ((dihedral[::-1],
groups[::-1]) if groups[::-1] < groups else
(dihedral, groups))
equivalent_dihedrals[groups] = sorted(
equivalent_dihedrals.get(groups, []) + [dihedral])
equivalent_dihedrals = sorted(equivalent_dihedrals.values())
return equivalent_dihedrals
if __name__ == "__main__":
import sys
import doctest
# Prevent HTMD importing inside doctest to fail if importing gives text output
from moleculekit.home import home
home()
if doctest.testmod().failed:
sys.exit(1)
