version 1.21 | version 1.22 |
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| |
} | } |
} | } |
| |
| // 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) { |