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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12063 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-06-03 13:19:06 +00:00
parent a45707b5e4
commit 5593d42f32
1 changed files with 4 additions and 0 deletions
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4
lib/colvars/colvaratoms.cpp
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@ -343,6 +343,10 @@ void cvm::atom_group::parse (std::string const &conf,
}
cvm::log ("Within atom group \""+std::string (key)+"\":\n");
ref_pos_group = new atom_group (group_conf, "refPositionsGroup");
// regardless of the configuration, fit gradients must be calculated by refPositionsGroup
ref_pos_group->b_fit_gradients = this->b_fit_gradients;
this->b_fit_gradients = false;
}
atom_group *group_for_fit = ref_pos_group ? ref_pos_group : this;