[ViewVC] Diff of: OpenMD/trunk/src/nonbonded/Morse.cpp

Comparing trunk/src/nonbonded/Morse.cpp (file contents):
Revision 2017 by gezelter, Tue Sep 2 18:31:44 2014 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

#	Line 52 \| Line 52 \| namespace OpenMD {
52
53		namespace OpenMD {
54
55	<	Morse::Morse() : name_("Morse"), initialized_(false), forceField_(NULL) {}
55	>	Morse::Morse() : initialized_(false), forceField_(NULL), name_("Morse") {}
56
57		void Morse::initialize() {
58
#	Line 139 \| Line 139 \| namespace OpenMD {
139		void Morse::calcForce(InteractionData &idat) {
140
141		if (!initialized_) initialize();
142	<
142	>
143	>
144		MorseInteractionData &mixer = MixingMap[Mtids[idat.atid1]][Mtids[idat.atid2]];
145
146		RealType myPot = 0.0;
#	Line 171 \| Line 172 \| namespace OpenMD {
172
173		switch(variant) {
174		case mtShifted : {
174	–
175		myPot = De * (expfnc2 - 2.0 * expfnc);
176		myDeriv = 2.0 * De * beta * (expfnc - expfnc2);
177
#	Line 190 \| Line 190 \| namespace OpenMD {
190		break;
191		}
192		case mtRepulsive : {
193	–
193		myPot = De * expfnc2;
194		myDeriv = -2.0 * De * beta * expfnc2;
195
#	Line 214 \| Line 213 \| namespace OpenMD {
213		}
214		}
215
217	–
216		RealType pot_temp = (idat.vdwMult) (myPot - myPotC);
217		*(idat.vpair) += pot_temp;
218
219		RealType dudr = (idat.sw) (idat.vdwMult) (myDeriv - myDerivC);
222	–
220
221		((idat.pot))[VANDERWAALS_FAMILY] += (idat.sw) * pot_temp;
222		(idat.f1) = (idat.d) * dudr / *(idat.rij);
223	<
223	>
224		return;
225		}
226

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