bool OBMoleculeFormat::WriteChemObjectImpl(OBConversion* pConv, OBFormat* pFormat)
{
if(pConv->IsOption("C",OBConversion::GENOPTIONS))
return OutputDeferredMols(pConv);
if(pConv->IsOption("j",OBConversion::GENOPTIONS)
|| pConv->IsOption("join",OBConversion::GENOPTIONS))
{
//arrives here at the end of a file
if(!pConv->IsLast())
return true;
bool ret=pFormat->WriteMolecule(_jmol,pConv);
pConv->SetOutputIndex(1);
delete _jmol;
return ret;
}
//Retrieve the target OBMol
OBBase* pOb = pConv->GetChemObject();
OBMol* pmol = dynamic_cast<OBMol*> (pOb);
bool ret=false;
if(pmol)
{
if(pmol->NumAtoms()==0)
{
std::string auditMsg = "OpenBabel::Molecule ";
auditMsg += pmol->GetTitle();
auditMsg += " has 0 atoms";
obErrorLog.ThrowError(__FUNCTION__,
auditMsg,
obInfo);
}
ret=true;
std::string auditMsg = "OpenBabel::Write molecule ";
std::string description(pFormat->Description());
auditMsg += description.substr(0,description.find('\n'));
obErrorLog.ThrowError(__FUNCTION__,
auditMsg,
obAuditMsg);
ret = DoOutputOptions(pOb, pConv);
if(ret)
ret = pFormat->WriteMolecule(pmol,pConv);
}
#ifdef HAVE_SHARED_POINTER
//If sent a OBReaction* (rather than a OBMol*) output the consituent molecules
OBReaction* pReact = dynamic_cast<OBReaction*> (pOb);
if(pReact)
ret = OutputMolsFromReaction(pReact, pConv, pFormat);
#endif
delete pOb;
return ret;
}
bool OBMoleculeFormat::WriteChemObjectImpl(OBConversion* pConv, OBFormat* pFormat)
{
if(pConv->IsOption("C",OBConversion::GENOPTIONS))
return OutputDeferredMols(pConv);
if(pConv->IsOption("j",OBConversion::GENOPTIONS)
|| pConv->IsOption("join",OBConversion::GENOPTIONS))
{
//arrives here at the end of a file
if(!pConv->IsLast())
return true;
bool ret=pFormat->WriteMolecule(_jmol,pConv);
pConv->SetOutputIndex(1);
delete _jmol;
return ret;
}
//Retrieve the target OBMol
OBBase* pOb = pConv->GetChemObject();
OBMol* pmol = dynamic_cast<OBMol*> (pOb);
bool ret=false;
if(pmol)
{
if(pmol->NumAtoms()==0)
{
std::string auditMsg = "OpenBabel::Molecule ";
auditMsg += pmol->GetTitle();
auditMsg += " has 0 atoms";
obErrorLog.ThrowError(__FUNCTION__,
auditMsg,
obInfo);
}
ret=true;
std::string auditMsg = "OpenBabel::Write molecule ";
std::string description(pFormat->Description());
auditMsg += description.substr(0,description.find('\n'));
obErrorLog.ThrowError(__FUNCTION__,
auditMsg,
obAuditMsg);
ret=pFormat->WriteMolecule(pmol,pConv);
}
delete pOb; //move so that non-OBMol objects are deleted 9March2006
return ret;
}
