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Comparing branches/new_design/OOPSE-4/src/brains/SimInfo.hpp (file contents):
Revision 1735 by tim, Fri Nov 12 17:40:03 2004 UTC vs.
Revision 1739 by tim, Mon Nov 15 18:02:15 2004 UTC

# Line 38 | Line 38
38   #include <utility>
39  
40   #include "brains/fSimulation.h"
41 + #include "brains/SimInfo.hpp"
42   #include "primitives/Molecule.hpp"
43   #include "types/MoleculeStamp.hpp"
44   #include "utils/PropertyMap.hpp"
# Line 57 | Line 58 | class SimInfo {
58   */
59   class SimInfo {
60      public:
61 <        typedef MoleculeIterator MoleculeIterator;
61 >        typedef std::map<int, Molecule*>::iterator  MoleculeIterator;
62  
63          /**
64           * Constructor of SimInfo
# Line 66 | Line 67 | class SimInfo {
67           * @param ff pointer of a concrete ForceField instance
68           * @param globals
69           * @note
69 –         * <p>
70 –         * The major change of SimInfo
71 –         * </p>
70           */
71          SimInfo(const std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* globals);
72          virtual ~SimInfo();
# Line 99 | Line 97 | class SimInfo {
97          /** Returns the total number of cutoff groups in the system. */
98          int getNGlobalCutoffGroups() {
99              return nGlobalCutoffGroups_;
100 +        }
101 +
102 +        /**
103 +         * Returns the total number of integrable objects (total number of rigid bodies plus the total number
104 +         * of atoms which do not belong to the rigid bodies) in the system
105 +         */
106 +        int getNGlobalIntegrableObjects() {
107 +            return nGlobalIntegrableObjects_;
108          }
109          
110          /**
# Line 263 | Line 269 | class SimInfo {
269          double getRcut() {
270              return rcut_;
271          }
266 –        
267 –        void setRcut(double rcut) {
268 –            rcut_ = rcut;
269 –        }
272  
273          double getRsw() {
274              return rsw_;
275          }
274 –        void setRsw(double rsw) {
275 –            rsw_ = rsw;
276 –        }
276          
277          std::string getFinalConfigFileName() {
278              return finalConfigFileName_;
# Line 283 | Line 282 | class SimInfo {
282              finalConfigFileName_ = fileName;
283          }
284  
286 –
285          std::string getDumpFileName() {
286              return dumpFileName_;
287          }
# Line 315 | Line 313 | class SimInfo {
313          int* getGlobalMolMembershipPointer() {
314              return globalMolMembership_[0];
315          }
316 +
317 +
318 +        bool isFortranInitialized() {
319 +            return fortranInitialized_;
320 +        }
321          
322          //below functions are just forward functions
323          //To compose or to inherit is always a hot debate. In general, is-a relation need subclassing, in the
# Line 373 | Line 376 | class SimInfo {
376           */
377          void setupFortranSim();
378  
379 +        /** Figure out the radius of cutoff, radius of switching function and pass them to fortran */
380 +        void setupCutoff();
381 +
382          /** Calculates the number of degress of freedom in the whole system */
383          void calcNdf();
384          void calcNdfRaw();
# Line 399 | Line 405 | class SimInfo {
405          int nGlobalMols_;       /**< number of molecules in the system */
406          int nGlobalAtoms_;   /**< number of atoms in the system */
407          int nGlobalCutoffGroups_; /**< number of cutoff groups in this system */
408 +        int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */
409  
410          /**
411           * the size of globalGroupMembership_  is nGlobalAtoms. Its index is  global index of an atom, and the
# Line 451 | Line 458 | class SimInfo {
458  
459          double rcut_;       /**< cutoff radius*/
460          double rsw_;        /**< radius of switching function*/
461 +
462 +        bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */
463          
464   #ifdef IS_MPI
465      //in Parallel version, we need MolToProc

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