def test_one(xyz_fn, checks, reorder=False):
mol = XYZFile(xyz_fn).get_molecule()
graph = MolecularGraph.from_geometry(mol)
zmat_gen = ZMatrixGenerator(graph)
if reorder is False:
self.assertArraysEqual(zmat_gen.new_index, numpy.arange(mol.size))
self.assertArraysEqual(zmat_gen.old_index, numpy.arange(mol.size))
zmat0 = zmat_gen.cart_to_zmat(mol.coordinates)
for field, index, value in checks:
self.assertAlmostEqual(zmat0[field][index], value, 2, "%s:%i %f!=%f" % (field,index,zmat0[field][index],value))
numbers0, coordinates0 = zmat_to_cart(zmat0)
mol0 = Molecule(numbers0, coordinates0)
mol0.write_to_file("output/zmat_%s" % os.path.basename(xyz_fn))
graph0 = MolecularGraph.from_geometry(mol0)
zmat_gen0 = ZMatrixGenerator(graph0)
self.assertArraysEqual(zmat_gen0.new_index, numpy.arange(mol.size))
self.assertArraysEqual(zmat_gen0.old_index, numpy.arange(mol.size))
zmat1 = zmat_gen0.cart_to_zmat(mol0.coordinates)
for field, index, value in checks:
self.assertAlmostEqual(zmat1[field][index], value, 2, "%s:%i %f!=%f" % (field,index,zmat1[field][index],value))
numbers1, coordinates1 = zmat_to_cart(zmat1)
self.assertArraysEqual(numbers0, numbers1)
self.assertArraysAlmostEqual(coordinates0, coordinates1, 1e-5)
def get_system(self, name):
if name == "chabazite_octane":
molecule = XYZFile("input/chabazite_octane.xyz").get_molecule()
unit_cell = UnitCell(
numpy.array([
[14.767, 0, 0],
[0, 23.686, 0],
[0, 0, 13.675],
])*angstrom,
numpy.array([True, True, True], bool),
)
molecular_graph = MolecularGraph.from_geometry(molecule)
return molecule.coordinates, molecular_graph, unit_cell
elif name == "sodalite_ethane":
molecule = XYZFile("input/sodalite_ethane.xyz").get_molecule()
unit_cell = UnitCell(
numpy.array([
[8.956, 0, 0],
[0, 8.956, 0],
[0, 0, 8.956],
])*angstrom,
numpy.array([True, True, True], bool),
)
molecular_graph = MolecularGraph.from_geometry(molecule)
return molecule.coordinates, molecular_graph, unit_cell
else:
raise Exception("Unknown system.")
def _check_topology(self):
'''
Check wether all topology information (bonds, bends, dihedrals,
out-of-plane patterns and neighborlist) is present and complete if
necessary.
'''
assert self.numbers is not None
if self.bonds is None:
molecule = Molecule(self.numbers, coordinates=self.ref.coords)
graph = MolecularGraph.from_geometry(molecule)
psf = PSFFile()
psf.add_molecule(molecule)
self.bonds = np.array(psf.bonds)
self.bends = np.array(psf.bends)
self.diheds = np.array(psf.dihedrals)
self.opdists = find_opdist_patterns(graph)
self.nlist = graph.neighbors
else:
graph = MolecularGraph(self.bonds, self.numbers)
psf = PSFFile()
psf.add_molecular_graph(graph)
if self.bends is None:
self.bends = np.array(psf.bends)
if self.diheds is None:
self.diheds = np.array(psf.dihedrals)
if self.opdists is None:
self.opdists = find_opdist_patterns(graph)
if self.nlist is None:
self.nlist = graph.neighbors
def endElement(self, name):
#print "END", name
if name == 'molecule':
if len(self.current_numbers) > 0:
self.current_coordinates = np.array(self.current_coordinates)*angstrom
molecule = Molecule(self.current_numbers, self.current_coordinates, self.current_title)
molecule.extra = self.current_extra
molecule.atoms_extra = self.current_atoms_extra
name_to_index = {}
for counter, name in enumerate(self.current_atom_names):
name_to_index[name] = counter
edges = set()
current_bonds_extra = {}
for name1, name2, extra in self.current_bonds:
i1 = name_to_index.get(name1)
i2 = name_to_index.get(name2)
if i1 is not None and i2 is not None:
edge = frozenset([i1, i2])
if len(extra) > 0:
current_bonds_extra[edge] = extra
edges.add(edge)
molecule.bonds_extra = current_bonds_extra
if len(edges) == 0:
molecule.graph = None
else:
molecule.graph = MolecularGraph(edges, self.current_numbers)
del self.current_atom_names
del self.current_bonds
self.molecules.append(molecule)
self.current_title = None
def add_molecule(self,
molecule,
atom_types=None,
charges=None,
split=True):
molecular_graph = MolecularGraph.from_geometry(molecule)
self.add_molecular_graph(molecular_graph, atom_types, charges, split)
def create_molecular_graph(selected_nodes, parent=None):
molecule = create_molecule(selected_nodes, parent)
atom_indexes = dict((atom,i) for i,atom in enumerate(molecule.atoms))
bonds = list(
bond for bond in yield_bonds(selected_nodes)
if bond.children[0].target in atom_indexes and
bond.children[1].target in atom_indexes
)
pairs = [(
atom_indexes[bond.children[0].target],
atom_indexes[bond.children[1].target],
) for bond in bonds]
graph = MolecularGraph(pairs, molecule.numbers)
graph.bonds = bonds
graph.molecule = molecule
return graph
def set_default_graph(self):
"""Set self.graph to the default graph.
This method is equivalent to::
mol.graph = MolecularGraph.from_geometry(mol)
with the default options, and only works if the graph object is not
present yet.
See :meth:`molmod.molecular_graphs.MolecularGraph.from_geometry`
for more fine-grained control over the assignment of bonds.
"""
self.graph = MolecularGraph.from_geometry(self)
def set_default_graph(self):
"""Set self.graph to the default graph.
This method is equivalent to::
mol.graph = MolecularGraph.from_geometry(mol)
with the default options, and only works if the graph object is not
present yet.
See :meth:`molmod.molecular_graphs.MolecularGraph.from_geometry`
for more fine-grained control over the assignment of bonds.
"""
self.graph = MolecularGraph.from_geometry(self)
def compute_rotsym(self, threshold=1e-3*angstrom):
"""Compute the rotational symmetry number.
Optional argument:
| ``threshold`` -- only when a rotation results in an rmsd below the given
threshold, the rotation is considered to transform the
molecule onto itself.
"""
# Generate a graph with a more permissive threshold for bond lengths:
# (is convenient in case of transition state geometries)
graph = MolecularGraph.from_geometry(self, scaling=1.5)
try:
return compute_rotsym(self, graph, threshold)
except ValueError:
raise ValueError("The rotational symmetry number can only be computed when the graph is fully connected.")
def test_consistency(self):
molecules = [
XYZFile("input/cyclopentane.xyz").get_molecule(),
XYZFile("input/funny.xyz").get_molecule(),
]
for m in molecules:
m.graph = MolecularGraph.from_geometry(m)
dump_cml("output/tmp.cml", molecules)
check = load_cml("output/tmp.cml")
for m1, m2 in zip(molecules, check):
self.assertEqual(m1.title, m2.title)
self.assert_((m1.numbers==m2.numbers).all())
self.assert_((m1.coordinates==m2.coordinates).all())
self.assertEqual(m1.graph.num_nodes, m2.graph.num_nodes)
self.assertEqual(set(m1.graph.pairs), set(m2.graph.pairs))
def compute_rotsym(self, threshold=1e-3*angstrom):
"""Compute the rotational symmetry number.
Optional argument:
| ``threshold`` -- only when a rotation results in an rmsd below the given
threshold, the rotation is considered to transform the
molecule onto itself.
"""
# Generate a graph with a more permissive threshold for bond lengths:
# (is convenient in case of transition state geometries)
graph = MolecularGraph.from_geometry(self, scaling=1.5)
try:
return compute_rotsym(self, graph, threshold)
except ValueError:
raise ValueError("The rotational symmetry number can only be computed when the graph is fully connected.")
def add_molecule(self, molecule, atom_types=None, charges=None, split=True):
"""Add the graph of the molecule to the data structure
The molecular graph is estimated from the molecular geometry based on
interatomic distances.
Argument:
| ``molecule`` -- a Molecule instance
Optional arguments:
| ``atom_types`` -- a list with atom type strings
| ``charges`` -- The net atom charges
| ``split`` -- When True, the molecule is split into disconnected
molecules [default=True]
"""
molecular_graph = MolecularGraph.from_geometry(molecule)
self.add_molecular_graph(molecular_graph, atom_types, charges, split, molecule)
def add_molecule(self,
molecule,
atom_types=None,
charges=None,
split=True):
"""Add the graph of the molecule to the data structure
The molecular graph is estimated from the molecular geometry based on
interatomic distances.
Argument:
| ``molecule`` -- a Molecule instance
Optional arguments:
| ``atom_types`` -- a list with atom type strings
| ``charges`` -- The net atom charges
| ``split`` -- When True, the molecule is split into disconnected
molecules [default=True]
"""
molecular_graph = MolecularGraph.from_geometry(molecule)
self.add_molecular_graph(molecular_graph, atom_types, charges, split,
molecule)
def all_lone_pairs(molecule, singles=[7], doubles=[8], angle=1.910):
"""
Returns a list with pairs (index, lone), where index indicates the
atom and lone is a relative vector with unit length pointing along
a lone pair on that atom.
Arguments:
molecule -- A molecule for which the lone pairs should be calculated.
singles -- A list of atom number which should be treated like nitrogen.
doubles -- A list of atom numbers which should be treated like oxygen.
angle -- The angle between two lone pairs on the same atom. (in rad)
Returns:
lone_pairs -- a list with pairs (index, lone)
"""
result = []
mgraph = MolecularGraph(molecule)
for index, (number, coordinate) in enumerate(
zip(molecule.numbers, molecule.coordinates)):
if number in singles:
neighbors = mgraph.neighbors[index]
result.append(
(index,
lone_pair_1(molecule.coordinates[neighbors[0]] - coordinate,
molecule.coordinates[neighbors[1]] - coordinate,
molecule.coordinates[neighbors[2]] - coordinate)))
elif number in doubles:
neighbors = mgraph.neighbors[index]
lone1, lone2 = lone_pair_2(
molecule.coordinates[neighbors[0]] - coordinate,
molecule.coordinates[neighbors[1]] - coordinate, angle)
result.append((index, lone1))
result.append((index, lone2))
return result
def get_molecular_graph(self):
"""Return the molecular graph represented by the data structure"""
return MolecularGraph(self.bonds, self.numbers)
def yield_test_molecules(self):
for filename in ["tpa.xyz", "water.xyz", "thf_single.xyz"]:
molecule = XYZFile(os.path.join("input", filename)).get_molecule()
molecule.filename = filename
graph = MolecularGraph.from_geometry(molecule)
yield molecule, graph
def __next__(self):
"""Load the next molecule from the SDF file
This method is part of the iterator protocol.
"""
while True:
title = next(self.f)
if len(title) == 0:
raise StopIteration
else:
title = title.strip()
next(self.f) # skip line
next(self.f) # skip empty line
words = next(self.f).split()
if len(words) < 2:
raise FileFormatError(
"Expecting at least two numbers at fourth line.")
try:
num_atoms = int(words[0])
num_bonds = int(words[1])
except ValueError:
raise FileFormatError(
"Expecting at least two numbers at fourth line.")
numbers = np.zeros(num_atoms, int)
coordinates = np.zeros((num_atoms, 3), float)
for i in range(num_atoms):
words = next(self.f).split()
if len(words) < 4:
raise FileFormatError(
"Expecting at least four words on an atom line.")
try:
coordinates[i, 0] = float(words[0])
coordinates[i, 1] = float(words[1])
coordinates[i, 2] = float(words[2])
except ValueError:
raise FileFormatError(
"Coordinates must be floating point numbers.")
atom = periodic[words[3]]
if atom is None:
raise FileFormatError("Unrecognized atom symbol: %s" %
words[3])
numbers[i] = atom.number
coordinates *= angstrom
edges = []
orders = np.zeros(num_bonds, int)
for i in range(num_bonds):
words = next(self.f).split()
if len(words) < 3:
raise FileFormatError(
"Expecting at least three numbers on a bond line.")
try:
edges.append((int(words[0]) - 1, int(words[1]) - 1))
orders[i] = int(words[2])
except ValueError:
raise FileFormatError(
"Expecting at least three numbers on a bond line.")
formal_charges = np.zeros(len(numbers), int)
line = next(self.f)
while line != "M END\n":
if line.startswith("M CHG"):
words = line[6:].split(
)[1:] # drop the first number which is the number of charges
i = 0
while i < len(words) - 1:
try:
formal_charges[int(words[i]) - 1] = int(words[i +
1])
except ValueError:
raise FileFormatError(
"Expecting only integer formal charges.")
i += 2
line = next(self.f)
# Read on to the next molecule
for line in self.f:
if line == "$$$$\n":
break
molecule = Molecule(numbers, coordinates, title)
molecule.formal_charges = formal_charges
molecule.formal_charges.setflags(write=False)
molecule.graph = MolecularGraph(edges, numbers, orders)
return molecule
CC30A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,6,6,6))
CC31A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,6,6,1))
CC32A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,6,1,1))
CC33A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,1,1,1))
atom_filters = {
"CC30A": CC30A,
"CC31A": CC31A,
"CC32A": CC32A,
"CC33A": CC33A,
"HCA1": CritAnd(HasAtomNumber(1), HasNeighbors(CC31A)),
"HCA2": CritAnd(HasAtomNumber(1), HasNeighbors(CC32A)),
"HCA3": CritAnd(HasAtomNumber(1), HasNeighbors(CC33A)),
}
def get_atom_type(index, graph):
for atom_type, atom_filter in atom_filters.iteritems():
if atom_filter(index, graph):
return atom_type
raise ValueError("Unrecognized atom (index %i)." % index)
args = sys.argv[1:]
molecule = XYZFile(args[0]).get_molecule()
graph = MolecularGraph.from_geometry(molecule)
atom_types = [get_atom_type(index, graph) for index in xrange(molecule.size)]
psf = PSFFile()
psf.add_molecular_graph(graph, atom_types=atom_types)
psf.write_to_file(args[0].replace(".xyz", ".psf"))
CC30A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,6,6,6))
CC31A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,6,6,1))
CC32A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,6,1,1))
CC33A = CritAnd(HasAtomNumber(6), HasNeighborNumbers(6,1,1,1))
atom_filters = {
"CC30A": CC30A,
"CC31A": CC31A,
"CC32A": CC32A,
"CC33A": CC33A,
"HCA1": CritAnd(HasAtomNumber(1), HasNeighbors(CC31A)),
"HCA2": CritAnd(HasAtomNumber(1), HasNeighbors(CC32A)),
"HCA3": CritAnd(HasAtomNumber(1), HasNeighbors(CC33A)),
}
def get_atom_type(index, graph):
for atom_type, atom_filter in atom_filters.items():
if atom_filter(index, graph):
return atom_type
raise ValueError("Unrecognized atom (index %i)." % index)
args = sys.argv[1:]
molecule = XYZFile(args[0]).get_molecule()
graph = MolecularGraph.from_geometry(molecule)
atom_types = [get_atom_type(index, graph) for index in range(molecule.size)]
psf = PSFFile()
psf.add_molecular_graph(graph, atom_types=atom_types)
psf.write_to_file(args[0].replace(".xyz", ".psf"))
def test_graph(self):
molecules = self.get_molecules()
for molecule in molecules:
molecule.graph = MolecularGraph.from_geometry(molecule)
molecule.descriptor = DistanceDescriptor(molecule.graph)
self.do_test(molecules, margin=0.2, cutoff=10.0)
def add_molecule(self, molecule, atom_types=None, charges=None, split=True):
molecular_graph = MolecularGraph.from_geometry(molecule)
self.add_molecular_graph(molecular_graph, atom_types, charges, split)
def get_molecular_graph(self, labels=None):
return MolecularGraph(self.bonds, self.numbers)
def yield_test_molecules(self):
for filename in ["tpa.xyz", "water.xyz", "thf_single.xyz"]:
molecule = XYZFile(os.path.join("input", filename)).get_molecule()
molecule.filename = filename
graph = MolecularGraph.from_geometry(molecule)
yield molecule, graph
