obforcefield_energy.cpp

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obforcefield_energy.cpp

Example showing how to compute the enrgy for a molecule.

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

    #include <iostream>

    using namespace OpenBabel;

    // Helper function to read molecule from file
    shared_ptr<OBMol> GetMol(const std::string &filename)
    {
      // Create the OBMol object.
      shared_ptr<OBMol> mol(new OBMol);

      // Create the OBConversion object.
      OBConversion conv;
      OBFormat *format = conv.FormatFromExt(filename.c_str());
      if (!format || !conv.SetInFormat(format)) {
        std::cout << "Could not find input format for file " << filename << std::endl;
        return mol;
      }

      // Open the file.
      std::ifstream ifs(filename.c_str());
      if (!ifs) {
        std::cout << "Could not open " << filename << " for reading." << std::endl;
        return mol;
      }
      // Read the molecule.
      if (!conv.Read(mol.get(), &ifs)) {
        std::cout << "Could not read molecule from file " << filename << std::endl;
        return mol;
      }

      return mol;
    }

    int main(int argc, char **argv)
    {
      if (argc < 2) {
        std::cout << "Usage: " << argv[0] << " <filename>" << std::endl;
        return 1;
      }

      // Read the file.
      shared_ptr<OBMol> mol = GetMol(argv[1]);

      // Get the forcefield.
      OBForceField *ff = OBForceField::FindType("MMFF94");
      if (!ff) {
        std::cout << "Could not find forcefield." << std::endl;
        return 1;
      }

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

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

      return 0;
    }

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