// Add Pattern Node Pattern* Model::addPattern(QString patternName, int nMols, int nAtomsPerMol) { Messenger::enter("Model::addPattern"); // Determine starting atom... Pattern* lastp = patterns_.last(); int start = (lastp == NULL ? 0 : lastp->startAtom() + lastp->nMolecules() * lastp->nAtoms()); Pattern* newpnode = patterns_.add(); newpnode->setParent(this); newpnode->setName(patternName); newpnode->initialise(patterns_.nItems()-1, start, nMols, nAtomsPerMol); Messenger::print("New pattern '%s' added - startatom %i, %i mols, %i atoms per mol.", qPrintable(patternName) , start+1, nMols, nAtomsPerMol); if ((start + nMols*nAtomsPerMol) == atoms_.nItems()) { Messenger::print("Pattern description completed (spans %i atoms).", atoms_.nItems()); energy.resize(patterns_.nItems()); Messenger::print("Done."); // Patterns depend only on the properties / relation of the atoms, and not the positions.. patternsPoint_ = log(Log::Structure); } else if ((start + nMols*nAtomsPerMol) > atoms_.nItems()) { Messenger::print("New pattern '%s' extends %i atoms past number of atoms in owner model.", qPrintable(patternName), (start + nMols*nAtomsPerMol) - atoms_.nItems()); Messenger::print("Not added."); patterns_.remove(newpnode); newpnode = NULL; } Messenger::exit("Model::addPattern"); return newpnode; }
// Determine the locality of the supplied atom AtomAddress Model::locateAtom(Atom* i) { Messenger::enter("Model::locateAtom"); int patternno, molno, atomno, id; Pattern* p; AtomAddress result; if (!createPatterns()) { Messenger::print("Model::locateAtom : No valid pattern available for model."); Messenger::exit("Model::locateAtom"); return result; } id = i->id(); // First, find the pattern the atom is covered by patternno = -1; p = patterns_.first(); while (p != NULL) { if ((id >= p->startAtom()) && (id <= p->endAtom())) { patternno = p->id(); break; } p = p->next; } if (patternno == -1) { printf("Fatal error - could not find owner pattern for atom!\n"); Messenger::exit("Model::locateAtom"); return result; } // Next, find its molecule id id -= p->startAtom(); molno = id / p->nAtoms(); // Finally, get the atom offset atomno = id % p->nAtoms(); // Store values, and return result.setPattern(p); result.setMolecule(molno); result.setOffset(atomno); Messenger::exit("Model::locateAtom"); return result; }
// Own pattern void Model::ownPattern(Pattern* source, bool own) { Messenger::enter("Model::ownPattern"); // Set the starting atom from the last pattern in the model's list Pattern* p = patterns_.last(); int start = (p == NULL ? 0 : p->startAtom() + p->nMolecules() * p->nAtoms()); // Add the pattern onto the end of the current list patterns_.own(source); energy.resize(patterns_.nItems()); // Set startatom and endatom to be coherent with the models current list source->setContents(start,-1,-1); source->setId(patterns_.nItems()-1); //source->set_id(patterns_.nItems()-1); if (own) source->setParent(this); Messenger::exit("Model::ownPattern"); }