// -*- c++ -*- // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/Colvars/colvars // Please update all Colvars source files before making any changes. // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. #include "colvarmodule.h" #include "colvarproxy_volmaps.h" #include "colvarmodule_utils.h" colvarproxy_volmaps::colvarproxy_volmaps() { volmaps_rms_applied_force_ = volmaps_max_applied_force_ = 0.0; } colvarproxy_volmaps::~colvarproxy_volmaps() {} int colvarproxy_volmaps::volmaps_available() { return COLVARS_NOT_IMPLEMENTED; } int colvarproxy_volmaps::reset() { for (size_t i = 0; i < volmaps_ids.size(); i++) { clear_volmap(i); } volmaps_ids.clear(); volmaps_refcount.clear(); volmaps_values.clear(); volmaps_new_colvar_forces.clear(); return COLVARS_OK; } int colvarproxy_volmaps::add_volmap_slot(int volmap_id) { volmaps_ids.push_back(volmap_id); volmaps_refcount.push_back(1); volmaps_values.push_back(0.0); volmaps_new_colvar_forces.push_back(0.0); return (volmaps_ids.size() - 1); } int colvarproxy_volmaps::check_volmap_by_id(int /* volmap_id */) { return cvm::error("Error: selecting volumetric maps is not available.\n", COLVARS_NOT_IMPLEMENTED); } int colvarproxy_volmaps::check_volmap_by_name(const char * /* volmap_name */) { return cvm::error("Error: selecting volumetric maps by name is not " "available.\n", COLVARS_NOT_IMPLEMENTED); } int colvarproxy_volmaps::init_volmap_by_name(char const * /* volmap_name */) { return -1; } int colvarproxy_volmaps::init_volmap_by_id(int /* volmap_id */) { return -1; } int colvarproxy_volmaps::init_volmap_by_name(std::string const &volmap_name) { return init_volmap_by_name(volmap_name.c_str()); } int colvarproxy_volmaps::check_volmap_by_name(std::string const &volmap_name) { return check_volmap_by_name(volmap_name.c_str()); } void colvarproxy_volmaps::clear_volmap(int index) { if (((size_t) index) >= volmaps_ids.size()) { cvm::error("Error: trying to unrequest a volumetric map that was not " "previously requested.\n", COLVARS_INPUT_ERROR); } if (volmaps_refcount[index] > 0) { volmaps_refcount[index] -= 1; } } int colvarproxy_volmaps::get_volmap_id_from_name(char const *volmap_name) { // Raise error colvarproxy_volmaps::check_volmap_by_name(volmap_name); return -1; } int colvarproxy_volmaps::compute_volmap(int /* flags */, int /* volmap_id */, cvm::atom_iter /* atom_begin */, cvm::atom_iter /* atom_end */, cvm::real * /* value */, cvm::real * /* atom_field */) { return COLVARS_NOT_IMPLEMENTED; } void colvarproxy_volmaps::compute_rms_volmaps_applied_force() { volmaps_rms_applied_force_ = compute_norm2_stats(volmaps_new_colvar_forces); } void colvarproxy_volmaps::compute_max_volmaps_applied_force() { volmaps_max_applied_force_ = compute_norm2_stats(volmaps_new_colvar_forces); }