// $Id$
//
//  Copyright (c) 2013, Novartis Institutes for BioMedical Research Inc.
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#include <boost/python.hpp>

#include <GraphMol/GraphMol.h>
#include <RDBoost/Wrap.h>

#include "../ConformerParser.h"

namespace python = boost::python;

namespace RDKit {

INT_VECT AddConformersFromAmberTrajectory(ROMol &mol, std::string fName,
                                          int numConfs, bool clearConfs) {
  if (clearConfs) {
    mol.clearConformers();
  }
  std::vector<std::vector<double>> coords;
  ConformerParser::readAmberTrajectory(fName, coords, mol.getNumAtoms());
  INT_VECT res = ConformerParser::addConformersFromList(mol, coords, numConfs);
  if (numConfs < 0) {
    numConfs = coords.size();
  }
  return res;
}

}  // namespace RDKit

BOOST_PYTHON_MODULE(rdConformerParser) {
  python::scope().attr("__doc__") =
      "Module containing functions to read conformations of a molecule from MD trajectories";

  // import_array();

  std::string docString =
      "Read conformations of a molecule from \n\
 an Amber trajectory\n\n\
 \n\
 ARGUMENTS:\n\n\
    - mol : the molecule of interest\n\
    - traj : the filename of the trajectory \n\
    - numConfs : number of conformations to read \n\
                The default (-1) reads all. \n\
    - clearConfs : clear all existing conformations on the molecule\n\
                   The default is true. \n\
\n\
 RETURNS:\n\n\
    IDs of the new conformations added to the molecule \n\
\n";
  python::def("AddConformersFromAmberTrajectory",
              RDKit::AddConformersFromAmberTrajectory,
              (python::arg("mol"), python::arg("traj"),
               python::arg("numConfs") = -1, python::arg("clearConfs") = true),
              docString.c_str());
}