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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 1561 by gezelter, Wed May 11 19:04:40 2011 UTC

#	Line 55 | Line 55
55		#include "selection/SelectionManager.hpp"
56		#include <iostream>
57
58	+	using namespace std;
59		namespace OpenMD {
60
61		/**
#	Line 76 | Line 77 | namespace OpenMD {
77		exchangeTime_ = exchangeTime;
78		}
79		void set_RNEMD_nBins(int nbins) { nBins_ = nbins; }
80	<	RealType get_RNEMD_exchange_total() { return exchangeSum_; }
80	>	void set_RNEMD_logWidth(int logWidth) { rnemdLogWidth_ = logWidth; }
81		void set_RNEMD_exchange_total(RealType et) { exchangeSum_ = et; }
82		void set_RNEMD_target_flux(RealType targetFlux) {targetFlux_ = targetFlux;}
83	+	RealType get_RNEMD_exchange_total() { return exchangeSum_; }
84
85		private:
86
#	Line 96 | Line 98 | namespace OpenMD {
98
99		SimInfo* info_;
100		RandNumGen* randNumGen_;
101	<	std::map<std::string, RNEMDTypeEnum> stringToEnumMap_;
101	>	map<string, RNEMDTypeEnum> stringToEnumMap_;
102		RNEMDTypeEnum rnemdType_;
103	<	std::string rnemdObjectSelection_;
103	>	string rnemdObjectSelection_;
104		SelectionEvaluator evaluator_;
105		SelectionManager seleMan_;
106		bool usePeriodicBoundaryConditions_;
107	+	bool output3DTemp_;
108		int nBins_;
109		int midBin_;
110		int rnemdLogWidth_;
111	+	RealType zShift_;
112		RealType exchangeTime_;
113		RealType targetFlux_;
114		RealType exchangeSum_;
115		int failTrialCount_;
116		int failRootCount_;
117	<	std::ofstream rnemdLog_;
117	>	ofstream rnemdLog_;
118		// keeps track of what's being averaged
119	<	std::vector<RealType> valueHist_;
120	<	std::vector<int> valueCount_;
119	>	vector<RealType> valueHist_;
120	>	vector<int> valueCount_, xyzTempCount_;
121		// keeps track of the number of degrees of freedom being averaged
122	<	std::vector<RealType> xTempHist_, yTempHist_, zTempHist_;
123	<	std::ofstream xTempLog_, yTempLog_, zTempLog_;
122	>	vector<RealType> xTempHist_, yTempHist_, zTempHist_;
123	>	ofstream xTempLog_, yTempLog_, zTempLog_;
124		};
125
126		}

Comparing trunk/src/integrators/RNEMD.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1561 by gezelter, Wed May 11 19:04:40 2011 UTC

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

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