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

Comparing branches/development/src/nonbonded/GB.cpp (file contents):
Revision 1554 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC

# Line 267 | Line 267 | namespace OpenMD {
267  
268      if (!initialized_) initialize();
269      
270 <    GBInteractionData mixer = MixingMap[*(idat.atypes)];
270 >    GBInteractionData mixer = MixingMap[idat.atypes];
271  
272      RealType sigma0 = mixer.sigma0;
273      RealType dw     = mixer.dw;
# Line 284 | Line 284 | namespace OpenMD {
284  
285      RealType a, b, g;
286  
287 <    bool i_is_LJ = idat.atypes->first->isLennardJones();
288 <    bool j_is_LJ = idat.atypes->second->isLennardJones();
287 >    bool i_is_LJ = idat.atypes.first->isLennardJones();
288 >    bool j_is_LJ = idat.atypes.second->isLennardJones();
289      
290      if (i_is_LJ) {
291        a = 0.0;
# Line 359 | Line 359 | namespace OpenMD {
359      Vector3d rxu2 = cross(*(idat.d), ul2);
360      Vector3d uxu = cross(ul1, ul2);
361      
362 <    idat.pot[VANDERWAALS_FAMILY] += U *  *(idat.sw);
362 >    (*(idat.pot))[VANDERWAALS_FAMILY] += U *  *(idat.sw);
363      *(idat.f1) += dUdr * rhat + dUda * ul1 + dUdb * ul2;    
364      *(idat.t1) += dUda * rxu1 - dUdg * uxu;
365      *(idat.t2) += dUdb * rxu2 - dUdg * uxu;

Diff Legend

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