| version 1.19 | version 1.20 |
|---|
| |
| b_output_energy = false; | b_output_energy = false; |
| reset(); | reset(); |
| state_file_step = 0; | state_file_step = 0; |
| | description = "uninitialized " + cvm::to_str(key) + " bias"; |
| // Start in active state by default | |
| enable(f_cvb_active); | |
| } | } |
| | |
| | |
| |
| cvm::error("Error: no collective variables specified.\n", INPUT_ERROR); | cvm::error("Error: no collective variables specified.\n", INPUT_ERROR); |
| return INPUT_ERROR; | return INPUT_ERROR; |
| } | } |
| | |
| } else { | } else { |
| cvm::log("Reinitializing bias \""+name+"\".\n"); | cvm::log("Reinitializing bias \""+name+"\".\n"); |
| } | } |
| |
| | |
| get_keyval(conf, "outputEnergy", b_output_energy, b_output_energy); | get_keyval(conf, "outputEnergy", b_output_energy, b_output_energy); |
| | |
| | get_keyval(conf, "timeStepFactor", time_step_factor, 1); |
| | if (time_step_factor < 1) { |
| | cvm::error("Error: timeStepFactor must be 1 or greater.\n"); |
| | return COLVARS_ERROR; |
| | } |
| | |
| | // Now that children are defined, we can solve dependencies |
| | enable(f_cvb_active); |
| | if (cvm::debug()) print_state(); |
| | |
| return COLVARS_OK; | return COLVARS_OK; |
| } | } |
| | |
| |
| | |
| int colvarbias::clear() | int colvarbias::clear() |
| { | { |
| | free_children_deps(); |
| | |
| // Remove references to this bias from colvars | // Remove references to this bias from colvars |
| for (std::vector<colvar *>::iterator cvi = colvars.begin(); | for (std::vector<colvar *>::iterator cvi = colvars.begin(); |
| cvi != colvars.end(); | cvi != colvars.end(); |
| |
| cvm::log("Communicating a force to colvar \""+ | cvm::log("Communicating a force to colvar \""+ |
| variables(i)->name+"\".\n"); | variables(i)->name+"\".\n"); |
| } | } |
| variables(i)->add_bias_force(colvar_forces[i]); | // Impulse-style multiple timestep |
| | variables(i)->add_bias_force(cvm::real(time_step_factor) * colvar_forces[i]); |
| } | } |
| } | } |
| | |