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root/OpenMD/trunk/src/brains/SimInfo.hpp
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Comparing trunk/src/brains/SimInfo.hpp (file contents):
Revision 1103 by chuckv, Fri Dec 29 20:21:53 2006 UTC vs.
Revision 1241 by gezelter, Fri Apr 25 15:14:47 2008 UTC

# Line 386 | Line 386 | namespace oopse{
386          
387      bool getCalcBoxDipole() {
388        return calcBoxDipole_;
389 +    }
390 +
391 +    bool getUseAtomicVirial() {
392 +      return useAtomicVirial_;
393      }
394  
395      //below functions are just forward functions
# Line 554 | Line 558 | namespace oopse{
558      RealType rsw_;        /**< radius of switching function*/
559      RealType rlist_;      /**< neighbor list radius */
560  
561 <    bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */
561 >    bool ljsp_; /**< use shifted potential for LJ*/
562 >    bool ljsf_; /**< use shifted force for LJ*/
563  
564 <    bool calcBoxDipole_; /**< flag to indicate whether or not we calculate the simulation box dipole moment */
564 >    bool fortranInitialized_; /**< flag indicate whether fortran side
565 >                                 is initialized */
566 >    
567 >    bool calcBoxDipole_; /**< flag to indicate whether or not we calculate
568 >                            the simulation box dipole moment */
569 >    
570 >    bool useAtomicVirial_; /**< flag to indicate whether or not we use
571 >                              Atomic Virials to calculate the pressure */
572  
573      public:
574       /**
# Line 577 | Line 589 | namespace oopse{
589    //private:
590      //std::vector<StuntDouble*> sdByGlobalIndex_;
591      
580 – #ifdef IS_MPI
592      //in Parallel version, we need MolToProc
593    public:
594                  
# Line 598 | Line 609 | namespace oopse{
609      void setMolToProcMap(const std::vector<int>& molToProcMap) {
610        molToProcMap_ = molToProcMap;
611      }
601 –
602 –    
612          
613    private:
614  
615      void setupFortranParallel();
616          
617      /**
618 <     * The size of molToProcMap_ is equal to total number of molecules in the system.
619 <     *  It maps a molecule to the processor on which it resides. it is filled by SimCreator once and only
620 <     * once.
618 >     * The size of molToProcMap_ is equal to total number of molecules
619 >     * in the system.  It maps a molecule to the processor on which it
620 >     * resides. it is filled by SimCreator once and only once.
621       */        
622      std::vector<int> molToProcMap_;
623  
615 – #endif
624  
625    };
626  

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