gmxtrajectoryreader.h

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/*
 * Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *     http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */
 
#ifndef VOTCA_CSG_GMXTRAJECTORYREADER_PRIVATE_H
#define VOTCA_CSG_GMXTRAJECTORYREADER_PRIVATE_H
 
// Standard includes
#include <string>
 
// Third party includes
#include <gromacs/fileio/oenv.h>
#include <gromacs/fileio/trxio.h>
#include <gromacs/trajectory/trajectoryframe.h>
 
// VOTCA includes
#include <votca/tools/unitconverter.h>
 
// Local VOTCA includes
#include "votca/csg/trajectoryreader.h"
 
// this one is needed because of bool is defined in one of the headers included
// by gmx
#undef bool
 
namespace votca {
namespace csg {
 
class GMXTrajectoryReader : public TrajectoryReader {
 public:
  GMXTrajectoryReader() = default;
 
  const tools::DistanceUnit distance_unit = tools::DistanceUnit::nanometers;
  const tools::MassUnit mass_unit = tools::MassUnit::atomic_mass_units;
  const tools::TimeUnit time_unit = tools::TimeUnit::picoseconds;
  const tools::ChargeUnit charge_unit = tools::ChargeUnit::e;
  const tools::MolarEnergyUnit energy_unit =
      tools::MolarEnergyUnit::kilojoules_per_mole;
  const tools::VelocityUnit velocity_unit =
      tools::VelocityUnit::nanometers_per_picosecond;
  const tools::MolarForceUnit force_unit =
      tools::MolarForceUnit::kilojoules_per_mole_nanometer;
 
  bool Open(const std::string &file) override;
  bool FirstFrame(Topology &conf) override;
  bool NextFrame(Topology &conf) override;
 
  void Close() override;
 
 private:
  std::string filename_;
 
  // gmx status used in read_first_frame and  read_next_frame_;
  t_trxstatus *gmx_status_;
  t_trxframe gmx_frame_;
};
 
}  // namespace csg
}  // namespace votca
 
#endif  // VOTCA_CSG_GMXTRAJECTORYREADER_PRIVATE_H