[ViewVC] Diff of: OpenMD/trunk/src/flucq/FluctuatingChargePropagator.hpp

Comparing:
branches/development/src/flucq/FluctuatingChargePropagator.hpp (file contents), Revision 1739 by gezelter, Tue Jun 5 17:58:55 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 45 \| Line 45
45
46		#include "brains/SimInfo.hpp"
47		#include "brains/ForceManager.hpp"
48	+	#include "brains/Thermo.hpp"
49		#include "flucq/FluctuatingChargeConstraints.hpp"
50
51		namespace OpenMD {
#	Line 55 \| Line 56 \| namespace OpenMD {
56		*/
57		class FluctuatingChargePropagator {
58		public:
59	<	FluctuatingChargePropagator(SimInfo* info, ForceManager* forceMan);
60	<	virtual ~FluctuatingChargePropagator(){ }
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_;
#	Line 69 \| Line 71 \| namespace OpenMD {
71		SimInfo* info_;
72		ForceManager* forceMan_;
73		bool hasFlucQ_;
74	+	bool initialized_;
75
76		};
77		}

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