def translate(molecular_system,
translation=None,
selection='all',
structure_indices='all',
syntaxis='MolSysMT',
in_place=False,
check=True):
from molsysmt.basic import get, set, select, copy, is_molecular_system
if check:
if not is_molecular_system(molecular_system):
raise MolecularSystemNeededError()
atom_indices = select(molecular_system,
selection=selection,
syntaxis=syntaxis)
coordinates = get(molecular_system,
target='atom',
indices=atom_indices,
structure_indices=structure_indices,
coordinates=True)
length_units = puw.get_unit(coordinates)
coordinates = puw.get_value(coordinates)
translation = puw.get_value(translation, to_unit=length_units)
n_atoms = coordinates.shape[1]
if type(translation) in [list, tuple]:
translation = np.array(translation)
if type(translation) == np.ndarray:
if len(translation.shape) == 1:
if translation.shape[0] == 3:
translation = np.tile(translation, (n_atoms, 1))
else:
raise ValueError('Wrong shape of translation vector')
elif len(translation.shape) == 2:
if translation.shape[1] != 3:
raise ValueError('Wrong shape of translation vector')
elif len(translation.shape) == 3:
if translation.shape[2] != 3:
raise ValueError('Wrong shape of translation vector')
if translation.shape[1] == 1:
translation = np.tile(translation, (n_atoms, 1))
coordinates += translation
coordinates = coordinates * length_units
if in_place:
return set(molecular_system,
target='atom',
indices=atom_indices,
structure_indices=structure_indices,
coordinates=coordinates)
else:
tmp_molecular_system = copy(molecular_system)
set(tmp_molecular_system,
target='atom',
indices=atom_indices,
structure_indices=structure_indices,
coordinates=coordinates)
return tmp_molecular_system
def set_dihedral_angles(molecular_system,
quartets=None,
angles=None,
blocks=None,
structure_indices='all',
pbc=True,
in_place=False,
engine='MolSysMT',
check=True):
if check:
from molsysmt.tools.molecular_system import is_molecular_system
if not is_molecular_system(molecular_system):
raise MolecularSystemNeededError()
from molsysmt.topology.get_covalent_blocks import get_covalent_blocks
structure_indices = digest_structure_indices(structure_indices)
if type(quartets) in [list, tuple]:
quartets = np.array(quartets, dtype=int)
elif type(quartets) is np.ndarray:
pass
else:
raise ValueError
shape = quartets.shape
if len(shape) == 1:
if shape[0] == 4:
quartets = quartets.reshape([1, 4])
else:
raise ValueError
elif len(shape) == 2:
if shape[1] != 4:
raise ValueError
else:
raise ValueError
n_atoms = get(molecular_system, target='system', n_atoms=True, check=False)
n_quartets = quartets.shape[0]
n_structures = get(molecular_system,
target='system',
structure_indices=structure_indices,
n_structures=True,
check=False)
angles_units = puw.get_unit(angles)
angles_value = puw.get_value(angles)
if type(angles_value) in [float]:
if (n_quartets == 1 and n_structures == 1):
angles_value = np.array([[angles_value]], dtype=float)
else:
raise ValueError(
"angles do not match the number of frames and quartets")
elif type(angles_value) in [list, tuple]:
angles_value = np.array(angles_value, dtype=float)
elif type(angles_value) is np.ndarray:
pass
else:
raise ValueError
shape = angles_value.shape
if len(shape) == 1:
angles_value = angles_value.reshape([n_structures, n_quartets])
angles = angles_value * angles_units
if engine == 'MolSysMT':
if blocks is None:
blocks = []
for quartet in quartets:
tmp_blocks = get_covalent_blocks(
molecular_system,
remove_bonds=[quartet[1], quartet[2]],
check=False)
blocks.append(tmp_blocks)
coordinates = get(molecular_system,
target='system',
structure_indices=structure_indices,
coordinates=True,
check=False)
if pbc:
box, box_shape = get(molecular_system,
target='system',
structure_indices=structure_indices,
box=True,
box_shape=True,
check=False)
if box_shape is None:
raise ValueError(
"The system has no PBC box. The input argument 'pbc' can not be True."
)
orthogonal = 0
if box_shape is None:
orthogonal = 1
elif box_shape == 'cubic':
orthogonal = 1
else:
orthogonal = 1
box = np.zeros([n_structures, 3, 3]) * puw.unit('nm')
length_units = puw.unit(coordinates)
box = np.asfortranarray(puw.get_value(box, to_unit=length_units),
dtype='float64')
coordinates = np.asfortranarray(puw.get_value(coordinates),
dtype='float64')
angles = np.asfortranarray(puw.get_value(angles), dtype='float64')
aux_blocks = []
aux_atoms_per_block = []
for block in blocks:
aux_atoms_per_block.append(len(block[1]))
aux_blocks.append(list(block[1]))
aux_blocks = np.ravel(aux_blocks)
aux_atoms_per_block = np.array(aux_atoms_per_block, dtype=int)
libgeometry.set_dihedral_angles(coordinates, box, orthogonal, int(pbc),
quartets, angles, aux_blocks,
aux_atoms_per_block, n_quartets,
n_atoms, n_structures,
aux_blocks.shape[0])
coordinates = np.ascontiguousarray(coordinates) * length_units
if in_place:
return set(molecular_system,
target='system',
coordinates=coordinates,
structure_indices=structure_indices,
check=False)
else:
tmp_molecular_system = copy(molecular_system, check=False)
set(tmp_molecular_system,
target='system',
coordinates=coordinates,
structure_indices=structure_indices,
check=False)
return tmp_molecular_system
else:
raise NotImplementedError
def wrap_to_pbc(molecular_system,
selection='all',
structure_indices='all',
center='[0,0,0] nanometers',
center_of_selection=None,
weights_for_center=None,
recenter=True,
keep_covalent_bonds=False,
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, copy
atom_indices = select(molecular_system,
selection=selection,
syntaxis=syntaxis)
coordinates = get(molecular_system,
target='atom',
indices=atom_indices,
coordinates=True)
length_units = puw.get_unit(coordinates)
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)
box = puw.convert(box, to_unit=length_units)
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
if center_of_selection is not None:
from molsysmt.structure import get_center
center = get_center(molecular_system,
selection=center_of_selection,
weights=weights_for_center,
structure_indices=structure_indices,
syntaxis=syntaxis,
engine='MolSysMT')
center = puw.convert(center, to_unit=length_units)
center = puw.get_value(center)
else:
center = puw.quantity(center)
center = puw.convert(center, to_unit=length_units)
center = puw.get_value(center)
center_shape = np.shape(center)
if len(center_shape) == 1 and center_shape[-1] == 3:
center = np.tile(center, [n_structures, 1, 1])
elif len(center_shape) == 2 and center_shape[
-1] == 3 and center_shape[0] == n_structures:
center = np.expand_dims(center, axis=1)
elif len(center_shape
) == 2 and center_shape[-1] == 3 and center_shape[0] == 1:
center = np.tile(center[0], [n_structures, 1, 1])
elif len(center_shape
) == 3 and center_shape[-1] == 3 and center_shape[
0] == n_structures and center_shape[1] == 1:
center = np.array(center)
else:
raise ValueError('center needs the right shape')
box = np.asfortranarray(puw.get_value(box), dtype='float64')
coordinates = np.asfortranarray(puw.get_value(coordinates),
dtype='float64')
center = np.asfortranarray(center, dtype='float64')
libbox.wrap_pbc(coordinates, center, box, orthogonal, n_atoms,
n_structures)
if recenter:
translation = np.tile(-center, (n_atoms, 1))
coordinates += translation
coordinates = np.ascontiguousarray(coordinates) * length_units
else:
raise NotImpementedEngineError()
if in_place:
set(molecular_system,
target='atom',
indices=atom_indices,
structure_indices=structure_indices,
syntaxis=syntaxis,
coordinates=coordinates)
pass
else:
tmp_molecular_system = copy(molecular_system)
set(tmp_molecular_system,
target='atom',
indices=atom_indices,
structure_indices=structure_indices,
syntaxis=syntaxis,
coordinates=coordinates)
return tmp_molecular_system
def fit(molecular_system=None,
selection='backbone',
structure_indices='all',
reference_molecular_system=None,
reference_selection=None,
reference_frame_index=0,
to_form=None,
parallel=True,
syntaxis='MolSysMT',
method='least rmsd',
engine='MolSysMT',
check=True):
from molsysmt.basic import select, get, set, convert, copy, is_molecular_system
if check:
if not is_molecular_system(molecular_system):
raise MolecularSystemNeededError()
engine = digest_engine(engine)
if engine == 'MolSysMT':
n_atoms, n_structures = get(molecular_system,
n_atoms=True,
n_structures=True,
check=False)
atom_indices = select(molecular_system,
selection=selection,
syntaxis=syntaxis,
check=False)
n_atom_indices = atom_indices.shape[0]
structure_indices = digest_structure_indices(structure_indices)
if structure_indices is 'all':
structure_indices = np.arange(n_structures)
n_structure_indices = structure_indices.shape[0]
if reference_molecular_system is None:
reference_molecular_system = molecular_system
if reference_selection is None:
reference_selection = selection
reference_atom_indices = select(reference_molecular_system,
selection=reference_selection,
syntaxis=syntaxis,
check=False)
reference_coordinates = get(reference_molecular_system,
target='atom',
indices=reference_atom_indices,
structure_indices=reference_frame_index,
coordinates=True,
check=False)
coordinates = get(molecular_system,
coordinates=True,
structure_indices='all',
check=False)
units = puw.get_unit(coordinates)
coordinates = np.asfortranarray(puw.get_value(coordinates),
dtype='float64')
reference_coordinates = np.asfortranarray(puw.get_value(
reference_coordinates, to_unit=units),
dtype='float64')
if reference_coordinates.shape[1] != n_atom_indices:
raise ValueError(
"reference selection and selection needs to have the same number of atoms"
)
librmsd.least_rmsd_fit(coordinates, atom_indices,
reference_coordinates, structure_indices,
n_atoms, n_structures, n_atom_indices,
n_structure_indices)
coordinates = np.ascontiguousarray(coordinates) * units
coordinates = puw.standardize(coordinates)
if to_form is None:
tmp_molecular_system = copy(molecular_system, check=False)
else:
tmp_molecular_system = convert(molecular_system,
to_form=to_form,
check=False)
set(tmp_molecular_system,
target='system',
coordinates=coordinates,
check=False)
del (coordinates, units)
return tmp_molecular_system
elif engine == 'MDTraj':
#tmp_item.superpose(tmp_ref_item,frame=ref_structure_indices,atom_indices=atom_indices,ref_atom_indices=ref_atom_indices,parallel=parallel)
#if in_form==x_form:
# item=tmp_item
#elif in_form=='molsysmt.Trajectory':
# item._import_mdtraj_data(tmp_item)
#elif in_form=='molsysmt.MolSys':
# item.trajectory._import_mdtraj_data(tmp_item)
#else:
# item=_convert(tmp_item, to_form=in_form)
raise NotImplementedMethodError()
else:
raise NotImplementedMethodError()