[ViewVC] Diff of: OpenMD/trunk/src/constraints/Shake.hpp

Comparing:
branches/development/src/constraints/Shake.hpp (file contents), Revision 1748 by gezelter, Wed Jun 6 19:54:09 2012 UTC vs.
trunk/src/constraints/Shake.hpp (file contents), Revision 1982 by gezelter, Tue Apr 15 12:12:23 2014 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 "constraints/ConstraintPair.hpp"
48	+	#include "io/ConstraintWriter.hpp"
49	+
50		namespace OpenMD {
51
52		class Shake {
53		public:
54		enum ConsStatus{
55	<	consFail = -1, //Constraint Fail
56	<	consSuccess = 0, //constrain the pair by moving two elements
57	<	consAlready = 1}; //current pair is already constrained, do not need to move the elements
55	>	consFail = -1, //Constraint Fail
56	>	consSuccess = 0, //constrain the pair by moving two elements
57	>	consAlready = 1 //current pair is already constrained, do not need to move the elements
58	>	};
59
60		Shake(SimInfo* info);
61		void constraintR();
#	Line 74 \| Line 77 \| namespace OpenMD {
77		RealType consTolerance_;
78		Snapshot* currentSnapshot_;
79		bool doShake_;
80	+	std::string constraintOutputFile_;
81	+	ConstraintWriter* constraintWriter_;
82	+	RealType constraintTime_;
83	+	RealType currConstraintTime_;
84		};
85		}
86		#endif

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