/*
* Copyright 2009-2019 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.
*
*/
#pragma once
#ifndef VOTCA_XTP_CUBEFILE_WRITER_H
#define VOTCA_XTP_CUBEFILE_WRITER_H
#include <votca/xtp/logger.h>
#include <votca/xtp/orbitals.h>
#include <votca/xtp/regular_grid.h>
/**
* \brief Writes an orbital file to a .cube file
*/
namespace votca {
namespace xtp {
class CubeFile_Writer {
public:
CubeFile_Writer(Eigen::Array<Index, 3, 1> steps, double padding, Logger& log)
: _steps(steps), _padding(padding), _log(log){};
void WriteFile(const std::string& filename, const Orbitals& orb,
QMState state, bool dostateonly) const;
private:
std::vector<std::vector<double> > CalculateValues(
const Orbitals& orb, QMState state, bool dostateonly,
const Regular_Grid& grid) const;
Eigen::Array<Index, 3, 1> _steps;
double _padding;
Logger& _log;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_CUBEFILE_WRITER_H