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root/OpenMD/branches/development/src/nonbonded/InteractionManager.hpp
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Comparing branches/development/src/nonbonded/InteractionManager.hpp (file contents):
Revision 1532 by gezelter, Wed Dec 29 19:59:21 2010 UTC vs.
Revision 1535 by gezelter, Fri Dec 31 18:31:56 2010 UTC

# Line 44 | Line 44
44  
45   #include "brains/SimInfo.hpp"
46   #include "types/AtomType.hpp"
47 – #include "UseTheForce/ForceField.hpp"
47   #include "nonbonded/LJ.hpp"
48   #include "nonbonded/GB.hpp"
49   #include "nonbonded/Sticky.hpp"
# Line 58 | Line 57 | namespace OpenMD {
57   using namespace std;
58  
59   namespace OpenMD {
60 +  enum CutoffMethod {
61 +    HARD,
62 +    SWITCHED,
63 +    SHIFTED_POTENTIAL,
64 +    SHIFTED_FORCE
65 +  };
66 +
67    /**
68     * @class InteractionManager InteractionManager is responsible for
69     * keeping track of the non-bonded interactions (C++) and providing
# Line 67 | Line 73 | namespace OpenMD {
73  
74    public:
75      static InteractionManager* Instance();
76 <    static void setForceField(ForceField *ff) {forceField_ = ff;}
77 <    static void setCutoffRadius(RealType rcut) {rCut_ = rcut;}
72 <    static void setSwitchingRadius(RealType rsw) {rSwitch_ = rsw;}
73 <    static void setCutoffMethod(CutoffMethod cm) {cutoffMethod_ = cm;}
76 >    static void setSimInfo(SimInfo* info) {info_ = info;}
77 >    static void initialize();
78  
79      // Fortran support routines
80  
# Line 92 | Line 96 | namespace OpenMD {
96      InteractionManager& operator=(InteractionManager const&) {};
97      static InteractionManager* _instance;
98  
95 –    static void initialize();
99      static bool initialized_;
100  
101 <    static ForceField* forceField_;
101 >    static void setupCutoffs();
102 >    static void setupSwitching();
103 >    static void setupNeighborlists();
104 >
105 >    static SimInfo* info_;
106      static LJ* lj_;
107      static GB* gb_;
108      static Sticky* sticky_;
# Line 106 | Line 113 | namespace OpenMD {
113      static MAW* maw_;
114      static SwitchingFunction* switcher_;
115  
116 <    static RealType rCut_;
117 <    static RealType rSwitch_;
118 <    static CutoffMethod cutoffMethod_;
116 >    static RealType rCut_;            /**< cutoff radius for non-bonded interactions */
117 >    static RealType rSwitch_;         /**< inner radius of switching function */
118 >    static CutoffMethod cutoffMethod_;/**< Cutoff Method for most non-bonded interactions */
119 >    static SwitchingFunctionType sft_;/**< Type of switching function in use */
120 >    static RealType listRadius_;      /**< Verlet neighbor list radius */
121 >    static RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
122  
123      static RealType vdwScale_[4];
124      static RealType electrostaticScale_[4];

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