colvarproxy_volmaps.h

// -*- c++ -*-
 
#ifndef COLVARPROXY_VOLMAPS_H
#define COLVARPROXY_VOLMAPS_H
 
 
class colvarproxy_volmaps {
 
public:
 
  colvarproxy_volmaps();
 
  virtual ~colvarproxy_volmaps();
 
  int reset();
 
  virtual int check_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