[ViewVC] Diff of: OpenMD/branches/development/src/nonbonded/LJ.cpp

Comparing branches/development/src/nonbonded/LJ.cpp (file contents):
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC vs.
Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC

#	Line 240 \| Line 240 \| namespace OpenMD {
240		}
241		}
242
243	<	void LJ::calcForce(InteractionData idat) {
243	>	void LJ::calcForce(InteractionData &idat) {
244
245		if (!initialized_) initialize();
246
#	Line 280 \| Line 280 \| namespace OpenMD {
280		}
281
282		RealType pot_temp = idat.vdwMult * epsilon * (myPot - myPotC);
283	<	idat.vpair += pot_temp;
283	>	idat.vpair[0] += pot_temp;
284
285		RealType dudr = idat.sw * idat.vdwMult * epsilon * (myDeriv -
286		myDerivC)*sigmai;
287
288	<	idat.pot += idat.sw * pot_temp;
289	<	idat.f1 = idat.d * dudr / idat.rij;
290	<
288	>	idat.pot[0] += idat.sw * pot_temp;
289	>	idat.f1 = idat.d * dudr / idat.rij;
290		}
291		return;
292		}

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