def get_contacts(molecular_system, selection='atom_name=="CA"', groups_of_atoms=None, group_behavior=None, structure_indices="all",
selection_2=None, groups_of_atoms_2=None, group_behavior_2=None, structure_indices_2=None,
output_atom_indices=False, threshold='12 angstroms', pbc=False, parallel=False, engine='MolSysMT', syntaxis='MolSysMT'):
from molsysmt.structure.get_distances import get_distances
atom_indices_1, atom_indices_2, all_dists = get_distances(molecular_system=molecular_system, selection=selection, groups_of_atoms=groups_of_atoms,
group_behavior=group_behavior, structure_indices=structure_indices,
selection_2=selection_2, groups_of_atoms_2=groups_of_atoms_2,
group_behavior_2=group_behavior_2, structure_indices_2=structure_indices_2,
output_atom_indices=True,
pbc=pbc, parallel=parallel, output_form='tensor', engine=engine, syntaxis=syntaxis)
if threshold is None:
raise BadCallError(BadCallMessage)
length_units = puw.get_unit(all_dists)
threshold = puw.get_value(threshold, to_unit=length_units)
all_dists = puw.get_value(all_dists)
num_frames=all_dists.shape[0]
contact_map=np.empty(all_dists.shape, dtype=bool)
for indice_frame in range(num_frames):
contact_map[indice_frame,:,:]=(all_dists[indice_frame,:,:]<=threshold)
del(all_dists, num_frames, indice_frame, length_units)
if output_atom_indices:
return atom_indices_1, atom_indices_2, contact_map
else:
return contact_map
def add(self, item, selection='all', structure_indices='all'):
from molsysmt.basic import get
step, time, box = get(item,
target="system",
structure_indices=structure_indices,
step=True,
time=True,
box=True)
coordinates = get(item,
target="atom",
selection=selection,
structure_indices=structure_indices,
coordinates=True)
if self.n_structures == 0:
self.append_structures(step, time, coordinates, box)
else:
if self.n_structures != coordinates.shape[0]:
raise ValueError(
'Both items need to have the same n_structures')
else:
unit = puw.get_unit(self.coordinates)
value_coordinates = puw.get_value(coordinates, to_unit=unit)
value_self_coordinates = puw.get_value(self.coordinates)
self.coordinates = np.hstack(
[value_self_coordinates, value_coordinates]) * unit
del (value_coordinates, value_self_coordinates)
self.n_atoms = self.coordinates.shape[1]
pass
def box_shape_from_box_angles(angles):
shape = None
if angles is not None:
alpha = angles[:, 0].mean()
beta = angles[:, 1].mean()
gamma = angles[:, 2].mean()
alpha = puw.get_value(alpha, to_unit='degrees')
beta = puw.get_value(beta, to_unit='degrees')
gamma = puw.get_value(gamma, to_unit='degrees')
if np.allclose([alpha, beta, gamma], [90.0, 90.0, 90.0]):
shape = 'cubic'
elif np.allclose([alpha, beta, gamma],
[70.52878, 109.471221, 70.52878]):
shape = 'truncated octahedral'
elif np.allclose([alpha, beta, gamma], [60.0, 60.0, 90.0]):
shape = 'rhombic dodecahedral'
else:
shape = 'triclinic'
return shape
def to_mdtraj_Trajectory(item,
atom_indices='all',
structure_indices='all',
check=True):
if check:
digest_item(item, 'molsysmt.MolSys')
atom_indices = digest_atom_indices(atom_indices)
structure_indices = digest_structure_indices(structure_indices)
from molsysmt import puw
from . import to_mdtraj_Topology
from . import get_box_lengths_from_system, get_box_angles_from_system, get_coordinates_from_atom, get_time_from_system
try:
from mdtraj.core.trajectory import Trajectory as mdtraj_Trajectory
except:
raise LibraryNotFound('mdtraj')
tmp_item_topology = to_mdtraj_Topology(item,
atom_indices=atom_indices,
check=False)
tmp_box_lengths = get_box_lengths_from_system(
item, structure_indices=structure_indices, check=False)
if tmp_box_lengths is not None:
tmp_box_lengths = puw.get_value(tmp_box_lengths, to_unit='nm')
tmp_box_angles = get_box_angles_from_system(
item, structure_indices=structure_indices, check=False)
if tmp_box_angles is not None:
tmp_box_angles = puw.get_value(tmp_box_angles, to_unit='degrees')
tmp_coordinates = get_coordinates_from_atom(
item,
indices=atom_indices,
structure_indices=structure_indices,
check=False)
tmp_coordinates = puw.get_value(tmp_coordinates, to_unit='nm')
tmp_time = get_time_from_system(item,
structure_indices=structure_indices,
check=False)
if tmp_time is not None:
tmp_time = puw.get_value(tmp_time, to_unit='ps')
tmp_item = mdtraj_Trajectory(tmp_coordinates,
tmp_item_topology,
tmp_time,
unitcell_lengths=tmp_box_lengths,
unitcell_angles=tmp_box_angles)
return tmp_item
def to_file_msmpk(item,
atom_indices='all',
structure_indices='all',
output_filename=None,
check=True):
if check:
digest_item(item, 'file:inpcrd')
atom_indices = digest_atom_indices(atom_indices)
structure_indices = digest_structure_indices(structure_indices)
if output_filename is None:
raise ValueError(
'A value different from None is required for the argument "output_filename"'
)
from . import extract
from molsysmt import puw
import pickle
tmp_item = extract(item,
atom_indices=atom_indices,
structure_indices=structure_indices,
copy_if_all=True,
check=False)
# lengths with nm values and times in ps
if tmp_item.structures.coordinates is not None:
value = puw.get_value(tmp_item.structures.coordinates, to_unit='nm')
tmp_item.structures.coordinates = value
if tmp_item.structures.box is not None:
value = puw.get_value(tmp_item.structures.box, to_unit='nm')
tmp_item.structures.box = value
if tmp_item.structures.time is not None:
value = puw.get_value(tmp_item.structures.time, to_unit='ps')
tmp_item.structures.time = value
fff = open(output_filename, 'wb')
pickle.dump(tmp_item, fff)
fff.close()
tmp_item = output_filename
return tmp_item
def unwrap(molecular_system, selection='all', structure_indices='all',
syntaxis='MolSysMT', engine='MolSysMT', in_place=False):
engine = digest_engine(engine)
structure_indices = digest_structure_indices(structure_indices)
if engine=='MolSysMT':
from molsysmt.basic import select, get, set, extract
coordinates= get(molecular_system, target='atom', selection=selection, coordinates=True)
n_structures = coordinates.shape[0]
n_atoms = coordinates.shape[1]
box, box_shape = get(molecular_system, target='system', structure_indices=structure_indices, box=True, box_shape=True)
orthogonal = 0
if box_shape is None:
raise ValueError("The system has no PBC box. The input argument 'pbc' can not be True.")
elif box_shape == 'cubic':
orthogonal =1
length_units = puw.get_unit(coordinates)
box = puw.convert(box, to_unit=length_units)
box = np.asfortranarray(puw.get_value(box), dtype='float64')
coordinates = np.asfortranarray(puw.get_value(coordinates), dtype='float64')
libbox.unwrap(coordinates, box, orthogonal, n_atoms, n_structures)
coordinates=np.ascontiguousarray(coordinates)*length_units
else:
raise NotImpementedEngineError()
if in_place:
set(molecular_system, target='atom', selection=selection, structure_indices=structure_indices,
syntaxis=syntaxis, coordinates=coordinates)
pass
else:
tmp_molecular_system = extract(molecular_system, selection=selection, structure_indices=structure_indices, syntaxis=syntaxis)
set(tmp_molecular_system, target='atom', selection='all', structure_indices='all', syntaxis='MolSysMT', coordinates=coordinates)
return tmp_molecular_system
def to_mdtraj_Trajectory(item, atom_indices='all', structure_indices='all', check=True):
if check:
digest_item(item, 'openmm.Modeller')
atom_indices = digest_atom_indices(atom_indices)
structure_indices = digest_structure_indices(structure_indices)
try:
from mdtraj.core.trajectory import Trajectory as mdtraj_Trajectory
except:
raise LibraryNotFound('MDTraj')
from . import to_mdtraj_Topology
from ..mdtraj_Trajectory import extract as extract_mdtraj_Trajectory
from molsysmt import puw
tmp_topology = to_mdtraj_Topology(item, check=False)
positions = puw.get_value(item.positions, to_unit='nanometers')
tmp_item = mdtraj_Trajectory(positions, tmp_topology)
tmp_item = extract_mdtraj_Trajectory(tmp_item, atom_indices=atom_indices,
structure_indices=structure_indices, copy_if_all=False,
check=False)
return tmp_item
def test_get_distances_from_molsysmt_MolSys_12():
from itertools import combinations
molsys = msm.convert(msm.demo['pentalanine']['traj.h5'],
to_form='molsysmt.MolSys')
list_atom_groups = msm.get(molsys,
target='group',
selection='all',
atom_index=True)
list_atom_groups_1 = []
list_atom_groups_2 = []
aux_list_1 = []
aux_list_2 = []
for ii, jj in combinations(range(7), 2):
aux_list_1.append(ii)
aux_list_2.append(jj)
list_atom_groups_1.append(list_atom_groups[ii])
list_atom_groups_2.append(list_atom_groups[jj])
distances = msm.structure.get_distances(
molsys,
groups_of_atoms=list_atom_groups_1,
group_behavior='geometric_center',
groups_of_atoms_2=list_atom_groups_2,
group_behavior_2='geometric_center',
pairs=True)
check_shape = ((5000, 21) == distances.shape)
check_distance = np.isclose(
puw.get_value(distances[1000, 12], to_unit='nm'), 0.69240215)
assert check_shape and check_distance
def get_coordinates_from_atom(item,
indices='all',
structure_indices='all',
check=True):
if check:
_digest_item(item, _form)
indices = _digest_indices(indices)
structure_indices = _digest_structure_indices(structure_indices)
unit = _puw.get_unit(item.positions)
coordinates = _np.array(_puw.get_value(item.positions))
coordinates = coordinates.reshape(1, coordinates.shape[0],
coordinates.shape[1])
if structure_indices is not 'all':
coordinates = coordinates[structure_indices, :, :]
if indices is not 'all':
coordinates = coordinates[:, indices, :]
coordinates = coordinates * unit
coordinates = _puw.standardize(coordinates)
return coordinates
def test_get_distances_from_XYZ_10():
molsys = msm.convert(msm.demo['4 particles']['traj.xyznpy'], to_form='XYZ')
distances = msm.structure.get_distances(molsys, selection=[0,0,1], selection_2=[1,2,2],
structure_indices=[1,2], pairs=True)
check_shape = ((2,3)==distances.shape)
check_distance = np.isclose(puw.get_value(distances[0,1], to_unit='nm'), 3.741657)
assert check_shape and check_distance
def get_box_from_system(item, structure_indices='all', check=True):
if check:
_digest_item(item, _form)
structure_indices = _digest_structure_indices(structure_indices)
from molsysmt._private.math import serie_to_chunks
from molsysmt.pbc import box_vectors_from_box_lengths_and_angles
if structure_indices is 'all':
structure_indices = _np.arange(get_n_structures_from_system(item))
starts_serie_frames, size_serie_frames = serie_to_chunks(structure_indices)
box_list = []
for start, size in zip(starts_serie_frames, size_serie_frames):
item.seek(start)
frame_hdf5 = item.read(n_frames=size)
cell_lengths = frame_hdf5.cell_lengths
cell_angles = frame_hdf5.cell_angles
box = box_vectors_from_box_lengths_and_angles(
cell_lengths * _puw.unit('nm'), cell_angles * _puw.unit('degrees'))
box_list.append(_puw.get_value(box))
box = _np.concatenate(box_list)
del (box_list)
box = box.astype('float64')
box = box * _puw.unit('nm')
box = _puw.standardize(box)
return box
def solvate(self, unit_name, solvent_model, clearance, box_geometry="cubic"):
"""
Solvate a unit in LEaP isometrically
This adds to the script
Parameters
----------
unit_name : str
Name of the existing LEaP unit which will be solvated
solvent_model : str
LEaP recognized name of the solvent model to use, e.g. "TIP3PBOX"
clearance : unit.Quantity
Add solvent up to clearance distance away (units of length) from the unit_name (radial)
box_geometry : "cubic" or "truncated octahedral"
Shape of the box to be solvated (Default is "cubic").
"""
if box_geometry=="cubic":
solvate_command='solvateBox'
elif box_geometry=="truncated octahedral":
solvate_command='solvateOct'
else:
raise ValueError('The argument box_geometry must take one of the following values: \
"cubic" or "truncated octahedral".')
clearance = puw.get_value(clearance, to_unit='angstroms')
self.add_commands('{} {} {} {} iso'.format(solvate_command, unit_name, solvent_model, clearance))
def test_get_minimum_distances_from_XYZ_3():
molsys = msm.convert(msm.demo['4 particles']['traj.xyznpy'], to_form='XYZ')
min_pairs, min_distances = msm.structure.get_minimum_distances(molsys, selection=[1,2], structure_indices=[0,1,2],
selection_2=[0,1], as_entity=False, as_entity_2=True)
check_shape_1 = ((3,2)==min_pairs.shape)
check_shape_2 = ((3,2)==min_distances.shape)
check_distance = np.isclose(puw.get_value(min_distances[1,0], to_unit='nm'), 0.0)
assert check_shape_1 and check_shape_2 and check_distance
def test_get_minimum_distances_from_XYZ_1():
molsys = msm.convert(msm.demo['4 particles']['traj.xyznpy'], to_form='XYZ')
min_pairs, min_distances = msm.structure.get_minimum_distances(molsys)
check_shape_1 = ((3,2)==min_pairs.shape)
check_shape_2 = ((3,)==min_distances.shape)
check_pairs = np.all(min_pairs==np.array([[0, 0], [0, 0], [0, 0]]))
check_distance = np.isclose(puw.get_value(min_distances[2], to_unit='nm'), 0.0)
assert check_shape_1 and check_shape_2 and check_pairs and check_distance
def digest_box_angles(box_angles):
output = None
unit = puw.get_unit(box_angles)
box_angles_value = puw.get_value(box_angles)
box_angles_value = digest_box_angles_value(box_angles_value)
output = box_angles_value * unit
return output
def digest_box_lengths(box_lengths):
output = None
unit = puw.get_unit(box_lengths)
box_lengths_value = puw.get_value(box_lengths)
box_lengths_value = digest_box_lengths_value(box_lengths_value)
output = box_lengths_value * unit
return output
def box_angles_from_box_vectors(box):
n_structures = box.shape[0]
tmp_box = np.asfortranarray(puw.get_value(box), dtype='float64')
angles = libbox.angles_box(tmp_box, n_structures)
angles = np.ascontiguousarray(angles, dtype='float64')
del (tmp_box)
return puw.quantity(angles.round(6), 'degrees')
def get_time_from_system(item, indices='all', structure_indices='all'):
output = item.getState().getTime()
value = puw.get_value(output)
unit = puw.get_unit(output)
output = np.array([value]) * unit
output = puw.standardize(output)
return output
def test_get_distances_from_molsysmt_MolSys_1():
molsys = msm.convert(msm.demo['TcTIM']['1tcd.msmpk'],
to_form='molsysmt.MolSys')
distances = msm.structure.get_distances(molsys,
selection="group_index==0",
selection_2="group_index==1")
check_shape = ((1, 9, 7) == distances.shape)
check_distance = np.isclose(
puw.get_value(distances[0, 5, 5], to_unit='nm'), 0.5271685)
assert check_shape and check_distance
def box_lengths_from_box_vectors(box):
unit = puw.get_unit(box)
n_structures = box.shape[0]
tmp_box = np.asfortranarray(puw.get_value(box), dtype='float64')
lengths = libbox.length_edges_box(tmp_box, n_structures)
lengths = np.ascontiguousarray(lengths, dtype='float64')
del (tmp_box)
return lengths.round(6) * unit
def box_volume_from_box_vectors(box, check=True):
if box is not None:
units = puw.get_unit(box)
value = puw.get_value(box)
volume = np.linalg.det(value) * units**3
else:
volume = None
return volume
def box_vectors_from_box_lengths_and_angles(lengths, angles):
lengths = digest_box_lengths(lengths)
angles = digest_box_angles(angles)
units = puw.get_unit(lengths)
lengths_value = puw.get_value(lengths)
angles_value = puw.get_value(angles, to_unit='degrees')
lengths_value = np.asfortranarray(lengths_value, dtype='float64')
angles_value = np.asfortranarray(angles_value, dtype='float64')
n_structures = lengths.shape[0]
box = libbox.lengths_and_angles_to_box(lengths_value, angles_value,
n_structures)
box = np.ascontiguousarray(box, dtype='float64').round(6) * units
del (lengths_value, angles_value)
return box
def test_get_distances_from_molsysmt_MolSys_1():
molsys = msm.convert(msm.demo['TcTIM']['1tcd.msmpk'],
to_form='molsysmt.MolSys')
distances = msm.structure.get_distances(molsys,
selection="group_index==0",
group_behavior="geometric_center",
selection_2="group_index==1")
check_shape = ((1, 1, 7) == distances.shape)
check_distance = np.isclose(
puw.get_value(distances[0, 0, 4], to_unit='nm'), 0.5724921)
assert check_shape and check_distance
def box_shape_from_box_vectors(box):
from molsysmt.pbc.box_shape_from_box_angles import box_shape_from_box_angles
if box is None:
return None
else:
tmp_box = np.asfortranarray(puw.get_value(box), dtype='float64')
n_structures = tmp_box.shape[0]
angles = libbox.angles_box(tmp_box, n_structures) * puw.unit('degrees')
return box_shape_from_box_angles(angles)
def test_get_neighbors_from_molsysmt_MolSys_1():
molsys = msm.convert(msm.demo['pentalanine']['traj.h5'],
to_form='molsysmt.MolSys')
CA_atoms_list = msm.select(molsys, selection='atom_name=="CA"')
neighbors, distances = msm.structure.get_neighbors(molsys,
selection=CA_atoms_list,
num_neighbors=3)
check_shape_1 = ((5000, 5, 3) == neighbors.shape)
check_shape_2 = ((5000, 5, 3) == distances.shape)
check_distance = np.isclose(
puw.get_value(distances[2000, 0, 0], to_unit='nm'), 0.38743175)
assert check_shape_1 and check_shape_2 and check_distance
def test_get_neighbors_from_molsysmt_MolSys_2():
molsys = msm.convert(msm.demo['pentalanine']['traj.h5'],
to_form='molsysmt.MolSys')
CA_atoms_list = msm.select(molsys, selection='atom_name=="CA"')
neighbors, distances = msm.structure.get_neighbors(molsys,
selection=CA_atoms_list,
selection_2='all',
num_neighbors=4)
check_neighbors = (10 == neighbors[2000, 0, 3])
check_distance = np.isclose(
puw.get_value(distances[2000, 0, 3], to_unit='nm'), 0.1532800)
assert check_neighbors and check_distance
def get_center(molecular_system,
selection='all',
groups_of_atoms=None,
weights=None,
structure_indices='all',
syntaxis='MolSysMT',
engine='MolSysMT',
parallel=False):
molecular_system = digest_molecular_system(molecular_system)
engine = digest_engine(engine)
if engine == 'MolSysMT':
if groups_of_atoms is None:
atom_indices = select(molecular_system,
selection=selection,
syntaxis=syntaxis)
groups_of_atoms = [atom_indices]
groups_serialized = serialized_lists(groups_of_atoms, dtype='int64')
if weights is None:
weights = np.ones((groups_serialized.n_values))
elif weights is 'masses':
raise NotImplementedError
coordinates = get(molecular_system,
target='system',
structure_indices=structure_indices,
coordinates=True)
length_units = puw.get_unit(coordinates)
coordinates = np.asfortranarray(puw.get_value(coordinates),
dtype='float64')
n_atoms = coordinates.shape[1]
n_structures = coordinates.shape[0]
com = libcom.center_of_mass(coordinates, groups_serialized.indices,
groups_serialized.values,
groups_serialized.starts, weights,
n_structures, n_atoms,
groups_serialized.n_indices,
groups_serialized.n_values)
del (coordinates, groups_serialized)
return com * length_units
else:
raise NotImplementedError(NotImplementedMessage)
def test_get_distances_from_molsysmt_MolSys_6():
molsys = msm.convert(msm.demo['pentalanine']['traj.h5'],
to_form='molsysmt.MolSys')
distances = msm.structure.get_distances(
molsys,
selection="group_index==0",
group_behavior="geometric_center",
selection_2="group_index==6",
group_behavior_2="geometric_center")
check_shape = ((5000, 1, 1) == distances.shape)
check_distance = np.isclose(
puw.get_value(distances[1000, 0, 0], to_unit='nm'), 2.0584818)
assert check_shape and check_distance
def test_get_neighbors_from_molsysmt_MolSys_6():
molsys = msm.convert(msm.demo['TcTIM']['1tcd.msmpk'],
to_form='molsysmt.MolSys')
CA_atoms = msm.select(molsys, selection='atom_name=="CA"')
neighbors, distances = msm.structure.get_neighbors(molsys,
selection=CA_atoms,
threshold='8 angstroms')
check_shape_1 = ((1, 497) == neighbors.shape)
check_shape_2 = ((1, 497) == distances.shape)
check_neighbors = (14 == len(neighbors[0, 9]))
check_neighbors_2 = (21 == neighbors[0, 20][0])
check_distance = np.isclose(
puw.get_value(distances[0, 20][0], to_unit='nm'), 0.3807746)
assert check_shape_1 and check_shape_2 and check_neighbors and check_neighbors_2 and check_distance
def test_get_distances_from_molsysmt_MolSys_11():
molsys = msm.convert(msm.demo['pentalanine']['traj.h5'],
to_form='molsysmt.MolSys')
list_atom_groups = msm.get(molsys,
target='group',
selection='all',
atom_index=True)
distances = msm.structure.get_distances(molsys,
groups_of_atoms=list_atom_groups,
group_behavior='geometric_center')
check_shape = ((5000, 7, 7) == distances.shape)
check_distance = np.isclose(
puw.get_value(distances[1000, 2, 3], to_unit='nm'), 0.4240467)
assert check_shape and check_distance
