Beispiel #1
0
// 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;
}
Beispiel #2
0
// 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");
}
Beispiel #3
0
// Print patterns
void Model::printPatterns() const
{
	Messenger::enter("Model::printPatterns");
	Pattern* p = patterns_.first();
	if (p == NULL) Messenger::print("No patterns defined for model '%s'.", qPrintable(name_));
	else
	{
		Messenger::print("Pattern info for model '%s':", qPrintable(name_));
		Messenger::print("  ID  NMols  StartId EndId   Name              Forcefield");
		while (p != NULL)
		{
			Messenger::print("  %2i  %-5i  %-6i  %-6i  %-16s  %s", p->id(), p->nMolecules(), p->startAtom()+1, p->endAtom()+1, qPrintable(p->name()), p->forcefield() ? qPrintable(p->forcefield()->name()) : "< Inherited >");
			p = p->next;
		}
	}
	Messenger::exit("Model::printPatterns");
}