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root/OpenMD/trunk/src/nonbonded/Morse.cpp
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Comparing trunk/src/nonbonded/Morse.cpp (file contents):
Revision 2032 by jmichalk, Fri Oct 31 18:57:19 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 213 | Line 213 | namespace OpenMD {
213      }
214      }
215      
216 –
216      RealType pot_temp = *(idat.vdwMult) * (myPot - myPotC);
217      *(idat.vpair) += pot_temp;
218      
219      RealType dudr = *(idat.sw) * *(idat.vdwMult) * (myDeriv - myDerivC);
221 –
220      
221      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
222      *(idat.f1) = *(idat.d) * dudr / *(idat.rij);

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