Bugfix for Colvars library (update to version 2019-08-05)

Bugfix for group2CenterOnly (coordNum option):
https://github.com/Colvars/colvars/pull/278
This commit is contained in:
Giacomo Fiorin
2019-08-05 14:12:38 -04:00
parent 096c225594
commit 51ba9bd520
5 changed files with 80 additions and 97 deletions

View File

@ -207,6 +207,12 @@ public:
/// \brief Remove an atom object from this group
int remove_atom(cvm::atom_iter ai);
/// Set this group as a dummy group (no actual atoms)
int set_dummy();
/// If this group is dummy, set the corresponding position
int set_dummy_pos(cvm::atom_pos const &pos);
/// \brief Print the updated the total mass and charge of a group.
/// This is needed in case the hosting MD code has an option to
/// change atom masses after their initialization.