[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 645 by tim, Tue Jul 22 19:54:52 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 parseFile( char* fileName );
22		void createSim( void );
23
#	Line 32 \| Line 33 \| class SimSetup{ (public)
33		void finalInfoCheck( void );
34		void initSystemCoords( void );
35		void makeOutNames(void);
36	+	void makeIntegrator(void);
37	+	void initFortran(void);
38
39		void createFF( void );
40		void compList( void );
#	Line 61 \| Line 64 \| class SimSetup{ (public)
64		SimInfo* info;
65
66		int n_components;
67	+	int globalAtomIndex;
68
69		char force_field[100];
70		char ensemble[100];

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