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root/OpenMD/trunk/src/flucq/FluctuatingChargeConstraints.hpp
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Comparing trunk/src/flucq/FluctuatingChargeConstraints.hpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1908 by gezelter, Fri Jul 19 21:25:45 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
# Line 50 | Line 50 | namespace OpenMD {
50    class FluctuatingChargeConstraints {
51    public:
52      FluctuatingChargeConstraints(SimInfo* info);
53 <    ~FluctuatingChargeConstraints(){}
53 >    void setConstrainRegions(bool cr);
54      void applyConstraints();
55  
56    protected:
57      SimInfo* info_;
58      bool hasFlucQ_;
59 +    bool constrainRegions_;
60 +    std::vector<int> regionKeys_;
61 +    std::vector<RealType> regionForce_;
62 +    std::vector<int> regionCharges_;
63    };
64   }
65   #endif

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