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root/OpenMD/trunk/src/integrators/RNEMD.hpp

Comparing trunk/src/integrators/RNEMD.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1560 by skuang, Wed May 11 17:55:32 2011 UTC

#	Line 76 | Line 76 | namespace OpenMD {
76		exchangeTime_ = exchangeTime;
77		}
78		void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
79	<	RealType get_RNEMD_exchange_total() { return exchangeSum_; }
79	>	void set_RNEMD_logWidth(int logWidth) { rnemdLogWidth_ = logWidth; }
80		void set_RNEMD_exchange_total(RealType et) { exchangeSum_ = et; }
81		void set_RNEMD_target_flux(RealType targetFlux) {targetFlux_ = targetFlux;}
82	+	RealType get_RNEMD_exchange_total() { return exchangeSum_; }
83
84		private:
85
#	Line 102 | Line 103 | namespace OpenMD {
103		SelectionEvaluator evaluator_;
104		SelectionManager seleMan_;
105		bool usePeriodicBoundaryConditions_;
106	+	bool output3DTemp_;
107		int nBins_;
108		int midBin_;
109		int rnemdLogWidth_;
110	+	RealType zShift_;
111		RealType exchangeTime_;
112		RealType targetFlux_;
113		RealType exchangeSum_;
#	Line 113 | Line 116 | namespace OpenMD {
116		std::ofstream rnemdLog_;
117		// keeps track of what's being averaged
118		std::vector<RealType> valueHist_;
119	<	std::vector<int> valueCount_;
119	>	std::vector<int> valueCount_, xyzTempCount_;
120		// keeps track of the number of degrees of freedom being averaged
121		std::vector<RealType> xTempHist_, yTempHist_, zTempHist_;
122		std::ofstream xTempLog_, yTempLog_, zTempLog_;

Comparing trunk/src/integrators/RNEMD.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1560 by skuang, Wed May 11 17:55:32 2011 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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