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root/OpenMD/trunk/src/brains/ForceManager.hpp
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Comparing trunk/src/brains/ForceManager.hpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1993 by gezelter, Tue Apr 29 17:32:31 2014 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 58 | Line 57
57   #include "nonbonded/InteractionManager.hpp"
58   #include "perturbations/Perturbation.hpp"
59   #include "parallel/ForceDecomposition.hpp"
60 + #include "brains/Thermo.hpp"
61  
62   #define PREPAIR_LOOP 0
63   #define PAIR_LOOP 1
# Line 77 | Line 77 | namespace OpenMD {
77  
78    public:
79      ForceManager(SimInfo * info);                          
80 <    virtual ~ForceManager() {}
80 >    virtual ~ForceManager();
81      virtual void calcForces();
82      void initialize();
83  
84    protected:
85      bool initialized_;
86      bool doParticlePot_;
87 +    bool doElectricField_;
88 +    bool doSitePotential_;
89      bool doHeatFlux_;
90 +    bool doLongRangeCorrections_;
91 +    bool usePeriodicBoundaryConditions_;
92  
93      virtual void setupCutoffs();
94      virtual void preCalculation();        
# Line 97 | Line 101 | namespace OpenMD {
101      InteractionManager* interactionMan_;
102      ForceDecomposition* fDecomp_;
103      SwitchingFunction* switcher_;
104 +    Thermo* thermo;
105  
106      SwitchingFunctionType sft_;/**< Type of switching function in use */
107      RealType rCut_;            /**< cutoff radius for non-bonded interactions */
# Line 104 | Line 109 | namespace OpenMD {
109      CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
110      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  
119      vector<RealType> vdwScale_;
120      vector<RealType> electrostaticScale_;

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