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Comparing branches/new_design/OOPSE-2.0/src/brains/SimInfo.hpp (file contents):
Revision 1840 by tim, Thu Dec 2 16:04:19 2004 UTC vs.
Revision 1841 by tim, Fri Dec 3 17:59:45 2004 UTC

# Line 75 | Line 75 | class SimInfo {
75           * @param molStampPairs MoleculeStamp Array. The first element of the pair is molecule stamp, the
76           * second element is the total number of molecules with the same molecule stamp in the system
77           * @param ff pointer of a concrete ForceField instance
78 <         * @param globals
78 >         * @param simParams
79           * @note
80           */
81 <        SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* globals);
81 >        SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs, ForceField* ff, Globals* simParams);
82          virtual ~SimInfo();
83  
84          /**
# Line 116 | Line 116 | class SimInfo {
116          int getNGlobalIntegrableObjects() {
117              return nGlobalIntegrableObjects_;
118          }
119 +
120 +        /**
121 +         * Returns the total number of integrable objects (total number of rigid bodies plus the total number
122 +         * of atoms which do not belong to the rigid bodies) in the system
123 +         */
124 +        int getNGlobalRigidBodies() {
125 +            return nGlobalRigidBodies_;
126 +        }
127          
128          /**
129           * Returns the number of local molecules.
# Line 221 | Line 229 | class SimInfo {
229              return forceField_;
230          }
231  
232 <        Globals* getGlobals() {
233 <            return globals_;
232 >        Globals* getSimParams() {
233 >            return simParams_;
234          }
235  
236          /** Returns the velocity of center of mass of the whole system.*/
# Line 401 | Line 409 | class SimInfo {
409           */
410          void addMoleculeStamp(MoleculeStamp* molStamp, int nmol);
411  
412 +        ForceField* forceField_;      
413 +        Globals* simParams_;
414 +
415          std::map<int, Molecule*>  molecules_; /**< Molecule array */
416          
417          //degress of freedom
# Line 414 | Line 425 | class SimInfo {
425          int nGlobalAtoms_;   /**< number of atoms in the system */
426          int nGlobalCutoffGroups_; /**< number of cutoff groups in this system */
427          int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */
428 <
428 >        int nGlobalRigidBodies_; /**< number of rigid bodies in this system */
429          /**
430           * the size of globalGroupMembership_  is nGlobalAtoms. Its index is  global index of an atom, and the
431           * corresponding content is the global index of cutoff group this atom belong to.
# Line 444 | Line 455 | class SimInfo {
455          int nConstraints_;              /**< number of constraints in local processors */
456  
457          simtype fInfo_; /**< A dual struct shared by c++/fortran which indicates the atom types in simulation*/
458 <        Exclude exclude_;
448 <        ForceField* forceField_;            
458 >        Exclude exclude_;      
459          PropertyMap properties_;                  /**< Generic Property */
460          SnapshotManager* sman_;               /**< SnapshotManager */
461 <        Globals* globals_;
461 >
462          int seed_; /**< seed for random number generator */
463  
464          /**

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