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Viewing changes to lib/atc/MoleculeSet.h

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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lib/atc/MoleculeSet.h
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    virtual void clear();
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    /** initialize global data */
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    virtual void initialize();
 
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    virtual void initialize(std::map<int, double> * globalAtomsPerMolecule = NULL);
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    /** access molecule atoms by lammps id */
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    std::set<int> atoms_by_global_molecule(int id) const;