| version 1.22 | version 1.23 |
|---|
| |
| { | { |
| colvarbias::init(conf); | colvarbias::init(conf); |
| | |
| provide(f_cvb_history_dependent); | |
| | |
| provide(f_cvb_calc_pmf); | |
| enable(f_cvb_calc_pmf); | enable(f_cvb_calc_pmf); |
| | |
| get_keyval(conf, "hillWeight", hill_weight, 0.0); | get_keyval(conf, "hillWeight", hill_weight, 0.0); |
| |
| cvm::log("Done initializing the metadynamics bias \""+this->name+"\""+ | cvm::log("Done initializing the metadynamics bias \""+this->name+"\""+ |
| ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n"); | ((comm != single_replica) ? ", replica \""+replica_id+"\"" : "")+".\n"); |
| | |
| save_delimiters = false; | |
| return COLVARS_OK; | return COLVARS_OK; |
| } | } |
| | |
| |
| // it is safer to read colvarvalue objects one at a time; | // it is safer to read colvarvalue objects one at a time; |
| // TODO: change this it later | // TODO: change this it later |
| std::string centers_input; | std::string centers_input; |
| key_lookup(data, "centers", centers_input); | key_lookup(data, "centers", ¢ers_input); |
| std::istringstream centers_is(centers_input); | std::istringstream centers_is(centers_input); |
| for (size_t i = 0; i < num_variables(); i++) { | for (size_t i = 0; i < num_variables(); i++) { |
| centers_is >> h_centers[i]; | centers_is >> h_centers[i]; |