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