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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 1714 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

# Line 222 | Line 222 | namespace OpenMD{
222       * @param i the iterator of molecule array
223       */
224      Molecule* nextMolecule(MoleculeIterator& i);
225 +
226 +    /** Returns the total number of fluctuating charges that are present */
227 +    int getNFluctuatingCharges() {
228 +      return nGlobalFluctuatingCharges_;
229 +    }
230  
231      /** Returns the number of degrees of freedom */
232      int getNdf() {
# Line 517 | Line 522 | namespace OpenMD{
522      int nIntegrableObjects_;  /**< number of integrable objects in local processor */
523      int nCutoffGroups_;       /**< number of cutoff groups in local processor */
524      int nConstraints_;        /**< number of constraints in local processors */
525 +    int nFluctuatingCharges_; /**< number of fluctuating charges in local processor */
526          
527      /// Counts of global objects
528      int nGlobalMols_;              /**< number of molecules in the system (GLOBAL) */
# Line 524 | Line 530 | namespace OpenMD{
530      int nGlobalCutoffGroups_;      /**< number of cutoff groups in this system (GLOBAL) */
531      int nGlobalIntegrableObjects_; /**< number of integrable objects in this system */
532      int nGlobalRigidBodies_;       /**< number of rigid bodies in this system (GLOBAL) */
533 +    int nGlobalFluctuatingCharges_;/**< number of fluctuating charges in this system (GLOBAL) */
534 +    
535        
536      /// Degress of freedom
537      int ndf_;          /**< number of degress of freedom (excludes constraints) (LOCAL) */
# Line 538 | Line 546 | namespace OpenMD{
546      bool usesDirectionalAtoms_;   /**< are there atoms with position AND orientation? */
547      bool usesMetallicAtoms_;      /**< are there transition metal atoms? */
548      bool usesElectrostaticAtoms_; /**< are there electrostatic atoms? */
549 +    bool usesFluctuatingCharges_; /**< are there fluctuating charges? */
550      bool usesAtomicVirial_;       /**< are we computing atomic virials? */
551      bool requiresPrepair_;        /**< does this simulation require a pre-pair loop? */
552      bool requiresSkipCorrection_; /**< does this simulation require a skip-correction? */
# Line 546 | Line 555 | namespace OpenMD{
555    public:
556      bool usesElectrostaticAtoms() { return usesElectrostaticAtoms_; }
557      bool usesDirectionalAtoms() { return usesDirectionalAtoms_; }
558 <    bool usesMetallicAtoms() { return usesMetallicAtoms_; }
558 >    bool usesFluctuatingCharges() { return usesFluctuatingCharges_; }
559      bool usesAtomicVirial() { return usesAtomicVirial_; }
560      bool requiresPrepair() { return requiresPrepair_; }
561      bool requiresSkipCorrection() { return requiresSkipCorrection_;}

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