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root/OpenMD/trunk/src/brains/SimInfo.hpp
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Comparing trunk/src/brains/SimInfo.hpp (file contents):
Revision 384 by tim, Tue Mar 1 19:11:47 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 323 | 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          /**
337           * Sets GlobalGroupMembership
# Line 400 | Line 408 | class SimInfo {
408          void removeExcludePairs(Molecule* mol);
409  
410  
403 –        SelectionManager* getSelectionManager() {
404 –            return selectMan_;
405 –        }
406 –
411          /** Returns the unique atom types of local processor in an array */
412          std::set<AtomType*> getUniqueAtomTypes();
413          
# Line 436 | Line 440 | class SimInfo {
440           */
441          void addMoleculeStamp(MoleculeStamp* molStamp, int nmol);
442  
443 +        MakeStamps* stamps_;
444          ForceField* forceField_;      
445          Globals* simParams_;
446  
# Line 498 | 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  
507 –        SelectionManager* selectMan_;
513   #ifdef IS_MPI
514      //in Parallel version, we need MolToProc
515      public:

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