Searched refs:from_atoms (Results 1 – 10 of 10) sorted by relevance
42 auto from_atoms = bond_data->getIntProperty(schrodinger::mae::BOND_ATOM_1); in mol_from_mae_block() local45 const auto size = from_atoms->size(); in mol_from_mae_block()49 auto* from_atom = molecule->getAtoms().at(from_atoms->at(i) - 1); in mol_from_mae_block()
46 auto from_atoms = in mol_from_mae_block() local51 const auto size = from_atoms->size(); in mol_from_mae_block()55 auto* from_atom = molecule->getAtoms().at(from_atoms->at(i) - 1); in mol_from_mae_block()
119 database_rep::from_atoms (db_atoms a) { in from_atoms() function in database_rep311 return db->from_atoms (_vals); in get_field()327 return db->from_atoms (_attrs); in get_attributes()357 return db->from_atoms (_ids); in query()
95 strings from_atoms (db_atoms a);
328 const auto from_atoms = bond_block.getIntProperty(mae::BOND_ATOM_1); in addBonds() local331 const auto size = from_atoms->size(); in addBonds()335 const auto from_atom = from_atoms->at(i) - 1; in addBonds()
37 def from_atoms(cls, atoms, lattice=None, unit=1.0): member in Geometry
301 d_out = simplemmtf.from_atoms(atoms, bonds)
288 def from_atoms(cls, atoms, **kwargs): member in POVRAY
2323 int64_t **from_atoms,
8240 int64_t **from_atoms, in tng_molsystem_bonds_get() argument8250 TNG_ASSERT(from_atoms, "TNG library: from_atoms must not be a NULL pointer."); in tng_molsystem_bonds_get()8273 *from_atoms = (int64_t *)malloc(sizeof(int64_t) * (*n_bonds)); in tng_molsystem_bonds_get()8274 if(!*from_atoms) in tng_molsystem_bonds_get()8285 free(*from_atoms); in tng_molsystem_bonds_get()8286 *from_atoms = 0; in tng_molsystem_bonds_get()8302 (*from_atoms)[cnt] = from_atom; in tng_molsystem_bonds_get()