gyration.h

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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.
 *
 */
 
#pragma once
#ifndef VOTCA_XTP_GYRATION_H
#define VOTCA_XTP_GYRATION_H
 
// Standard includes
#include <cstdio>
 
// Local VOTCA includes
#include "density_integration.h"
#include "logger.h"
#include "orbitals.h"
 
namespace votca {
namespace xtp {
 
class Density2Gyration {
 public:
  Density2Gyration(Logger& log) : log_(log) {};
 
  std::string Identify() { return "density2gyration"; }
 
  void Initialize(tools::Property& options);
 
  void AnalyzeDensity(const Orbitals& orbitals);
 
 private:
  void ReportAnalysis(std::string label, const Gyrationtensor& gyro,
                      const Eigen::SelfAdjointEigenSolver<Eigen::Matrix3d>& es);
  void AnalyzeGeometry(const QMMolecule& atoms);
 
  QMState state_;
  bool dostateonly_;
  std::string integrationmethod_;
  std::string gridsize_;
  Logger& log_;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_GYRATION_H