version 1.23 | version 1.24 |
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// -*- c++ -*- | // -*- c++ -*- |
| |
| // This file is part of the Collective Variables module (Colvars). |
| // The original version of Colvars and its updates are located at: |
| // https://github.com/colvars/colvars |
| // Please update all Colvars source files before making any changes. |
| // If you wish to distribute your changes, please submit them to the |
| // Colvars repository at GitHub. |
| |
#include "colvarmodule.h" | #include "colvarmodule.h" |
#include "colvarparse.h" | #include "colvarparse.h" |
#include "colvaratoms.h" | #include "colvaratoms.h" |
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| |
cvm::atom_group::~atom_group() | cvm::atom_group::~atom_group() |
{ | { |
if (is_enabled(f_ag_scalable)) { | if (is_enabled(f_ag_scalable) && !b_dummy) { |
(cvm::proxy)->clear_atom_group(index); | (cvm::proxy)->clear_atom_group(index); |
index = -1; | index = -1; |
} | } |
| |
| |
int cvm::atom_group::add_index_group(std::string const &index_group_name) | int cvm::atom_group::add_index_group(std::string const &index_group_name) |
{ | { |
std::list<std::string>::iterator names_i = cvm::index_group_names.begin(); | colvarmodule *cv = cvm::main(); |
std::list<std::vector<int> >::iterator index_groups_i = cvm::index_groups.begin(); | |
for ( ; names_i != cvm::index_group_names.end() ; ++names_i, ++index_groups_i) { | std::list<std::string>::iterator names_i = cv->index_group_names.begin(); |
| std::list<std::vector<int> >::iterator index_groups_i = cv->index_groups.begin(); |
| for ( ; names_i != cv->index_group_names.end() ; ++names_i, ++index_groups_i) { |
if (*names_i == index_group_name) | if (*names_i == index_group_name) |
break; | break; |
} | } |
| |
if (names_i == cvm::index_group_names.end()) { | if (names_i == cv->index_group_names.end()) { |
cvm::error("Error: could not find index group "+ | cvm::error("Error: could not find index group "+ |
index_group_name+" among those provided by the index file.\n", | index_group_name+" among those provided by the index file.\n", |
INPUT_ERROR); | INPUT_ERROR); |