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// Copyright 2008 Nanorex, Inc. See LICENSE file for details.
#include "Nanorex/Interface/NXMoleculeSet.h"
namespace Nanorex {
unsigned int NXMoleculeSet::NextMoleculeIndex = 0;
char const *const NXMoleculeSet::groupClassificationString[NXMoleculeSet::NUM_GROUP_CLASSIFICATIONS] =
{
"", "DnaGroup", "DnaSegment", "DnaStrand", "Block",
"NanotubeGroup", "NanotubeSegment"
};
/* CONSTRUCTOR */
NXMoleculeSet::NXMoleculeSet(bool const& deleteOnDestruct)
: deleteInDestructor(deleteOnDestruct),
children(), molecules(),
title(), classification(NONE)
{
}
/* DESTRUCTOR */
NXMoleculeSet::~NXMoleculeSet() {
if(deleteInDestructor) {
OBMolIterator molIter;
for(molIter = moleculesBegin(); molIter != moleculesEnd(); ++molIter)
delete *molIter;
NXMoleculeSetIterator molSetIter;
for(molSetIter = childrenBegin(); molSetIter != childrenEnd(); ++molSetIter)
delete *molSetIter;
}
}
/* FUNCTION: newMolecule */
OBMol* NXMoleculeSet::newMolecule() {
OBMol* molecule = new OBMol();
NXMoleculeData* moleculeData = new NXMoleculeData();
moleculeData->SetIdx(NextMoleculeIndex);
NextMoleculeIndex++;
molecule->SetData(moleculeData);
molecules.push_back(molecule);
return molecule;
}
/* FUNCTION: getCounts */
void NXMoleculeSet::getCounts(unsigned int& moleculeCount,
unsigned int& atomCount,
unsigned int& bondCount) {
moleculeCount = atomCount = bondCount = 0;
getCountsHelper(moleculeCount, atomCount, bondCount, this);
}
/* FUNCTION: getCountsHelper */
void NXMoleculeSet::getCountsHelper(unsigned int& moleculeCount,
unsigned int& atomCount,
unsigned int& bondCount,
NXMoleculeSet* moleculeSet) {
moleculeCount += moleculeSet->moleculeCount();
OBMolIterator moleculeIter = moleculeSet->moleculesBegin();
while (moleculeIter != moleculeSet->moleculesEnd()) {
atomCount += (*moleculeIter)->NumAtoms();
bondCount += (*moleculeIter)->NumBonds();
moleculeIter++;
}
NXMoleculeSetIterator moleculeSetIter = moleculeSet->childrenBegin();
while (moleculeSetIter != moleculeSet->childrenEnd()) {
getCountsHelper(moleculeCount, atomCount, bondCount, *moleculeSetIter);
moleculeSetIter++;
}
}
bool NXMoleculeSet::empty(void)
{
if(molecules.empty()) {
list<NXMoleculeSet*>::const_iterator childrenIter;
for(childrenIter = childrenBegin();
childrenIter != childrenEnd();
++childrenIter)
{
NXMoleculeSet *const childMolSetPtr = *childrenIter;
if(!childMolSetPtr->empty()) return false;
}
return true; // children are also empty
}
else return false;
}
} // Nanorex::
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