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

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sjplimp
2014-12-02 02:12:19 +00:00
parent 70593d92cb
commit 9f649c3123
33 changed files with 91 additions and 92 deletions
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lib/atc/MoleculeSet.cpp
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@ -189,13 +189,13 @@ namespace ATC {
//--------------------------------------------------------
// initialize
//--------------------------------------------------------
void SmallMoleculeSet::initialize()
void SmallMoleculeSet::initialize(std::map<int, double> * globalAtomsPerMolecule)
{
// make sure newton_bond is off, otherwise use large molecule set
if (lammps_->newton_bond())
throw ATC_Error("Cannot use newton_bond with small molecules");
MoleculeSet::initialize();
MoleculeSet::initialize(globalAtomsPerMolecule);
}
//--------------------------------------------------------