5.6 Looping over the Conformers of a Molecule

Molecules with multi-conformers are represented by OEMCMolBases in OEChem. OEMCMolBases derive from OEMolBases and support atom and bond iterators, but they also support conformer iterators. The following code shows a rudimentary example of looping over conformers.

#include "oechem.h"
#include <iostream>

using namespace OEChem;
using namespace OESystem;
using namespace std;

int main()
{
  OEIter<OEMCMolBase> mol;
  OEIter<OEConfBase> conf;
  oemolistream ims;

  for (mol=ims.GetMCMolBases(); mol; ++mol)
  {
    for(conf = mol->GetConfs(); conf; ++conf)
    {
      cerr << conf->GetTitle() << ": Energy = " << conf->GetEnergy() << endl;
    }
  }

  return 0;
}

				OEChem - C++ Theory Manual Version 1.3.1

				OEChem - C++ Theory Manual Version 1.3.1