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root/group/branches/new_design/OOPSE-3.0/src/brains/SimInfo.hpp
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Comparing branches/new_design/OOPSE-3.0/src/brains/SimInfo.hpp (file contents):
Revision 1737 by tim, Fri Nov 12 17:40:03 2004 UTC vs.
Revision 1738 by tim, Sat Nov 13 05:08:12 2004 UTC

# Line 57 | Line 57 | class SimInfo {
57   */
58   class SimInfo {
59      public:
60 <        typedef MoleculeIterator MoleculeIterator;
60 >        typedef std::map<int, Molecule*>::iterator  MoleculeIterator;
61  
62          /**
63           * Constructor of SimInfo
# Line 66 | Line 66 | class SimInfo {
66           * @param ff pointer of a concrete ForceField instance
67           * @param globals
68           * @note
69 –         * <p>
70 –         * The major change of SimInfo
71 –         * </p>
69           */
70          SimInfo(const std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* globals);
71          virtual ~SimInfo();
# Line 262 | Line 259 | class SimInfo {
259  
260          double getRcut() {
261              return rcut_;
265 –        }
266 –        
267 –        void setRcut(double rcut) {
268 –            rcut_ = rcut;
262          }
263  
264          double getRsw() {
265              return rsw_;
266          }
274 –        void setRsw(double rsw) {
275 –            rsw_ = rsw;
276 –        }
267          
268          std::string getFinalConfigFileName() {
269              return finalConfigFileName_;
# Line 283 | Line 273 | class SimInfo {
273              finalConfigFileName_ = fileName;
274          }
275  
286 –
276          std::string getDumpFileName() {
277              return dumpFileName_;
278          }
# Line 315 | Line 304 | class SimInfo {
304          int* getGlobalMolMembershipPointer() {
305              return globalMolMembership_[0];
306          }
307 +
308 +
309 +        bool isFortranInitialized() {
310 +            return fortranInitialized_;
311 +        }
312          
313          //below functions are just forward functions
314          //To compose or to inherit is always a hot debate. In general, is-a relation need subclassing, in the
# Line 373 | Line 367 | class SimInfo {
367           */
368          void setupFortranSim();
369  
370 +        /** Figure out the radius of cutoff, radius of switching function and pass them to fortran */
371 +        void setupCutoff();
372 +
373          /** Calculates the number of degress of freedom in the whole system */
374          void calcNdf();
375          void calcNdfRaw();
# Line 451 | Line 448 | class SimInfo {
448  
449          double rcut_;       /**< cutoff radius*/
450          double rsw_;        /**< radius of switching function*/
451 +
452 +        bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */
453          
454   #ifdef IS_MPI
455      //in Parallel version, we need MolToProc

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