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root/OpenMD/trunk/src/brains/ForceManager.hpp
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Comparing trunk/src/brains/ForceManager.hpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 2057 by gezelter, Tue Mar 3 15:22:26 2015 UTC

# Line 85 | Line 85 | namespace OpenMD {
85      bool initialized_;
86      bool doParticlePot_;
87      bool doElectricField_;
88 +    bool doSitePotential_;
89      bool doHeatFlux_;
90      bool doLongRangeCorrections_;
91      bool usePeriodicBoundaryConditions_;
# Line 104 | Line 105 | namespace OpenMD {
105  
106      SwitchingFunctionType sft_;/**< Type of switching function in use */
107      RealType rCut_;            /**< cutoff radius for non-bonded interactions */
108 +    RealType rCutSq_;
109      RealType rSwitch_;         /**< inner radius of switching function */
110      CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
109 –    CutoffPolicy cutoffPolicy_;/**< Cutoff Policy for non-bonded interactions */
111  
112      set<AtomType*> atomTypes_;
113      vector<pair<AtomType*, AtomType*> > interactions_;
114      map<Bend*, BendDataSet> bendDataSets;
115      map<Torsion*, TorsionDataSet> torsionDataSets;
116      map<Inversion*, InversionDataSet> inversionDataSets;
117 <    vector<pair<int, int> > neighborList;
117 >    //vector<pair<int, int> > neighborList_;
118 >    vector<int> neighborList_;
119 >    vector<int> point_;
120  
121      vector<RealType> vdwScale_;
122      vector<RealType> electrostaticScale_;

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