[ViewVC] Diff of: OpenMD/branches/development/src/brains/ForceManager.hpp

Comparing branches/development/src/brains/ForceManager.hpp (file contents):
Revision 1849 by gezelter, Wed Feb 20 13:52:51 2013 UTC vs.
Revision 1868 by gezelter, Tue Apr 30 15:56:54 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 57 \| Line 57
57		#include "nonbonded/InteractionManager.hpp"
58		#include "perturbations/Perturbation.hpp"
59		#include "parallel/ForceDecomposition.hpp"
60	+	#include "brains/Thermo.hpp"
61
62		#define PREPAIR_LOOP 0
63		#define PAIR_LOOP 1
#	Line 76 \| Line 77 \| namespace OpenMD {
77
78		public:
79		ForceManager(SimInfo * info);
80	<	virtual ~ForceManager() {}
80	>	virtual ~ForceManager();
81		virtual void calcForces();
82		void initialize();
83
#	Line 86 \| Line 87 \| namespace OpenMD {
87		bool doElectricField_;
88		bool doHeatFlux_;
89		bool doLongRangeCorrections_;
90	+	bool usePeriodicBoundaryConditions_;
91
92		virtual void setupCutoffs();
93		virtual void preCalculation();
#	Line 98 \| Line 100 \| namespace OpenMD {
100		InteractionManager* interactionMan_;
101		ForceDecomposition* fDecomp_;
102		SwitchingFunction* switcher_;
103	+	Thermo* thermo;
104
105		SwitchingFunctionType sft_;/*< Type of switching function in use /
106		RealType rCut_; /*< cutoff radius for non-bonded interactions /

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