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root/OpenMD/branches/development/src/brains/SimInfo.hpp
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Comparing branches/development/src/brains/SimInfo.hpp (file contents):
Revision 1544 by gezelter, Fri Mar 18 19:31:52 2011 UTC vs.
Revision 1549 by gezelter, Wed Apr 27 18:38:15 2011 UTC

# Line 341 | Line 341 | namespace OpenMD{
341      int getGlobalMolMembership(int id){
342        return globalMolMembership_[id];
343      }
344 +
345 +    /**
346 +     * returns a vector which maps the local atom index on this
347 +     * processor to the global atom index.  With only one processor,
348 +     * these should be identical.
349 +     */
350 +    vector<int> getGlobalAtomIndices();
351 +
352 +    /**
353 +     * returns a vector which maps the local cutoff group index on
354 +     * this processor to the global cutoff group index.  With only one
355 +     * processor, these should be identical.
356 +     */
357 +    vector<int> getGlobalGroupIndices();
358          
359      string getFinalConfigFileName() {
360        return finalConfigFileName_;
# Line 532 | Line 546 | namespace OpenMD{
546      bool usesElectrostaticAtoms() { return usesElectrostaticAtoms_; }
547      bool usesDirectionalAtoms() { return usesDirectionalAtoms_; }
548      bool usesMetallicAtoms() { return usesMetallicAtoms_; }
549 +    bool usesAtomicVirial() { return usesAtomicVirial_; }
550 +    bool requiresPrepair() { return requiresPrepair_; }
551 +    bool requiresSkipCorrection() { return requiresSkipCorrection_;}
552 +    bool requiresSelfCorrection() { return requiresSelfCorrection_;}
553  
554    private:
555      /// Data structures holding primary simulation objects
# Line 557 | Line 575 | namespace OpenMD{
575       * the simulation.  It should be nGlobalAtoms_ in size.
576       */
577      vector<int> globalGroupMembership_;
578 +  public:
579 +    vector<int> getGlobalGroupMembership() { return globalGroupMembership_; }
580 +  private:
581  
582      /**
583       * A vector that maps between the global index of an atom and the
# Line 571 | Line 592 | namespace OpenMD{
592       * index of the AtomType.
593       */
594      vector<int> identArray_;
595 +  public:
596      vector<int> getIdentArray() { return identArray_; }
597 <    
597 >  private:
598                
599      /// lists to handle atoms needing special treatment in the non-bonded interactions
600      PairList excludedInteractions_;  /**< atoms excluded from interacting with each other */

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