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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 doNonbonded;
00022   int doFullElectrostatics;
00023   int doMolly;
00024   // BEGIN LA
00025   int doLoweAndersen;
00026   // END LA
00027   int doGBIS;// gbis
00028   int submitLoadStats;
00029   int maxForceUsed;             // may ignore slower force classes
00030   int maxForceMerged;           // add this and faster to normal
00031 
00032   int usePairlists;
00033   int savePairlists;
00034   BigReal pairlistTolerance;
00035   BigReal maxAtomMovement;
00036   BigReal maxGroupRadius;
00037 
00038   Lattice lattice;              // rather than shipping around separately
00039 
00040   inline Flags& operator= (const Flags &flags) 
00041     {
00042       CmiMemcpy (this, &flags, sizeof(Flags));
00043       return *this;
00044     }
00045 
00046 };
00047 
00048 class Results
00049 {
00050 public:
00051   enum { normal=0, nbond=1, slow=2, amdf=3, maxNumForces=4 };
00052 //  enum { normal=0, nbond=1, slow=2, maxNumForces=3 };
00053   Force *f[maxNumForces];
00054 };
00055 
00056 #endif
00057 

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