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#include "molecules-container.hh"
std::vector <positioned_atom_spec_t>
molecules_container_t::get_atom_differences(int imol1, int imol2) {
std::vector <positioned_atom_spec_t> v;
if (is_valid_model_molecule(imol1)) {
if (is_valid_model_molecule(imol2)) {
mmdb::Manager *mol1 = get_mol(imol1);
mmdb::Manager *mol2 = get_mol(imol2);
if (mol1 && mol2) {
int nmod1 = mol1->GetNumberOfModels();
for (int imod = 1; imod <= nmod1; imod++) {
mmdb::Model *model1 = mol1->GetModel(imod);
mmdb::Model *model2 = mol2->GetModel(imod);
if (model1) {
if (model2) {
int nchains1 = model1->GetNumberOfChains();
for(int ichain=0; ichain<nchains1; ichain++) {
mmdb::Chain *chain1 = model1->GetChain(ichain);
mmdb::Chain *chain2 = model2->GetChain(ichain);
if (chain1) {
if (chain2) {
int nres1 = chain1->GetNumberOfResidues();
for(int ires=0; ires<nres1; ires++) {
mmdb::Residue *res1 = chain1->GetResidue(ires);
if (res1) {
int res_no = res1->GetSeqNum();
const char *ins_code = res1->GetInsCode();
mmdb::Residue *res2 = chain2->GetResidue(res_no, ins_code);
if (res2) {
int n_atoms1 = res1->GetNumberOfAtoms();
for(int iatom=0; iatom<n_atoms1; iatom++) {
mmdb::Atom *atom1 = res1->GetAtom(iatom);
if (atom1) {
const char *atom_name = atom1->GetAtomName();
mmdb::Atom *atom2 = res2->GetAtom(atom_name);
if (atom2) {
coot::atom_spec_t as1 = coot::atom_spec_t(atom1);
coot::Cartesian pos1 = coot::Cartesian(atom1->x, atom1->y, atom1->z);
coot::Cartesian pos2 = coot::Cartesian(atom2->x, atom2->y, atom2->z);
positioned_atom_spec_t pas;
pas.atom_spec = as1;
pas.pos1 = pos1;
pas.pos2 = pos2;
v.push_back(pas);
}
}
}
}
}
}
}
}
}
}
}
}
}
}
}
return v;
}
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