PatchTypes.h

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00001 
00007 #ifndef PATCHTYPES_H
00008 #define PATCHTYPES_H
00009 
00010 #include "NamdTypes.h"
00011 #include "Lattice.h"
00012 
00013 class Flags
00014 {
00015 public:
00016   int step;                     // timestep number reported to user
00017                                 // Same number may appear multiple times!
00018   int sequence;                 // sequence number of compute call
00019                                 // changes by 1 every time!
00020   int doEnergy;
00021   int doVirial;
00022   int doNonbonded;
00023   int doFullElectrostatics;
00024   int doMolly;
00025   // BEGIN LA
00026   int doLoweAndersen;
00027   // END LA
00028   int doGBIS;// gbis
00029   int doLCPO;//LCPO
00030   int submitLoadStats;
00031   int maxForceUsed;             // may ignore slower force classes
00032   int maxForceMerged;           // add this and faster to normal
00033 
00034   int usePairlists;
00035   int savePairlists;
00036   BigReal pairlistTolerance;
00037   BigReal maxAtomMovement;
00038   BigReal maxGroupRadius;
00039 
00040   Lattice lattice;              // rather than shipping around separately
00041 
00042   inline Flags& operator= (const Flags &flags) 
00043     {
00044       CmiMemcpy (this, &flags, sizeof(Flags));
00045       return *this;
00046     }
00047 
00048 };
00049 
00050 class Results
00051 {
00052 public:
00053   enum { normal=0, nbond=1, slow=2, amdf=3,
00054 #ifdef NAMD_CUDA
00055     maxNumForces=4 };
00056 #else
00057     nbond_virial=4, slow_virial=5, maxNumForces=6 };
00058 #endif
00059   Force *f[maxNumForces];
00060 };
00061 
00062 #endif
00063 

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