git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12813 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2014-12-02 02:12:19 +00:00
parent 70593d92cb
commit 9f649c3123
33 changed files with 91 additions and 92 deletions
--- a/lib/atc/MoleculeSet.h
+++ b/lib/atc/MoleculeSet.h
@ -117,7 +117,7 @@ namespace ATC {
    virtual void clear();

    /** initialize global data */
-    virtual void initialize();
+    virtual void initialize(std::map<int, double> * globalAtomsPerMolecule = NULL);

    /** access molecule atoms by lammps id */
    std::set<int> atoms_by_global_molecule(int id) const;