// Dereference forcefield
void Aten::dereferenceForcefield(Forcefield* xff)
{
// Remove references to the forcefield in the models
Messenger::enter("Aten::dereferenceForcefield");
for (Model* m = models_.first(); m != NULL; m = m->next)
{
if (m->forcefield() == xff)
{
m->removeTyping();
m->setForcefield(NULL);
m->invalidateExpression();
}
if (m->patterns() != NULL)
{
for (Pattern* p = m->patterns(); p != NULL; p = p->next)
{
if (p->forcefield() == xff)
{
Atom* i = p->firstAtom();
for (int n=0; n<p->totalAtoms(); n++)
{
i->setType(NULL);
i = i->next;
}
p->setForcefield(NULL);
m->invalidateExpression();
}
}
}
else
{
int count = 0;
for (Atom* i = m->atoms(); i != NULL; i = i->next) if (xff->containsType(i->type()))
{
++count;
i->setType(NULL);
}
if (count != 0) m->invalidateExpression();
}
}
Messenger::exit("Aten::dereferenceForcefield");
}
// 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");
}
