// 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;
}
// Find pattern for given atom
Pattern* Model::pattern(Atom* i)
{
Messenger::enter("Model::pattern[atom]");
int id = i->id();
Pattern* p;
for (p = patterns_.first(); p != NULL; p = p->next)
if ((id >= p->startAtom()) && (id <= p->endAtom())) break;
Messenger::exit("Model::pattern[atom]");
return p;
}
// 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");
}
// 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");
}