nblistgrid_3body.h

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/*
 * 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.
 *
 */
 
#ifndef VOTCA_CSG_NBLISTGRID_3BODY_H
#define VOTCA_CSG_NBLISTGRID_3BODY_H
 
// Standard includes
#include <vector>
 
// Local VOTCA includes
#include "nblist_3body.h"
 
namespace votca {
namespace csg {
 
class NBListGrid_3Body : public NBList_3Body {
 public:
  void Generate(BeadList &list1, BeadList &list2, BeadList &list3,
                bool do_exclusions = true) override;
  void Generate(BeadList &list1, BeadList &list2,
                bool do_exclusions = true) override;
  void Generate(BeadList &list, bool do_exclusions = true) override;
 
 protected:
  struct cell_t {
    BeadList beads1_;
    BeadList beads2_;
    BeadList beads3_;
    std::vector<cell_t *> neighbours_;
  };
 
  Eigen::Vector3d box_a_, box_b_, box_c_;
  Eigen::Vector3d norm_a_, norm_b_, norm_c_;
  Index box_Na_, box_Nb_, box_Nc_;
 
  std::vector<cell_t> grid_;
 
  void InitializeGrid(const Eigen::Matrix3d &box);
 
  cell_t &getCell(const Eigen::Vector3d &r);
  cell_t &getCell(const Index &a, const Index &b, const Index &c);
 
  void TestBead(const Topology &top, cell_t &cell, Bead *bead);
};
 
inline NBListGrid_3Body::cell_t &NBListGrid_3Body::getCell(const Index &a,
                                                           const Index &b,
                                                           const Index &c) {
  return grid_[a + box_Na_ * b + box_Na_ * box_Nb_ * c];
}
 
}  // namespace csg
}  // namespace votca
 
#endif /*  VOTCA_CSG_NBLISTGRID_3BODY_H */