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colvarproxy_volmaps.h

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// -*- c++ -*-

#ifndef COLVARPROXY_VOLMAPS_H
#define COLVARPROXY_VOLMAPS_H


class colvarproxy_volmaps {

public:

  colvarproxy_volmaps();

  virtual ~colvarproxy_volmaps();

  int reset();

  virtual int volmaps_available();

  int add_volmap_slot(int volmap_id);

  virtual int init_volmap_by_id(int volmap_id);

  virtual int init_volmap_by_name(char const *volmap_name);

  virtual int check_volmap_by_id(int volmap_id);

  virtual int check_volmap_by_name(char const *volmap_name);

  int init_volmap_by_name(std::string const &volmap_name);

  int check_volmap_by_name(std::string const &volmap_name);

  virtual void clear_volmap(int index);

  virtual int get_volmap_id_from_name(char const *volmap_name);

  inline int get_volmap_id(int index) const
  {
    return volmaps_ids[index];
  }

  inline cvm::real get_volmap_value(int index) const
  {
    return volmaps_values[index];
  }

  inline void apply_volmap_force(int index, cvm::real const &new_force)
  {
    volmaps_new_colvar_forces[index] += new_force;
  }

  virtual int compute_volmap(int flags,
                             int volmap_id,
                             cvm::atom_iter atom_begin,
                             cvm::atom_iter atom_end,
                             cvm::real *value,
                             cvm::real *atom_field);

  enum {
    volmap_flag_null = 0,
    volmap_flag_gradients = 1,
    volmap_flag_use_atom_field = (1<<8)
  };

  void compute_rms_volmaps_applied_force();

  void compute_max_volmaps_applied_force();

protected:

  std::vector<int>          volmaps_ids;

  std::vector<size_t>       volmaps_refcount;

  std::vector<cvm::real>    volmaps_values;

  std::vector<cvm::real>    volmaps_new_colvar_forces;

  cvm::real volmaps_rms_applied_force_;

  cvm::real volmaps_max_applied_force_;
};


#endif

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