| version 1.20 | version 1.21 |
|---|
| |
| | |
| if (update_bias) { | if (update_bias) { |
| // Request calculation of total force (which also checks for availability) | // Request calculation of total force (which also checks for availability) |
| | // TODO - change this to a dependency - needs ABF-specific features |
| if(enable(f_cvb_get_total_force)) return cvm::get_error(); | if(enable(f_cvb_get_total_force)) return cvm::get_error(); |
| } | } |
| | |
| |
| | |
| for (size_t i = 0; i < colvars.size(); i++) { | for (size_t i = 0; i < colvars.size(); i++) { |
| // get total forces (lagging by 1 timestep) from colvars | // get total forces (lagging by 1 timestep) from colvars |
| // and subtract previous ABF force | // and subtract previous ABF force if necessary |
| update_system_force(i); | update_system_force(i); |
| } | } |
| gradients->acc_force(force_bin, system_force); | gradients->acc_force(force_bin, system_force); |