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periodic table optimization

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Greg Landrum
2011-11-22 06:53:48 +00:00
parent a7ff9b3407
commit feb04b60e0
1 changed files with 8 additions and 2 deletions
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10
Code/GraphMol/PeriodicTable.h
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@@ -77,8 +77,14 @@ namespace RDKit {
}
//! overload
int getAtomicNumber( const std::string &elementSymbol ) const {
PRECONDITION(byname.count(elementSymbol),"Element '" + elementSymbol +"' not found");
int anum = byname.find(elementSymbol)->second;
// this little optimization actually makes a measurable difference
// in molecule-construction time
int anum=-1;
if(elementSymbol=="C") anum=6;
else if(elementSymbol=="N") anum=7;
else if(elementSymbol=="O") anum=8;
else anum = byname.find(elementSymbol)->second;
POSTCONDITION(anum>-1,"Element '" + elementSymbol +"' not found");
return anum;
}