qmmolecule.cc

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/*
 *            Copyright 2016 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.
 *
 */
 
// VOTCA includes
#include <votca/csg/pdbwriter.h>
#include <votca/csg/xyzreader.h>
#include <votca/csg/xyzwriter.h>
#include <votca/tools/elements.h>
 
// Local VOTCA includes
#include "votca/xtp/checkpointreader.h"
#include "votca/xtp/checkpointwriter.h"
#include "votca/xtp/qmmolecule.h"
 
using namespace std;
using namespace votca::tools;
 
namespace votca {
namespace xtp {
 
void QMMolecule::WriteXYZ(std::string filename, std::string header) const {
  csg::XYZWriter writer;
  writer.Open(filename, false);
  writer.Write(*this, header);
  writer.Close();
  return;
}
 
void QMMolecule::LoadFromFile(std::string filename) {
  csg::XYZReader reader;
  reader.Open(filename);
  reader.ReadFile<QMMolecule>(*this);
  reader.Close();
}
}  // namespace xtp
}  // namespace votca