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Comparing branches/development/src/brains/ForceManager.hpp (file contents):
Revision 1787 by gezelter, Wed Aug 29 18:13:11 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 44 | Line 44
44   * @file ForceManager.hpp
45   * @author tlin
46   * @date 11/09/2004
47 – * @time 10:36am
47   * @version 1.0
48   */
49  
# Line 86 | Line 85 | namespace OpenMD {
85      bool doParticlePot_;
86      bool doElectricField_;
87      bool doHeatFlux_;
88 +    bool doLongRangeCorrections_;
89  
90      virtual void setupCutoffs();
91      virtual void preCalculation();        
# Line 105 | Line 105 | namespace OpenMD {
105      CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
106      CutoffPolicy cutoffPolicy_;/**< Cutoff Policy for non-bonded interactions */
107  
108 +    set<AtomType*> atomTypes_;
109 +    vector<pair<AtomType*, AtomType*> > interactions_;
110      map<Bend*, BendDataSet> bendDataSets;
111      map<Torsion*, TorsionDataSet> torsionDataSets;
112      map<Inversion*, InversionDataSet> inversionDataSets;

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