[ViewVC] Diff of: group/branches/no-template-branch/OOPSE/libmdtools/SimInfo.hpp

Comparing trunk/OOPSE/libmdtools/SimInfo.hpp (file contents):
Revision 457 by gezelter, Fri Apr 4 19:16:11 2003 UTC vs.
Revision 542 by mmeineke, Fri May 30 21:31:48 2003 UTC

#	Line 30 \| Line 30 \| class SimInfo{ (public)
30		unsigned int n_bends; // number of bends
31		unsigned int n_torsions; // number of torsions
32		unsigned int n_oriented; // number of of atoms with orientation
33	+	unsigned int ndf; // number of actual degrees of freedom
34	+	unsigned int ndfRaw; // number of settable degrees of freedom
35
36		unsigned int setTemp; // boolean to set the temperature at each sampleTime
37
#	Line 46 \| Line 48 \| class SimInfo{ (public)
48		// no long range forces.
49
50		int* identArray; // array of unique identifiers for the atoms
51	+	int* molMembershipArray; // map of atom numbers onto molecule numbers
52
53		int n_constraints; // the number of constraints on the system
54
#	Line 81 \| Line 84 \| class SimInfo{ (public)
84
85		char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
86		char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
87	<	Integrator *the_integrator; // the integrator of the simulation
87	>	BaseIntegrator *the_integrator; // the integrator of the simulation
88
89		char finalName[300]; // the name of the eor file to be written
90		char sampleName[300]; // the name of the dump file to be written
#	Line 102 \| Line 105 \| class SimInfo{ (public)
105		setFortranBoxSize = fBox;
106		}
107
108	+	int getNDF();
109	+	int getNDFraw();
110	+
111		void setBox( double newBox[3] );
112		void getBox( double theBox[3] );
113

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