Searched refs:rbonds (Results 1 – 13 of 13) sorted by relevance
108 List<IBond> rbonds = new ArrayList<>(4); in getSpiroDegree()111 rbonds.add(bond); in getSpiroDegree()113 if (rbonds.size() < 4) in getSpiroDegree()123 for (IBond rbond : rbonds) { in getSpiroDegree()
40 vector<bond *> rbonds; variable52 void AddRBond(bond * p1) { rbonds.push_back(p1); } in AddRBond()
188 for (i32u n1 = 0;n1 < rbonds.size();n1++) in ButtonEvent()190 rbonds[n1]->do_not_render_TSS_fixmelater = !show_r_bonds; in ButtonEvent()
3926 for (i32u n1 = 0;n1 < tss->rbonds.size();n1++) plot->AddRBond(tss->rbonds[n1]); in DoTransitionStateSearch()
302 int rbonds = 0; in matches() local304 rbonds += bond.isInRing() ? 1 : 0; in matches()305 return rbonds == value; in matches()
1785 int rbonds = 0;1788 rbonds++;1790 expr.and(new Expr(RING_BOND_COUNT, rbonds));
202 vector<bond *> rbonds; // this is for graphics only... variable
645 rbonds.push_back(& (* itb)); // we are on the reactant side -> the bond is ok! in transition_state_search()
304 rbonds = mol.GetSubstructMatches(rotable_bond)305 bonds = [mol.GetBondBetweenAtoms(x, y).GetIdx() for x, y in rbonds]
695 int rbonds = 0; in countRingBonds() local698 rbonds++; in countRingBonds()700 return rbonds; in countRingBonds()
2294 private final Set<IBond> rbonds = new HashSet<>();2337 rbonds.add(bond);2601 return rbonds.contains(bond);3129 rbonds.remove(bond);
4331 rbonds = rbv[ir]4342 d = norm(bonds[nb]-rbonds[nbr])4356 d = bonds[ib]-rbonds[ibr]