energy.cpp

Go to the documentation of this file.

#include <openbabel/obconversion.h>
#include <openbabel/mol.h>
#include <openbabel/forcefield.h>
#include <openbabel/oberror.h>

#include <iostream>

using namespace OpenBabel;
using namespace std;

OBERROR extern OBMessageHandler obErrorLog;
int main(int argc, char **argv)
{
  OBConversion conv;
  OBMol mol;
  OBForceField *ff;

  // Avoid warning messages
  OpenBabel::obErrorLog.SetOutputLevel(obError);

  if (argc < 2) 
    {
      cout << "Usage: " << argv[0] << " <filename>" << endl;
      return 1;
    }

  // Read the file.
  conv.SetInFormat(conv.FormatFromExt(argv[1]));
  conv.ReadFile(&mol,argv[1]);

  // Get the forcefield.
  ff=OBForceField::FindType("MMFF94");

  // Setup the forcefield.
  if (!ff->Setup(mol)) 
    {
      cout << "Could not setup forcefield." << endl;
      return 1;
    }

  // Print the enegy and unit.
  cout << ff->Energy() << " " << ff->GetUnit() << endl;

  return 0;
}