[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/SimInfo.hpp

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 1157 by tim, Tue May 11 20:33:41 2004 UTC vs.
Revision 1180 by chrisfen, Thu May 20 20:24:07 2004 UTC

#	Line 13 \| Line 13
13		#include "AbstractClasses.hpp"
14		#include "MakeStamps.hpp"
15		#include "SimState.hpp"
16	+	#include "Restraints.hpp"
17
18		#define __C
19		#include "fSimulation.h"
#	Line 20 \| Line 21 \| double roundMe( double x );
21		#include "GenericData.hpp"
22		//#include "Minimizer.hpp"
23		//#include "OOPSEMinimizer.hpp"
24	+
25	+
26		double roundMe( double x );
27		class OOPSEMinimizer;
28		class SimInfo{
#	Line 116 \| Line 119 \| class SimInfo{ (public)
119		BaseIntegrator *the_integrator; // the integrator of the simulation
120
121		OOPSEMinimizer* the_minimizer; // the energy minimizer
122	+	Restraints* restraint;
123		bool has_minimizer;
124
125		char finalName[300]; // the name of the eor file to be written
126		char sampleName[300]; // the name of the dump file to be written
127		char statusName[300]; // the name of the stat file to be written
128	+	char rawPotName[300]; // the name of the raw file to be written
129
130		int seed; //seed for random number generator
131
132	+	bool useThermInt;
133	+	double thermIntLambda;
134	+	double thermIntK;
135
136	+	double vRaw;
137	+	double vHarm;
138	+
139	+
140		vector<double> mfact;
141		int ngroup;
142		vector<int> groupList;

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