| version 1.7 | version 1.8 |
|---|
| |
| if (!get_keyval(conf, "lowerWalls", lower_walls, lower_walls) && | if (!get_keyval(conf, "lowerWalls", lower_walls, lower_walls) && |
| b_null_lower_walls) { | b_null_lower_walls) { |
| cvm::log("Lower walls were not provided.\n"); | cvm::log("Lower walls were not provided.\n"); |
| lower_walls.resize(0); | lower_walls.clear(); |
| } | } |
| | |
| bool b_null_upper_walls = false; | bool b_null_upper_walls = false; |
| |
| if (!get_keyval(conf, "upperWalls", upper_walls, upper_walls) && | if (!get_keyval(conf, "upperWalls", upper_walls, upper_walls) && |
| b_null_upper_walls) { | b_null_upper_walls) { |
| cvm::log("Upper walls were not provided.\n"); | cvm::log("Upper walls were not provided.\n"); |
| upper_walls.resize(0); | upper_walls.clear(); |
| } | } |
| | |
| if ((lower_walls.size() == 0) && (upper_walls.size() == 0)) { | if ((lower_walls.size() == 0) && (upper_walls.size() == 0)) { |
| |
| 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_actual_value(colvar_forces[i]); | // Impulse-style multiple timestep |
| | variables(i)->add_bias_force_actual_value(cvm::real(time_step_factor) * colvar_forces[i]); |
| } | } |
| } | } |
| | |
| |
| | |
| colvarbias_restraint_histogram::~colvarbias_restraint_histogram() | colvarbias_restraint_histogram::~colvarbias_restraint_histogram() |
| { | { |
| p.resize(0); | p.clear(); |
| ref_p.resize(0); | ref_p.clear(); |
| p_diff.resize(0); | p_diff.clear(); |
| } | } |
| | |
| | |