Searched refs:atom_ids (Results 51 – 57 of 57) sorted by relevance
123
| /dports/science/lammps/lammps-stable_29Sep2021/lib/colvars/ |
| H A D | colvar.cpp | 921 if (atom_ids.size() == 0) { in do_feature_side_effects()
954 atom_ids.push_back(*li); in build_atom_list()
959 atomic_gradients.resize(atom_ids.size()); in build_atom_list()
960 if (atom_ids.size()) { in build_atom_list()
962 cvm::log("Colvar: created atom list with " + cvm::to_str(atom_ids.size()) + " atoms.\n"); in build_atom_list()
1529 cvcs[i]->collect_gradients(atom_ids, atomic_gradients); in collect_cvc_gradients()
|
| H A D | colvar.h | 671 std::vector<int> atom_ids;
|
| H A D | colvarcomp.h | 181 …virtual void collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic…
1158 …void collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradien…
1190 …void collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradien…
|
| /dports/biology/ncbi-toolkit/ncbi/biostruc/ |
| H A D | mmdbapi4.c | 699 pacThis->atoms->atom_ids = in RefreshModelAsnMem()
703 if (!pacThis->atoms->atom_ids) { iBailno = 13; goto memnewbail; } in RefreshModelAsnMem()
704 pvnAid = pacThis->atoms->atom_ids; in RefreshModelAsnMem()
|
| H A D | objmmdb3.h | 70 ValNodePtr atom_ids; member
|
| H A D | objmmdb3.c | 426 AsnGenericBaseSeqOfFree(ptr -> atom_ids ,ASNCODE_INTVAL_SLOT); in AtomPntrsFree()
500 ptr -> atom_ids = AsnGenericBaseSeqOfAsnRead(aip, amp, atp, ASNCODE_INTVAL_SLOT, &isError); in AtomPntrsAsnRead()
501 if (isError && ptr -> atom_ids == NULL) { in AtomPntrsAsnRead()
562 …retval = AsnGenericBaseSeqOfAsnWrite(ptr -> atom_ids ,ASNCODE_INTVAL_SLOT, aip, ATOM_PNTRS_atom_id… in AtomPntrsAsnWrite()
|
| H A D | mmdbapi1.c | 1487 pvnAtoms = ppaThis->atom_ids; in AssignSurfaceContents()
2125 pvnAid = pappThis->atom_ids; in BiostrucModel2ModelStruc()
2369 pvnAtom = pAtoms->atom_ids; in MakeChemGraphNodeList()
|
123