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root/OpenMD/trunk/src/brains/SimInfo.hpp
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Comparing trunk/src/brains/SimInfo.hpp (file contents):
Revision 316 by tim, Fri Feb 11 22:41:02 2005 UTC vs.
Revision 490 by tim, Wed Apr 13 18:41:17 2005 UTC

# Line 94 | Line 94 | class SimInfo {
94           * @param simParams
95           * @note
96           */
97 <        SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams);
97 >        SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams);
98          virtual ~SimInfo();
99  
100          /**
# Line 256 | Line 256 | class SimInfo {
256          /** Returns the center of the mass of the whole system.*/
257          Vector3d getCom();
258  
259 –        /** Returns the seed (used for random number generator) */
260 –        int getSeed() {
261 –            return seed_;
262 –        }
263 –
264 –        /** Sets the seed*/
265 –        void setSeed(int seed) {
266 –            seed_ = seed;
267 –        }
268 –
259          /** main driver function to interact with fortran during the initialization and molecule migration */
260          void update();
261  
# Line 333 | Line 323 | class SimInfo {
323          
324          void setStatFileName(const std::string& fileName) {
325              statFileName_ = fileName;
326 +        }
327 +        
328 +        std::string getRestFileName() {
329 +          return restFileName_;
330 +        }
331 +        
332 +        void setRestFileName(const std::string& fileName) {
333 +          restFileName_ = fileName;
334          }
335  
336          /**
# Line 410 | Line 408 | class SimInfo {
408          void removeExcludePairs(Molecule* mol);
409  
410  
411 <        SelectionManager* getSelectionManager() {
412 <            return selectMan_;
415 <        }
411 >        /** Returns the unique atom types of local processor in an array */
412 >        std::set<AtomType*> getUniqueAtomTypes();
413          
414          friend std::ostream& operator <<(std::ostream& o, SimInfo& info);
415 +
416 +        void getCutoff(double& rcut, double& rsw);
417          
418      private:
419  
421 –        
422 –        /** Returns the unique atom types of local processor in an array */
423 –        std::set<AtomType*> getUniqueAtomTypes();
424 –
420          /** fill up the simtype struct*/
421          void setupSimType();
422  
# Line 445 | Line 440 | class SimInfo {
440           */
441          void addMoleculeStamp(MoleculeStamp* molStamp, int nmol);
442  
443 +        MakeStamps* stamps_;
444          ForceField* forceField_;      
445          Globals* simParams_;
446  
# Line 495 | Line 491 | class SimInfo {
491          PropertyMap properties_;                  /**< Generic Property */
492          SnapshotManager* sman_;               /**< SnapshotManager */
493  
498 –        int seed_; /**< seed for random number generator */
499 –
494          /**
495           * The reason to have a local index manager is that when molecule is migrating to other processors,
496           * the atoms and the rigid-bodies will release their local indices to LocalIndexManager. Combining the
# Line 509 | Line 503 | class SimInfo {
503          std::string finalConfigFileName_;
504          std::string dumpFileName_;
505          std::string statFileName_;
506 <
506 >        std::string restFileName_;
507 >        
508          double rcut_;       /**< cutoff radius*/
509          double rsw_;        /**< radius of switching function*/
510  
511          bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */
512  
518 –        SelectionManager* selectMan_;
513   #ifdef IS_MPI
514      //in Parallel version, we need MolToProc
515      public:

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