akohlmey/lammps-omp — Issue #1: Get atom indices for coordinates from proxy module
Author: akohlmey
Created: 2012-03-07 22:45:29+00:00
State: open

The collective variable module has static members, so there can be only one instance and thus only one fix colvars. This means, we (almost) have to enforce using group "all" for this fix. Rather than have fix colvars collect the coordinates from the fix group (i.e. all) change this to first create the colvarmodule instance, parse the config file and retrieve the list of atom tags from it and then use *that* list to initialize the idmap hashtable and reduce only the coordinates that are actually used by the colvars module rather than the ones in the fix group (which has to be a superset).