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Comparing branches/development/src/brains/SimInfo.hpp (file contents):
Revision 1569 by gezelter, Thu May 26 13:55:04 2011 UTC vs.
Revision 1725 by gezelter, Sat May 26 18:13:43 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   /**
# Line 59 | Line 60
60   #include "math/Vector3.hpp"
61   #include "math/SquareMatrix3.hpp"
62   #include "types/MoleculeStamp.hpp"
63 < #include "UseTheForce/ForceField.hpp"
63 > #include "brains/ForceField.hpp"
64   #include "utils/PropertyMap.hpp"
65   #include "utils/LocalIndexManager.hpp"
66   #include "nonbonded/SwitchingFunction.hpp"
# Line 166 | Line 167 | namespace OpenMD{
167        return nAtoms_;
168      }
169  
170 +    /** Returns the number of effective cutoff groups on local processor */
171 +    unsigned int getNLocalCutoffGroups();
172 +
173      /** Returns the number of local bonds */        
174      unsigned int getNBonds(){
175        return nBonds_;
# Line 218 | 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 513 | 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 520 | 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 534 | 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 542 | 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_;}
# Line 598 | Line 611 | namespace OpenMD{
611      vector<RealType> massFactors_;
612    public:
613      vector<RealType> getMassFactors() { return massFactors_; }
601 –  private:
614  
615 +    PairList* getExcludedInteractions() { return &excludedInteractions_; }
616 +    PairList* getOneTwoInteractions() { return &oneTwoInteractions_; }
617 +    PairList* getOneThreeInteractions() { return &oneThreeInteractions_; }
618 +    PairList* getOneFourInteractions() { return &oneFourInteractions_; }
619 +
620 +  private:
621                
622      /// lists to handle atoms needing special treatment in the non-bonded interactions
623      PairList excludedInteractions_;  /**< atoms excluded from interacting with each other */

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