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

Comparing trunk/OOPSE/libmdtools/ForceFields.hpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1261 by gezelter, Fri Jun 11 14:14:10 2004 UTC

#	Line 7 \| Line 7
7
8		#include <stdio.h>
9		#include <stdlib.h>
10	+	#include <math.h>
11
12		#include "Atom.hpp"
13		#include "SimInfo.hpp"
14	+	#include "StuntDouble.hpp"
15
16		#ifdef IS_MPI
17		#include "mpiForceField.h"
#	Line 56 \| Line 58 \| class ForceFields{ (public)
58		class ForceFields{
59
60		public:
61	<	ForceFields(){ frcFile = NULL; entry_plug = NULL; }
61	>	ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
62	>	ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
63		virtual ~ForceFields(){}
64
65		void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
66
67		virtual void readParams( void ) = 0;
68	+
69		virtual void cleanMe( void ) = 0;
70
71
#	Line 73 \| Line 77 \| class ForceFields{ (public)
77		virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
78		torsion_set* the_torsions ) = 0;
79		virtual void initForceField( int ljMixRule ) = 0;
80	+	virtual void initRestraints();
81	+	virtual void dumpzAngle();
82
83		virtual void calcRcut( void );
84		virtual void setRcut( double LJrcut );
#	Line 93 \| Line 99 \| class ForceFields{ (public)
99		int lineNum;
100		char readLine[500];
101		char* eof_test;
102	+	char variant[100];
103	+	short int has_variant;
104		double bigSigma;
105
106		};
#	Line 152 \| Line 160 \| class EAM_FF : public ForceFields{ (public)
160
161		public:
162		EAM_FF();
163	+	EAM_FF(char* the_variant);
164		virtual ~EAM_FF();
165
166

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