Skip to content

Commit

Permalink
Use variables_active instead of variables_active_smp for building the
Browse files Browse the repository at this point in the history
AST

Giacomo said that variables_active_smp is used for making the colvar
object appearing in the loop multiple times for the original
parallelization scheme. As I understand, this means that I can use
variables_active directly to build the AST instead of the duplicated
items in variables_active_smp.
  • Loading branch information
HanatoK committed Jul 2, 2024
1 parent fa82bbf commit ff35f9c
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions namd/src/colvarproxy_namd.C
Original file line number Diff line number Diff line change
Expand Up @@ -1602,8 +1602,8 @@ int colvarproxy_namd::smp_colvars_loop2() {
// Bypass the colvar objects and find all CVC objects
std::vector<std::shared_ptr<colvar::cvc>> all_cvcs;
std::unordered_map<std::shared_ptr<colvar::cvc>, cvc_info> cvc_info_map;
for (auto it = cv->variables_active_smp()->begin();
it != cv->variables_active_smp()->end(); ++it) {
for (auto it = cv->variables_active()->begin();
it != cv->variables_active()->end(); ++it) {
// TODO: Bad design! What will happen if CVC a is in a "colvar" block
// that does not support total_force_calc, but is then reused in
// another block that requires total_force_calc even if it supports Jacobian itself???
Expand Down

0 comments on commit ff35f9c

Please sign in to comment.