traj_force.h

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/*
 * Copyright 2009-2021 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_TRAJ_FORCE_H
#define VOTCA_CSG_TRAJ_FORCE_H
 
// Third party includes
#include <boost/numeric/ublas/vector.hpp>
 
// VOTCA includes
#include <votca/csg/csgapplication.h>
#include <votca/csg/trajectoryreader.h>
#include <votca/csg/trajectorywriter.h>
 
// Local VOTCA includes
#include <votca/tools/property.h>
 
using namespace votca::csg;
using namespace std;
 
class TrajForce : public CsgApplication {
 public:
  string ProgramName() override { return "traj_force"; }
  void HelpText(ostream &out) override {
    out << "Adds/subtracts forces from given atomistic trajectories";
  }
 
  bool DoTrajectory() override { return true; }
  bool DoMapping() override { return false; }
 
  void Initialize(void) override;
  bool EvaluateOptions() override;
 
  void BeginEvaluate(Topology *top, Topology *top_atom) override;
  void EndEvaluate() override;
  void EvalConfiguration(Topology *conf, Topology *conf_atom) override;
 
 protected:
  double scale_;
  void WriteOutFiles();
 
  void OpenForcesTrajectory();
  Topology top_force_;
  std::unique_ptr<TrajectoryReader> trjreader_force_;
  std::unique_ptr<TrajectoryWriter> trjwriter_;
};
 
#endif  // VOTCA_CSG_TRAJ_FORCE_H