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root/OpenMD/trunk/src/flucq/FluctuatingChargePropagator.hpp
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branches/development/src/integrators/FluctuatingChargePropagator.hpp (file contents), Revision 1716 by gezelter, Wed May 23 01:26:15 2012 UTC vs.
trunk/src/flucq/FluctuatingChargePropagator.hpp (file contents), Revision 1913 by jmichalk, Wed Jul 24 20:00:51 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 43 | Line 43
43   #ifndef INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
44   #define INTEGRATORS_FLUCTUATINGCHARGEPROPAGATOR_HPP
45  
46 – #include "primitives/StuntDouble.hpp"
46   #include "brains/SimInfo.hpp"
47 + #include "brains/ForceManager.hpp"
48 + #include "brains/Thermo.hpp"
49 + #include "flucq/FluctuatingChargeConstraints.hpp"
50  
51   namespace OpenMD {
52  
# Line 54 | Line 56 | namespace OpenMD {
56     */
57    class FluctuatingChargePropagator {
58    public:
59 <    FluctuatingChargePropagator(SimInfo* info) : info_(info), hasFlucQ_(false) {};
60 <    virtual ~FluctuatingChargePropagator(){ }
61 <    virtual void initialize() = 0;
60 <    virtual void moveA() = 0;
59 >    FluctuatingChargePropagator(SimInfo* info);
60 >    virtual ~FluctuatingChargePropagator();
61 >    virtual void initialize();
62      virtual void updateSizes() = 0;
63 +    virtual void moveA() = 0;
64 +    virtual void applyConstraints();
65      virtual void moveB() = 0;
66 +    virtual void setForceManager(ForceManager* forceMan);
67  
68    protected:
69 +    FluctuatingChargeParameters* fqParams_;
70 +    FluctuatingChargeConstraints* fqConstraints_;
71      SimInfo* info_;
72 +    ForceManager* forceMan_;
73      bool hasFlucQ_;
74 <
74 >    bool initialized_;
75 >    
76    };
69 –
77   }
78   #endif

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