GlobalMasterFreeEnergy.h

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00001 
00007 /*
00008    Forwards atoms to master node for force evaluation.
00009 */
00010 
00011 #if !defined(GLOBALMASTERFREEENERGY_H)
00012 #define GLOBALMASTERFREEENERGY_H
00013 
00014 class Molecule;
00015 class SimParameters;
00016 
00017 class GlobalMasterFreeEnergy : public GlobalMaster {
00018  public:
00019   GlobalMasterFreeEnergy();
00020   ~GlobalMasterFreeEnergy();
00021  private:
00022   virtual void calculate();
00023   void user_calculate();
00024 
00025   void initialize();
00026   void user_initialize();
00027   void update();
00028   Molecule *molecule;
00029   SimParameters *simParams;
00030   char *config;
00031  ARestraintManager  m_RestraintManager;
00032   ALambdaManager     m_LambdaManager;
00033 public:
00034   // These all return -1 on error.
00035   int getAtomID(const char *segid, int resid, const char *aname);
00036   int getNumAtoms(const char* segid, int resid); // 0 on error
00037   int getAtomID(const char *segid, int resid, int index);
00038   double getMass(int atomid);
00039   int requestAtom(int atomid);
00040   int getPosition(int atomid, Position &position);
00041   int addForce(int atomid, Force force);
00042 };
00043 
00044 #endif

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