boundarycondition.cc

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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.
 *
 */
 
// Standard includes
#include <cassert>
#include <vector>
 
// Local VOTCA includes
#include "votca/csg/boundarycondition.h"
 
namespace votca {
namespace csg {
 
double BoundaryCondition::BoxVolume() const noexcept {
  return std::abs(box_.determinant());
}
 
double BoundaryCondition::getShortestBoxDimension() const {
  assert(getBoxType() != eBoxtype::typeOpen &&
         "Cannot get the shortest dimension of the box because it is open");
 
  Eigen::Vector3d box_a = box_.col(0);
  Eigen::Vector3d box_b = box_.col(1);
  Eigen::Vector3d box_c = box_.col(2);
 
  // create plane normals
  Eigen::Vector3d norm_a = box_b.cross(box_c);
  Eigen::Vector3d norm_b = box_c.cross(box_a);
  Eigen::Vector3d norm_c = box_a.cross(box_b);
 
  norm_a.normalize();
  norm_b.normalize();
  norm_c.normalize();
 
  double la = box_a.dot(norm_a);
  double lb = box_b.dot(norm_b);
  double lc = box_c.dot(norm_c);
 
  return std::min(la, std::min(lb, lc));
}
 
}  // namespace csg
}  // namespace votca