MolAtomPtr MolCoord::getAtom(const LString &chain, ResidIndex resid,
const LString &aname, char cConfID /*='\0'*/) const
{
MolResiduePtr pResid = getResidue(chain, resid);
if (pResid.isnull())
return MolAtomPtr();
int id = pResid->getAtomID(aname, cConfID);
if (id<0) return MolAtomPtr();
return getAtom(id);
/*
if (cConfID=='\0') {
int id = pResid->getAtomID(aname);
if (id<0) return MolAtomPtr();
return getAtom(id);
}
else {
LString key = aname + ":" + cConfID;
int id = pResid->getAtomID(key);
if (id<0) return MolAtomPtr();
return getAtom(id);
}
*/
}
void BallStickRenderer::drawRings(DisplayContext *pdl)
{
int i, j;
MolCoordPtr pMol = getClientMol();
while (m_atoms.size()>0) {
std::set<int>::iterator iter = m_atoms.begin();
int aid = *iter;
m_atoms.erase(iter);
MolAtomPtr pa = pMol->getAtom(aid);
if (pa.isnull()) continue;
MolResiduePtr pres = pa->getParentResidue();
ResiToppar *ptop = pres->getTopologyObj();
if (ptop==NULL)
continue;
// draw rings
int nrings = ptop->getRingCount();
for (i=0; i<nrings; i++) {
const ResiToppar::RingAtomArray *pmembs = ptop->getRing(i);
std::list<int> ring_atoms;
// completeness flag of the ring
bool fcompl = true;
for (j=0; j<pmembs->size(); j++) {
LString nm = pmembs->at(j);
int maid = pres->getAtomID(nm);
if (maid<=0) {
fcompl = false;
break;
}
std::set<int>::const_iterator miter = m_atoms.find(maid);
if (miter==m_atoms.end()) {
if (aid!=maid) {
fcompl = false;
break;
}
else {
ring_atoms.push_back(aid);
continue;
}
}
ring_atoms.push_back(*miter);
}
if (fcompl)
drawRingImpl(ring_atoms, pdl);
}
// remove drawn ring members from m_atoms
for (i=0; i<nrings; i++) {
const ResiToppar::RingAtomArray *pmembs = ptop->getRing(i);
for (j=0; j<pmembs->size(); j++) {
LString nm = pmembs->at(j);
int maid = pres->getAtomID(nm);
if (maid<=0)
continue;
std::set<int>::iterator miter = m_atoms.find(maid);
if (miter==m_atoms.end())
continue;
m_atoms.erase(miter);
}
}
}
}
