def constrain_atom(self, atom, to='F', axis='all'):
"修改某一类型原子的FT信息"
# [1, 1, 1, 16] -> [0, 1, 2, 3, 19]
idx_list = [
sum(self.atoms_num[:i]) for i in range(1,
len(self.atoms) + 1)
]
idx_list = [0] + idx_list
if to not in ['T', 'F']:
raise CarfileValueError('Variable to must be T or F.')
for atomtype, idx, next_idx in \
zip(self.atoms, idx_list[:-1], idx_list[1:]):
if atomtype == atom:
if axis in ['x', 'X']:
self.tf[idx:next_idx, 0] = to
elif axis in ['y', 'Y']:
self.tf[idx:next_idx, 1] = to
elif axis in ['z', 'Z']:
self.tf[idx:next_idx, 2] = to
else:
self.tf[idx:next_idx, :] = to
break
return self.tf
def verify(self):
if len(self.data) != self.ntot:
raise CarfileValueError('Atom numbers mismatch!')