def align(self):
"""
compute the orientation wrt the reference molecule
"""
try:
from openbabel import pybel, openbabel
except:
import pybel, openbabel
m1 = pybel.readstring('xyz', self.ref_mol.to('xyz'))
m2 = pybel.readstring('xyz', self.molecule.to('xyz'))
aligner = openbabel.OBAlign(True, False)
aligner.SetRefMol(m1.OBMol)
aligner.SetTargetMol(m2.OBMol)
aligner.Align()
print("RMSD: ", aligner.GetRMSD())
rot = np.zeros([3, 3])
for i in range(3):
for j in range(3):
rot[i, j] = aligner.GetRotMatrix().Get(i, j)
coord2 = self.molecule.cart_coords
coord2 -= np.mean(coord2, axis=0)
coord3 = rot.dot(coord2.T).T + np.mean(self.ref_mol.cart_coords,
axis=0)
self.mol_aligned = Molecule(self.ref_mol.atomic_numbers, coord3)
self.ori = Orientation(rot)
def uniform_labels(self, mol1, mol2):
"""
Pair the geometrically equivalent atoms of the molecules.
Calculate RMSD on all possible isomorphism mappings and return mapping
with the least RMSD
Args:
mol1: First molecule. OpenBabel OBMol or pymatgen Molecule object.
mol2: Second molecule. OpenBabel OBMol or pymatgen Molecule object.
Returns:
(list1, list2) if uniform atom order is found. list1 and list2
are for mol1 and mol2, respectively. Their length equal
to the number of atoms. They represents the uniform atom order
of the two molecules. The value of each element is the original
atom index in mol1 or mol2 of the current atom in uniform atom
order.
(None, None) if unform atom is not available.
"""
obmol1 = BabelMolAdaptor(mol1).openbabel_mol
obmol2 = BabelMolAdaptor(mol2).openbabel_mol
h1 = self.get_molecule_hash(obmol1)
h2 = self.get_molecule_hash(obmol2)
if h1 != h2:
return None, None
query = ob.CompileMoleculeQuery(obmol1)
isomapper = ob.OBIsomorphismMapper.GetInstance(query)
isomorph = ob.vvpairUIntUInt()
isomapper.MapAll(obmol2, isomorph)
sorted_isomorph = [sorted(x, key=lambda morp: morp[0]) for x in isomorph]
label2_list = tuple([tuple([p[1] + 1 for p in x]) for x in sorted_isomorph])
vmol1 = obmol1
aligner = ob.OBAlign(True, False)
aligner.SetRefMol(vmol1)
least_rmsd = float("Inf")
best_label2 = None
label1 = list(range(1, obmol1.NumAtoms() + 1))
# noinspection PyProtectedMember
elements1 = InchiMolAtomMapper._get_elements(vmol1, label1)
for label2 in label2_list:
# noinspection PyProtectedMember
elements2 = InchiMolAtomMapper._get_elements(obmol2, label2)
if elements1 != elements2:
continue
vmol2 = ob.OBMol()
for i in label2:
vmol2.AddAtom(obmol2.GetAtom(i))
aligner.SetTargetMol(vmol2)
aligner.Align()
rmsd = aligner.GetRMSD()
if rmsd < least_rmsd:
least_rmsd = rmsd
best_label2 = copy.copy(label2)
return label1, best_label2
def update(self, coords, lattice=None, absolute=False, update_mol=True):
"""
After the geometry relaxation, the returned atomic coordinates
maybe rescaled to [0, 1] bound. In this case, we need to refind
the molecular coordinates according to the original neighbor list.
If the list does not change, we return the new coordinates
otherwise, terminate the calculation.
"""
from pyxtal.molecule import compare_mol_connectivity, Orientation
try:
from openbabel import pybel, openbabel
except:
import pybel, openbabel
if lattice is not None:
self.lattice = lattice
if not absolute:
coords = coords.dot(self.lattice.matrix)
#mol = Molecule(self.symbols, coords-np.mean(coords, axis=0))
center = self.molecule.get_center(coords)
mol = Molecule(self.symbols, coords - center)
#match, _ = compare_mol_connectivity(mol, self.mol, True)
match, _ = compare_mol_connectivity(mol, self.mol)
if match:
#position = np.mean(coords, axis=0).dot(self.lattice.inv_matrix)
position = center.dot(self.lattice.inv_matrix)
#position -= np.floor(position)
self.position = position - np.floor(position)
if update_mol:
self.orientation = Orientation(np.eye(3))
self.mol = mol
else:
m1 = pybel.readstring('xyz', self.mol.to('xyz'))
m2 = pybel.readstring('xyz', mol.to('xyz'))
aligner = openbabel.OBAlign(True, False)
aligner.SetRefMol(m1.OBMol)
aligner.SetTargetMol(m2.OBMol)
if aligner.Align():
print("RMSD: ", aligner.GetRMSD())
rot = np.zeros([3, 3])
for i in range(3):
for j in range(3):
rot[i, j] = aligner.GetRotMatrix().Get(i, j)
if abs(np.linalg.det(rot) - 1) < 1e-2:
self.orientation.matrix = rot
self.orientation.r = R.from_matrix(rot)
else:
raise ValueError("rotation matrix is wrong")
else:
import pickle
with open('wrong.pkl', "wb") as f:
pickle.dump([mol, self.mol], f)
mol.to(filename='Wrong.xyz', fmt='xyz')
self.mol.to(filename='Ref.xyz', fmt='xyz')
raise ValueError("molecular connectivity changes! Exit")
def _calc_rms(mol1, mol2, clabel1, clabel2):
"""
Calculate the RMSD.
Args:
mol1: The first molecule. OpenBabel OBMol or pymatgen Molecule
object
mol2: The second molecule. OpenBabel OBMol or pymatgen Molecule
object
clabel1: The atom indices that can reorder the first molecule to
uniform atom order
clabel1: The atom indices that can reorder the second molecule to
uniform atom order
Returns:
The RMSD.
"""
obmol1 = BabelMolAdaptor(mol1).openbabel_mol
obmol2 = BabelMolAdaptor(mol2).openbabel_mol
cmol1 = ob.OBMol()
for i in clabel1:
oa1 = obmol1.GetAtom(i)
a1 = cmol1.NewAtom()
a1.SetAtomicNum(oa1.GetAtomicNum())
a1.SetVector(oa1.GetVector())
cmol2 = ob.OBMol()
for i in clabel2:
oa2 = obmol2.GetAtom(i)
a2 = cmol2.NewAtom()
a2.SetAtomicNum(oa2.GetAtomicNum())
a2.SetVector(oa2.GetVector())
aligner = ob.OBAlign(True, False)
aligner.SetRefMol(cmol1)
aligner.SetTargetMol(cmol2)
aligner.Align()
return aligner.GetRMSD()
def _align_hydrogen_atoms(mol1, mol2, heavy_indices1, heavy_indices2):
"""
Align the label of topologically identical atoms of second molecule
towards first molecule
Args:
mol1: First molecule. OpenBabel OBMol object
mol2: Second molecule. OpenBabel OBMol object
heavy_indices1: inchi label map of the first molecule
heavy_indices2: label map of the second molecule
Return:
corrected label map of all atoms of the second molecule
"""
num_atoms = mol2.NumAtoms()
all_atom = set(range(1, num_atoms + 1))
hydrogen_atoms1 = all_atom - set(heavy_indices1)
hydrogen_atoms2 = all_atom - set(heavy_indices2)
label1 = heavy_indices1 + tuple(hydrogen_atoms1)
label2 = heavy_indices2 + tuple(hydrogen_atoms2)
cmol1 = ob.OBMol()
for i in label1:
oa1 = mol1.GetAtom(i)
a1 = cmol1.NewAtom()
a1.SetAtomicNum(oa1.GetAtomicNum())
a1.SetVector(oa1.GetVector())
cmol2 = ob.OBMol()
for i in label2:
oa2 = mol2.GetAtom(i)
a2 = cmol2.NewAtom()
a2.SetAtomicNum(oa2.GetAtomicNum())
a2.SetVector(oa2.GetVector())
aligner = ob.OBAlign(False, False)
aligner.SetRefMol(cmol1)
aligner.SetTargetMol(cmol2)
aligner.Align()
aligner.UpdateCoords(cmol2)
hydrogen_label2 = []
hydrogen_label1 = list(range(len(heavy_indices1) + 1, num_atoms + 1))
for h2 in range(len(heavy_indices2) + 1, num_atoms + 1):
distance = 99999.0
idx = hydrogen_label1[0]
a2 = cmol2.GetAtom(h2)
for h1 in hydrogen_label1:
a1 = cmol1.GetAtom(h1)
d = a1.GetDistance(a2)
if d < distance:
distance = d
idx = h1
hydrogen_label2.append(idx)
hydrogen_label1.remove(idx)
hydrogen_orig_idx2 = label2[len(heavy_indices2):]
hydrogen_canon_orig_map2 = list(
zip(hydrogen_label2, hydrogen_orig_idx2))
hydrogen_canon_orig_map2.sort(key=lambda m: m[0])
hydrogen_canon_indices2 = [x[1] for x in hydrogen_canon_orig_map2]
canon_label1 = label1
canon_label2 = heavy_indices2 + tuple(hydrogen_canon_indices2)
return canon_label1, canon_label2
def _align_heavy_atoms(mol1, mol2, vmol1, vmol2, ilabel1, ilabel2,
eq_atoms):
"""
Align the label of topologically identical atoms of second molecule
towards first molecule
Args:
mol1: First molecule. OpenBabel OBMol object
mol2: Second molecule. OpenBabel OBMol object
vmol1: First virtual molecule constructed by centroids. OpenBabel
OBMol object
vmol2: First virtual molecule constructed by centroids. OpenBabel
OBMol object
ilabel1: inchi label map of the first molecule
ilabel2: inchi label map of the second molecule
eq_atoms: equivalent atom labels
Return:
corrected inchi labels of heavy atoms of the second molecule
"""
nvirtual = vmol1.NumAtoms()
nheavy = len(ilabel1)
for i in ilabel2: # add all heavy atoms
a1 = vmol1.NewAtom()
a1.SetAtomicNum(1)
a1.SetVector(0.0, 0.0, 0.0) # useless, just to pair with vmol2
oa2 = mol2.GetAtom(i)
a2 = vmol2.NewAtom()
a2.SetAtomicNum(1)
# align using the virtual atoms, these atoms are not
# used to align, but match by positions
a2.SetVector(oa2.GetVector())
aligner = ob.OBAlign(False, False)
aligner.SetRefMol(vmol1)
aligner.SetTargetMol(vmol2)
aligner.Align()
aligner.UpdateCoords(vmol2)
canon_mol1 = ob.OBMol()
for i in ilabel1:
oa1 = mol1.GetAtom(i)
a1 = canon_mol1.NewAtom()
a1.SetAtomicNum(oa1.GetAtomicNum())
a1.SetVector(oa1.GetVector())
aligned_mol2 = ob.OBMol()
for i in range(nvirtual + 1, nvirtual + nheavy + 1):
oa2 = vmol2.GetAtom(i)
a2 = aligned_mol2.NewAtom()
a2.SetAtomicNum(oa2.GetAtomicNum())
a2.SetVector(oa2.GetVector())
canon_label2 = list(range(1, nheavy + 1))
for symm in eq_atoms:
for i in symm:
canon_label2[i - 1] = -1
for symm in eq_atoms:
candidates1 = list(symm)
candidates2 = list(symm)
for c2 in candidates2:
distance = 99999.0
canon_idx = candidates1[0]
a2 = aligned_mol2.GetAtom(c2)
for c1 in candidates1:
a1 = canon_mol1.GetAtom(c1)
d = a1.GetDistance(a2)
if d < distance:
distance = d
canon_idx = c1
canon_label2[c2 - 1] = canon_idx
candidates1.remove(canon_idx)
canon_inchi_orig_map2 = list(
zip(canon_label2, list(range(1, nheavy + 1)), ilabel2))
canon_inchi_orig_map2.sort(key=lambda m: m[0])
heavy_atom_indices2 = tuple(x[2] for x in canon_inchi_orig_map2)
return heavy_atom_indices2
