GaussianQuadratureBase.h

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/*
 *            Copyright 2009-2020 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_GAUSSIANQUADRATUREBASE_H
#define VOTCA_XTP_GAUSSIANQUADRATUREBASE_H
 
// Local VOTCA includes
#include "eigen.h"
#include <votca/tools/constants.h>
 
namespace votca {
namespace xtp {
 
class GaussianQuadratureBase {
 public:
  GaussianQuadratureBase() = default;
 
  void configure(Index order) {
    FillPoints();
    FillAdaptedWeights();
    CheckOrder(order, map_points_);
    CheckOrder(order, map_AdaptedWeights_);
    points_ = map_points_[order];
    weights_ = map_AdaptedWeights_[order];
  }
 
  virtual ~GaussianQuadratureBase() = default;
 
  Index Order() const { return points_.size(); }
 
  template <typename F>
  double Integrate(const F& f) const {
    double result = 0.0;
    for (Index j = 0; j < Order(); ++j) {
      result += ScaledWeight(j) * f(j, ScaledPoint(j), UseSymmetry());
    }
    return result;
  }
  virtual double ScaledPoint(Index i) const = 0;
 
  virtual double ScaledWeight(Index i) const = 0;
 
 private:
  void CheckOrder(Index order,
                  const std::map<Index, Eigen::VectorXd>& map) const;
 
 protected:
  Eigen::VectorXd points_;
  Eigen::VectorXd weights_;
 
  std::map<Index, Eigen::VectorXd> map_points_;
  std::map<Index, Eigen::VectorXd> map_AdaptedWeights_;
 
  virtual bool UseSymmetry() const = 0;
 
  virtual void FillPoints() = 0;
  virtual void FillAdaptedWeights() = 0;
};
 
}  // namespace xtp
}  // namespace votca
 
#endif  // VOTCA_XTP_GAUSSIANQUADRATUREBASE_H