[ViewVC] Diff of: group/branches/new_design/OOPSE-4/src/UseTheForce/ForceFields.cpp

Comparing:
trunk/OOPSE-4/src/UseTheForce/ForceFields.cpp (file contents), Revision 1492 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
branches/new_design/OOPSE-4/src/UseTheForce/ForceFields.cpp (file contents), Revision 1702 by tim, Wed Nov 3 18:00:36 2004 UTC

#	Line 17 \| Line 17 \| using namespace std;
17		#include "utils/simError.h"
18		#include "UseTheForce/ForceFields.hpp"
19		#include "primitives/Atom.hpp"
20	<	#include "UseTheForce/fortranWrappers.hpp"
20	>	#include "UseTheForce/doForces_interface.h"
21
22
23		void ForceFields::calcRcut( void ){
#	Line 93 \| Line 93 \| void ForceFields::doForces( int calcPot, int calcStres
93		int numCutoffGroups;
94		CutoffGroup* myCutoffGroup;
95		vector<CutoffGroup*>::iterator iterCutoff;
96	<	double com[3];
96	>	Vector3d com;
97		vector<double> rcGroup;
98
99		short int passedCalcPot = (short int)calcPot;
#	Line 168 \| Line 168 \| void ForceFields::doForces( int calcPot, int calcStres
168		startProfile(pro8);
169		#endif
170
171	<	fortranForceLoop( pos,
171	>	doForceLoop( pos,
172		rc,
173		A,
174		u_l,
#	Line 230 \| Line 230 \| void ForceFields::initFortran(int ljMixPolicy, int use
230		}
231
232
233	<	void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){
233	>	void ForceFields::initFortran(int useReactionField ){
234
235		int isError;
236
237		isError = 0;
238	<	initFortranFF( &ljMixPolicy, &useReactionField, &isError );
238	>	initFortranFF( &useReactionField, &isError );
239
240		if(isError){
241		sprintf( painCave.errMsg,
#	Line 243 \| Line 243 \| void ForceFields::initFortran(int ljMixPolicy, int use
243		painCave.isFatal = 1;
244		simError();
245		}
246	–
246
247	+
248		#ifdef IS_MPI
249		sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" );
250		MPIcheckPoint();

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