/*
* 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_GRID_H
#define VOTCA_XTP_GRID_H
#include <string>
#include <vector>
#include <votca/xtp/logger.h>
#include <votca/xtp/qmatom.h>
#include <votca/xtp/qmmolecule.h>
/**
* \brief Takes a list of atoms, and creates CHELPG grid.
*
*
*
*/
namespace votca {
namespace xtp {
class Grid {
public:
const std::vector<Eigen::Vector3d> &getGridPositions() const {
return _gridpoints;
}
Eigen::VectorXd &getGridValues() { return _gridvalues; }
const Eigen::VectorXd &getGridValues() const { return _gridvalues; }
Index size() { return Index(_gridpoints.size()); }
void printGridtoxyzfile(std::string filename);
void setupCHELPGGrid(const QMMolecule &Atomlist) {
_padding = 3 * tools::conv::ang2bohr; // Additional distance from molecule
// to set up grid according to CHELPG
// paper [Journal of Computational
// Chemistry 11, 361, 1990]
_gridspacing =
0.3 * tools::conv::ang2bohr; // Grid spacing according to same paper
_cutoff = 2.8 * tools::conv::ang2bohr;
setupgrid(Atomlist);
}
private:
void setupgrid(const QMMolecule &Atomlist);
std::vector<Eigen::Vector3d> _gridpoints;
Eigen::VectorXd _gridvalues;
double _cutoff;
double _gridspacing;
double _padding;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_GRID_H