ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/nonbonded/RepulsivePower.cpp
(Generate patch)

Comparing trunk/src/nonbonded/RepulsivePower.cpp (file contents):
Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 UTC vs.
Revision 2033 by gezelter, Sat Nov 1 14:12:16 2014 UTC

# Line 140 | Line 140 | namespace OpenMD {
140    void RepulsivePower::calcForce(InteractionData &idat) {
141  
142      if (!initialized_) initialize();
143 <
143 >    
144      RPInteractionData &mixer = MixingMap[RPtids[idat.atid1]][RPtids[idat.atid2]];
145      RealType sigmai = mixer.sigmai;
146      RealType epsilon = mixer.epsilon;
# Line 174 | Line 174 | namespace OpenMD {
174      *(idat.vpair) += pot_temp;
175      
176      RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv -
177 <                                                              myDerivC)*sigmai;      
177 >                                                              myDerivC)*sigmai;
178      
179      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
180      *(idat.f1) = *(idat.d) * dudr / *(idat.rij);
# Line 182 | Line 182 | namespace OpenMD {
182      return;
183    }
184  
185 <  void RepulsivePower::getNRepulsionFunc(const RealType &r, int &n, RealType &pot, RealType &deriv) {
185 >  void RepulsivePower::getNRepulsionFunc(const RealType &r, int &n,
186 >                                         RealType &pot, RealType &deriv) {
187  
188      RealType ri = 1.0 / r;
189      RealType rin = pow(ri, n);

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines