[ViewVC] Diff of: group/trunk/OOPSE-1.0/libmdtools/SimSetup.hpp

Comparing trunk/OOPSE-1.0/libmdtools/SimSetup.hpp (file contents):
Revision 1417 by tim, Tue Jul 27 15:41:17 2004 UTC vs.
Revision 1430 by tim, Wed Jul 28 21:45:55 2004 UTC

#	Line 1 \| Line 1
1		#ifndef __SIMSETUP_H__
2		#define __SIMSETUP_H__
3		#include <string>
4	+	#include "StringUtils.hpp"
5		#include "MakeStamps.hpp"
6		#include "Globals.hpp"
7		#include "ForceFields.hpp"
#	Line 12 \| Line 13 \| string getPrefix(const string& str ){
13		// this routine is defined in BASS_interface.cpp
14		extern void set_interface_stamps( MakeStamps* ms, Globals* g );
15
16	<	string getPrefix(const string& str ){
16	<	string prefix = str;
17	<	int pos;
16	>	string getPrefix(const string& str );
17
19	–	pos = prefix.rfind(".");
20	–	return prefix.substr(0, pos);
21	–	};
22	–
18		class SimSetup{
19
20		public:
#	Line 32 \| Line 27 \| class SimSetup{ (public)
27		void parseFile( char* fileName );
28		void createSim( void );
29
30	<
30	>	ForceFields* getForceField() {return the_ff;}
31		private:
32
33		#ifdef IS_MPI
#	Line 61 \| Line 56 \| class SimSetup{ (public)
56
57		#endif //is_mpi
58
59	<	void initFromBass( void );
59	>	void initFromMetaDataFile( void );
60		void makeMolecules( void );
61		void makeElement( double x, double y, double z );
62

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