| version 1.21 | version 1.22 |
|---|
| |
| } | } |
| } | } |
| | |
| | // We need to know the fitting options to decide whether the group is scalable |
| | parse_error |= parse_fitting_options(group_conf); |
| | |
| | if (is_available(f_ag_scalable_com) && !b_rotate) { |
| | enable(f_ag_scalable_com); |
| | enable(f_ag_scalable); |
| | } |
| | |
| if (is_enabled(f_ag_scalable) && !b_dummy) { | if (is_enabled(f_ag_scalable) && !b_dummy) { |
| | cvm::log("Enabling scalable calculation for group \""+this->key+"\".\n"); |
| index = (cvm::proxy)->init_atom_group(atoms_ids); | index = (cvm::proxy)->init_atom_group(atoms_ids); |
| } | } |
| | |
| parse_error |= parse_fitting_options(group_conf); | |
| | |
| bool b_print_atom_ids = false; | bool b_print_atom_ids = false; |
| get_keyval(group_conf, "printAtomIDs", b_print_atom_ids, false, colvarparse::parse_silent); | get_keyval(group_conf, "printAtomIDs", b_print_atom_ids, false, colvarparse::parse_silent); |
| | |
| |
| log("Communicating a colvar force from atom group to the MD engine.\n"); | log("Communicating a colvar force from atom group to the MD engine.\n"); |
| } | } |
| | |
| if (b_dummy) | if (b_dummy) return; |
| return; | |
| | |
| if (noforce) { | if (noforce) { |
| cvm::error("Error: sending a force to a group that has " | cvm::error("Error: sending a force to a group that has " |
| |
| | |
| void cvm::atom_group::apply_force(cvm::rvector const &force) | void cvm::atom_group::apply_force(cvm::rvector const &force) |
| { | { |
| if (b_dummy) | if (cvm::debug()) { |
| return; | log("Communicating a colvar force from atom group to the MD engine.\n"); |
| | } |
| | |
| | if (b_dummy) return; |
| | |
| if (noforce) { | if (noforce) { |
| cvm::error("Error: sending a force to a group that has " | cvm::error("Error: sending a force to a group that has " |
| "\"disableForces\" defined.\n"); | "\"enableForces\" set to off.\n"); |
| return; | return; |
| } | } |
| | |
| if (is_enabled(f_ag_scalable)) { | if (is_enabled(f_ag_scalable)) { |
| (cvm::proxy)->apply_atom_group_force(index, force); | (cvm::proxy)->apply_atom_group_force(index, force); |
| | return; |
| } | } |
| | |
| if (b_rotate) { | if (b_rotate) { |