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

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

float GetMaxX(const OEMolBase &mol)
{
  OEIter<OEAtomBase> atom;
  float xyz[3];
  float maxX = 0.0f;
  bool first = true;
  for(atom = mol.GetAtoms();atom;++atom)
  {
    mol.GetCoords(atom,xyz);
    if(first)
    {
      maxX = xyz[0];
      first = false;
    }
    else
      if(xyz[0] > maxX)
        maxX = xyz[0];
  }
  return maxX;
}

int main(int, char ** argv)
{
  OEIter<OEMCMolBase> mol;
  OEIter<OEConfBase> conf;

  oemolistream ims(argv[1]);

  std::string maxconf;
  float tmpx = 0.0f, maxX = 0.0f;
 
  for (mol=ims.GetMCMolBases(); mol; ++mol)
  {
    for(conf = mol->GetConfs(); conf; ++conf)
    {
      tmpx = GetMaxX(*conf);
      if(tmpx > maxX)
      {
        if(!maxconf.empty())
        {
          cerr << conf->GetTitle() << " has a larger value of x than " <<
                  maxconf << endl;
        }
        maxconf = conf->GetTitle();
        maxX = tmpx;
      }
    }
  }

  return 0;
}