[ViewVC] Diff of: OpenMD/trunk/src/brains/ForceManager.cpp

Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 645 by chrisfen, Tue Oct 4 19:34:03 2005 UTC vs.
Revision 664 by chuckv, Wed Oct 12 21:57:16 2005 UTC

#	Line 50 \| Line 50
50		#include "brains/ForceManager.hpp"
51		#include "primitives/Molecule.hpp"
52		#include "UseTheForce/doForces_interface.h"
53	+	#define __C
54	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
55		#include "utils/simError.h"
56		namespace oopse {
57
#	Line 180 \| Line 182 \| namespace oopse {
182		}
183
184		//initialize data before passing to fortran
185	<	double longRangePotential = 0.0;
185	>	double longRangePotential[LR_POT_TYPES];
186	>	double lrPot = 0.0;
187	>
188		Mat3x3d tau;
189		short int passedCalcPot = needPotential;
190		short int passedCalcStress = needStress;
191		int isError = 0;
192
193	+	for (int i=0; i<LR_POT_TYPES;i++){
194	+	longRangePotential[i]=0.0; //Initialize array
195	+	}
196	+
197	+
198	+
199		doForceLoop( pos,
200		rc,
201		A,
#	Line 193 \| Line 203 \| namespace oopse {
203		frc,
204		trq,
205		tau.getArrayPointer(),
206	<	&longRangePotential,
206	>	longRangePotential,
207		&passedCalcPot,
208		&passedCalcStress,
209		&isError );
#	Line 204 \| Line 214 \| namespace oopse {
214		painCave.isFatal = 1;
215		simError();
216		}
217	+	for (int i=0; i<LR_POT_TYPES;i++){
218	+	lrPot += longRangePotential[i]; //Quick hack
219	+	}
220
221		//store the tau and long range potential
222	<	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
222	>	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
223	>	// curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
224		curSnapshot->statData.setTau(tau);
225		}
226

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