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Comparing trunk/src/brains/SimInfo.hpp (file contents):
Revision 1129 by chrisfen, Fri Apr 20 18:15:48 2007 UTC vs.
Revision 1277 by gezelter, Mon Jul 14 12:35:58 2008 UTC

# Line 77 | Line 77 | namespace oopse{
77    /**
78     * @class SimInfo SimInfo.hpp "brains/SimInfo.hpp"
79     * @brief One of the heavy weight classes of OOPSE, SimInfo maintains a list of molecules.
80 <   * The Molecule class maintains all of the concrete objects
81 <   * (atoms, bond, bend, torsions, rigid bodies, cutoff groups, constrains).
82 <   * In both the  single and parallel versions,  atoms and
83 <   * rigid bodies have both global and local indices.  The local index is
84 <   * not relevant to molecules or cutoff groups.
85 <   */
80 >    * The Molecule class maintains all of the concrete objects
81 >    * (atoms, bond, bend, torsions, inversions, rigid bodies, cutoff groups,
82 >    * constraints). In both the single and parallel versions, atoms and
83 >    * rigid bodies have both global and local indices.  The local index is
84 >    * not relevant to molecules or cutoff groups.
85 >    */
86    class SimInfo {
87    public:
88      typedef std::map<int, Molecule*>::iterator  MoleculeIterator;
# Line 171 | Line 171 | namespace oopse{
171        return nTorsions_;
172      }
173  
174 +    /** Returns the number of local torsions */        
175 +    unsigned int getNInversions() {
176 +      return nInversions_;
177 +    }
178      /** Returns the number of local rigid bodies */        
179      unsigned int getNRigidBodies() {
180        return nRigidBodies_;
# Line 523 | Line 527 | namespace oopse{
527      std::vector<MoleculeStamp*> moleculeStamps_;      /**< molecule stamps array */        
528          
529      //number of local objects
530 <    int nAtoms_;                        /**< number of atoms in local processor */
531 <    int nBonds_;                        /**< number of bonds in local processor */
532 <    int nBends_;                        /**< number of bends in local processor */
533 <    int nTorsions_;                    /**< number of torsions in local processor */
534 <    int nRigidBodies_;              /**< number of rigid bodies in local processor */
535 <    int nIntegrableObjects_;    /**< number of integrable objects in local processor */
536 <    int nCutoffGroups_;             /**< number of cutoff groups in local processor */
537 <    int nConstraints_;              /**< number of constraints in local processors */
530 >    int nAtoms_;              /**< number of atoms in local processor */
531 >    int nBonds_;              /**< number of bonds in local processor */
532 >    int nBends_;              /**< number of bends in local processor */
533 >    int nTorsions_;           /**< number of torsions in local processor */
534 >    int nInversions_;         /**< number of inversions in local processor */
535 >    int nRigidBodies_;        /**< number of rigid bodies in local processor */
536 >    int nIntegrableObjects_;  /**< number of integrable objects in local processor */
537 >    int nCutoffGroups_;       /**< number of cutoff groups in local processor */
538 >    int nConstraints_;        /**< number of constraints in local processors */
539  
540      simtype fInfo_; /**< A dual struct shared by c++/fortran which indicates the atom types in simulation*/
541      Exclude exclude_;      
# Line 589 | Line 594 | namespace oopse{
594    //private:
595      //std::vector<StuntDouble*> sdByGlobalIndex_;
596      
592 – #ifdef IS_MPI
597      //in Parallel version, we need MolToProc
598    public:
599                  
# Line 610 | Line 614 | namespace oopse{
614      void setMolToProcMap(const std::vector<int>& molToProcMap) {
615        molToProcMap_ = molToProcMap;
616      }
613 –
614 –    
617          
618    private:
619  
620      void setupFortranParallel();
621          
622      /**
623 <     * The size of molToProcMap_ is equal to total number of molecules in the system.
624 <     *  It maps a molecule to the processor on which it resides. it is filled by SimCreator once and only
625 <     * once.
623 >     * The size of molToProcMap_ is equal to total number of molecules
624 >     * in the system.  It maps a molecule to the processor on which it
625 >     * resides. it is filled by SimCreator once and only once.
626       */        
627      std::vector<int> molToProcMap_;
628  
627 – #endif
629  
630    };
631  

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