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

Comparing trunk/OOPSE/libmdtools/SimSetup.hpp (file contents):
Revision 614 by mmeineke, Tue Jul 15 17:57:04 2003 UTC vs.
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC

#	Line 6 \| Line 6
6		#include "ForceFields.hpp"
7		#include "SimInfo.hpp"
8		#include "ReadWrite.hpp"
9	+	#include "AllIntegrator.hpp"
10
11		// this routine is defined in BASS_interface.cpp
12		extern void set_interface_stamps( MakeStamps* ms, Globals* g );
#	Line 16 \| Line 17 \| class SimSetup{ (public)
17		SimSetup();
18		~SimSetup();
19
20	<	void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; }
20	>	void setSimInfo( SimInfo* the_info ) { info = the_info; }
21	>	void setSimInfo( SimInfo* the_info, int theNinfo );
22		void parseFile( char* fileName );
23		void createSim( void );
24
#	Line 32 \| Line 34 \| class SimSetup{ (public)
34		void finalInfoCheck( void );
35		void initSystemCoords( void );
36		void makeOutNames(void);
37	+	void makeIntegrator(void);
38	+	void initFortran(void);
39
40		void createFF( void );
41		void compList( void );
#	Line 59 \| Line 63 \| class SimSetup{ (public)
63		char* inFileName;
64
65		SimInfo* info;
66	+	int isInfoArray;
67	+	int nInfo;
68
69		int n_components;
70	+	int globalAtomIndex;
71
72		char force_field[100];
73		char ensemble[100];
#	Line 75 \| Line 82 \| class SimSetup{ (public)
82		int tot_torsions;
83		int tot_SRI;
84
78	–	Atom** the_atoms;
79	–	SRI** the_sris;
80	–	Exclude** the_excludes;
81	–	Molecule* the_molecules;
85		ForceFields* the_ff;
86
87		// needed by makeElement
#	Line 92 \| Line 95 \| class SimSetup{ (public)
95		int* globalIndex;
96		#endif //is_mpi
97
98	+	void setupZConstraint(void);
99	+
100		};
101		#endif

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