source: src/Bond/StretchBond.hpp@ e9f307

/*
 * StretchBond.hpp
 *
 *  Created on: Oct 4, 2020
 *      Author: heber
 */


#ifndef BOND_STRETCHBOND_HPP_
#define BOND_STRETCHBOND_HPP_

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <vector>

#include "LinearAlgebra/Vector.hpp"

#include "Graph/BoostGraphHelpers.hpp"
#include "types.hpp"

class atom;
class bond;
class Box;
class molecule;

/**
 * Helper class for stretching bonds in a molecule.
 */
class StretchBondUtil {
public:
  StretchBondUtil(const std::vector< atom *> atoms);

  /**
   * Stretches the bond of two given atoms.
   *
   */
  bool operator()(const double newdistance);

  const std::vector<Vector>& getShift() const { return Shift; }

  double getOldDistance() const { return olddistance; }

  const std::vector< BoostGraphHelpers::Nodeset_t > & getBondSides() const { return bondside_sets; }

  const molecule & getMolecule() const { return *mol; }

private:
  static bool addEdgePredicate(
      const bond &_bond,
      const std::vector<atomId_t> &_atomids);

  const std::vector< atom *> atoms;
  molecule *mol;
  double olddistance;
  std::vector<Vector> Shift;
  std::vector<atomId_t> atomids;
  const Box &domain;

  std::vector< BoostGraphHelpers::Nodeset_t > bondside_sets;
};

#endif /* BOND_STRETCHBOND_HPP_ */