/*
* 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