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

Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 823 by mmeineke, Mon Oct 27 22:07:48 2003 UTC vs.
Revision 1261 by gezelter, Fri Jun 11 14:14:10 2004 UTC

#	Line 37 \| Line 37 \| class SimSetup{ (private)
37		void makeOutNames(void);
38		void makeIntegrator(void);
39		void initFortran(void);
40	+	void makeMinimizer(void);
41
42		void createFF( void );
43		void compList( void );
#	Line 58 \| Line 59 \| class SimSetup{ (private)
59		int ensembleCase;
60		int ffCase;
61
61	–
62		MakeStamps* stamps;
63		Globals* globals;
64		char* inFileName;
#	Line 70 \| Line 70 \| class SimSetup{ (private)
70		bool initSuspend;
71
72		int n_components;
73	<	int globalAtomIndex;
73	>	int globalAtomCounter;
74	>	int globalMolCounter;
75
76		char force_field[100];
77	+	char forcefield_variant[100];
78		char ensemble[100];
79		Component** the_components;
80
#	Line 80 \| Line 82 \| class SimSetup{ (private)
82		MoleculeStamp** comp_stamps; //the stamps matching the components
83		int tot_nmol;
84		int tot_atoms;
85	+	int tot_groups;
86	+	int tot_rigid;
87		int tot_bonds;
88		int tot_bends;
89		int tot_torsions;
#	Line 93 \| Line 97 \| class SimSetup{ (private)
97		int current_comp_mol;
98		int current_comp;
99		int current_atom_ndx;
100	+	short int has_forcefield_variant;
101
102	<	#ifdef IS_MPI
103	<	int* globalIndex;
99	<	#endif //is_mpi
100	<
102	>	vector<int> globalAtomIndex;
103	>	vector<int> globalGroupIndex;
104		void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method
105
106		};

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