def getSubstructureFromPath(refmol: Molecule, path: np.ndarray) -> Molecule:
"""Create a molecules object from a substructure of given molecule."""
# initialize
refat = refmol.get_atomic_numbers()
refxyz = refmol.get_positions()
# atoms from complex excluding old substrate
atoms = []
for elem in path:
atom = Atom(symbol=refat[elem], position=refxyz[elem, :])
atoms.append(atom)
# create molecule from atoms
return Molecule(symbols=atoms)
def getClassicalSterimol(mol: Molecule, origin: int, partner: int):
"""Verloop definitions for L, B1, and B5 steric parameter.
We apply kallisto van der Waals radii."""
# initialize coordinates
coords = mol.get_positions()
# get number of atoms
nat = mol.get_number_of_atoms()
# get van der Waals radii in Bohr
vdw = np.zeros(shape=(nat, ), dtype=np.float64)
vdw = mol.get_vdw(charge=0, vdwtype="rahm", scale=1)
# shift all atoms wrt origin
coords -= coords[origin]
# extract vector origin -> attachted and normalize
vector = np.zeros(shape=(3, ), dtype=np.float64)
vector = coords[partner] - coords[origin]
vector /= np.linalg.norm(vector)
# align vector and x-axis
xaxis = np.array([1, 0, 0])
dot = np.dot(vector, xaxis).reshape(1) + 1
# define zaxis and cover antiparallel case
zaxis = np.array([0, 0, 1])
epsilon = 1e-06
if dot < epsilon:
w = np.cross(vector, zaxis)
if np.linalg.norm(w) < epsilon:
w = np.cross(vector, xaxis)
else:
w = np.cross(vector, xaxis)
# define quaternion q and normalize
q = np.concatenate((w, dot))
q /= np.linalg.norm(q)
# rotate coordinates according to q
u = R.from_quat(q)
coords = u.apply(coords)
# project coordinates on vector
vector = coords[partner] - coords[origin]
unitVector = vector / np.linalg.norm(vector)
# project coordinates on vectors
vdw = np.vstack(vdw).reshape(-1)
cvalues = np.dot(unitVector.reshape(1, -1), coords.T)
projected = cvalues + vdw
lval = np.max(projected)
L = unitVector * lval
L = L.reshape(-1)
# B min and max values
r = 1
slices = 360
theta = np.linspace(0, 2 * np.pi, slices)
x = np.zeros(shape=(len(theta), ), dtype=np.float64)
y = r * np.cos(theta)
z = r * np.sin(theta)
vectors = np.column_stack((x, y, z))
cvalues = np.dot(vectors, coords.T)
projected = cvalues + vdw
maxValues = np.max(projected, axis=1)
bminVal = np.min(maxValues)
bmaxVal = np.max(maxValues)
return lval, bminVal, bmaxVal
def matchSubstrates(
bonds: np.ndarray,
new: Molecule,
bondsNewSub: np.ndarray,
old: Molecule,
bondsOldSub,
center: np.ndarray,
) -> np.ndarray:
"""Match substrates by root mean squared deviation measure."""
# check is central atom given
centered = False
count = 1
if center is not None:
centered = True
count = 2
newnat = new.get_number_of_atoms()
newxyz = np.zeros(shape=(newnat, 3), dtype=np.float64)
newxyz = new.get_positions()
oldnat = old.get_number_of_atoms()
oldxyz = np.zeros(shape=(oldnat, 3), dtype=np.float64)
oldxyz = old.get_positions()
# shift to first atom of old substrate
shift = np.zeros(shape=(3, ), dtype=np.float64)
shift = oldxyz[0, :]
oldShift = shift
oldxyz2 = np.zeros(shape=(oldnat, 3), dtype=np.float64)
for i in range(oldnat):
oldxyz2[i][:] = oldxyz[i][:] - shift
# shift to first atom of new substrate
shift = newxyz[0, :]
newxyz2 = np.zeros(shape=(newnat, 3), dtype=np.float64)
for i in range(newnat):
newxyz2[i][:] = newxyz[i][:] - shift
# covalent bonding partner in old substrate
covOld = len(bondsOldSub[0][:])
# covalent bonding partner in new substrate
covNew = len(bondsNewSub[0][:])
# Check for linear moleule case
if covNew != 1:
isNotLinear = True
else:
isNotLinear = False
covOld += count
covNew += count
# get structures for RMSD alignment
shiftOldSub = np.zeros(shape=(covOld, 3), dtype=np.float64)
shiftOldSub[0, :] = oldxyz2[0, :]
shiftNewSub = np.zeros(shape=(covNew, 3), dtype=np.float64)
shiftNewSub[0, :] = newxyz2[0, :]
# shift old substrate
i = 0
for j in range(len(bondsOldSub[0][:])):
i += 1
k = bondsOldSub[0][j]
shiftOldSub[i, :] = oldxyz2[k, :]
# shift new substrate
i = 0
for j in range(len(bondsNewSub[0][:])):
i += 1
k = bondsNewSub[0][j]
shiftNewSub[i, :] = newxyz2[k, :]
if centered:
indexOld = covOld - 1
indexNew = covNew - 1
shiftOldSub[indexOld, :] = center - oldShift
distRef = getDist(shiftOldSub[0, :], shiftOldSub[indexOld, :])
shiftNewSub[indexNew][:] = 0
shift = getNewSubstrateCenter(indexNew, shiftNewSub, distRef)
bdim = np.minimum(covOld, covNew)
print(bdim)
if bdim >= 3:
bdim = 3
b1xyz = np.zeros(shape=(bdim, 3), dtype=np.ndarray)
b2xyz = np.zeros(shape=(bdim, 3), dtype=np.ndarray)
indexOld = covOld - 1
indexNew = covNew - 1
b1xyz[0][:] = shiftOldSub[0][:]
b1xyz[1][:] = shiftOldSub[1][:]
b1xyz[2][:] = shiftOldSub[indexOld][:]
b2xyz[0][:] = shiftNewSub[0][:]
b2xyz[1][:] = shiftNewSub[1][:]
b2xyz[2][:] = shiftNewSub[indexNew][:]
else:
bdim = 2
b1xyz = np.zeros(shape=(bdim, 3), dtype=np.ndarray)
b2xyz = np.zeros(shape=(bdim, 3), dtype=np.ndarray)
indexOld = covOld - 1
indexNew = covNew - 1
b1xyz[0][:] = shiftOldSub[0][:]
b1xyz[1][:] = shiftOldSub[indexOld][:]
b2xyz[0][:] = shiftNewSub[0][:]
b2xyz[1][:] = shiftNewSub[indexNew][:]
tmpxyz = np.zeros(shape=(newnat, 3), dtype=np.float64)
outxyz = np.zeros(shape=(newnat, 3), dtype=np.float64)
if isNotLinear:
u = np.zeros(shape=(3, 3), dtype=np.float64)
error = 0.0
# get RMSD value and rotation matrix
error, u = rmsd(bdim, b2xyz, b1xyz)
tmpxyz = np.matmul(u.T, newxyz2[:][0:newnat].T)
# shift
for i in range(newnat):
outxyz[i, :] = tmpxyz.T[i, :] + oldShift
return outxyz
tmpxyz = newxyz2[:][0:newnat]
# shift
for i in range(newnat):
outxyz[i, :] = tmpxyz[i, :] + oldShift
return outxyz
def exchangeSubstructure(
n: int,
center: int,
subnr: int,
bonds: np.ndarray,
ref: Molecule,
newsub: Molecule,
newSubBonds: np.ndarray,
name: str,
rotate: int,
exclude: bool,
):
"""Exchange substructure (subnr) from ref with substrate."""
# setup initial complex
refxyz = ref.get_positions()
refat = ref.get_atomic_numbers()
refnat = ref.get_number_of_atoms()
# match new and old substrate
newat = newsub.get_atomic_numbers()
newnat = newsub.get_number_of_atoms()
# extract coordinates of central atom
centralAtom = np.zeros(shape=(1, 3), dtype=np.float64)
centralAtom = refxyz[center, :]
for i in range(len(bonds[center])):
if i == subnr:
path = np.zeros(shape=(n, ), dtype=np.int32)
# set all elements to -1
path.fill(-1)
partner = bonds[center][i]
count = Counter() # type: ignore
count["step"] = -1
getSubstructures(n, bonds, center, partner, path, count=count)
# get rid of -1 elements
path = [x for x in path if x != -1]
path = np.array(path)
# create molecule from given path
oldsub = getSubstructureFromPath(ref, path)
# get all bonding partner
oldSubBonds = oldsub.get_bonds(partner="X")
outxyz = np.zeros(shape=(newnat, 3), dtype=np.float64)
outxyz = matchSubstrates(
bonds,
newsub,
newSubBonds,
oldsub,
oldSubBonds,
centralAtom,
)
# atoms from complex excluding old substrate
atoms = []
for i in range(refnat):
if i in path:
continue
atom = Atom(symbol=refat[i], position=refxyz[i, :])
atoms.append(atom)
# atoms from new substrate
# Should we rotate the substrate around covalent bond?
if rotate:
theta = rotate
origin = refxyz[center, :]
partner = outxyz[0, :]
outxyz2 = np.zeros(shape=outxyz.shape, dtype=np.float64)
# reference shift
refShift = getRodriguezRotation(partner, origin, partner,
theta)
shift = outxyz[0, :] - refShift
for i in range(newnat):
outxyz2[i, :] = getRodriguezRotation(
outxyz[i, :],
origin,
partner,
theta,
)
outxyz2[i, :] += shift
atom = Atom(symbol=newat[i], position=outxyz2[i, :])
atoms.append(atom)
else:
for i in range(newnat):
atom = Atom(symbol=newat[i], position=outxyz[i, :])
atoms.append(atom)
# create molecule from atoms
mol = Molecule(symbols=atoms)
# write new structure in xyz format
mol.writeMolecule(name + ".xyz")
# write constrain file
refnat = ref.get_number_of_atoms()
oldnat = oldsub.get_number_of_atoms()
nat = refnat - oldnat
writeTransitionMetalConstrains(nat, newnat, newSubBonds, exclude)