GlobalMasterEasy.h

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00001 
00007 /*
00008    Forwards atoms to master node for force evaluation.
00009 */
00010 
00011 #ifndef GLOBALMASTEREASY_H
00012 #define GLOBALMASTEREASY_H
00013 
00014 #include "NamdTypes.h"
00015 
00016 class Molecule;
00017 class SubmitReduction;
00018 
00019 class GlobalMasterEasy : public GlobalMaster {
00020 protected:
00021   GlobalMasterEasy(const char *the_config_name);
00022   virtual ~GlobalMasterEasy();
00023 
00024   int getAtomID(const char *segid, int resid, const char *aname);
00025   int getNumAtoms(const char* segid, int resid); // 0 on error
00026   int getAtomID(const char *segid, int resid, int index);
00027   double getMass(int atomid);
00028   int requestAtom(int atomid);
00029   int getPosition(int atomid, Position &position);
00030   int addForce(int atomid, Force force);
00031   void addEnergy(BigReal);
00032 
00033   virtual void easy_init(const char *);
00034   virtual void easy_calc(void);
00035 
00036   char *config;
00037 private:
00038 
00039   void initialize();
00040   virtual void calculate();
00041 
00042   Molecule *molecule;
00043   SubmitReduction *reduction;
00044 
00045   char *configName;
00046   BigReal energy;
00047 
00048 };
00049 
00050 #endif

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