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

Comparing branches/development/src/nonbonded/LJ.cpp (file contents):
Revision 1554 by gezelter, Sat Apr 30 02:54:02 2011 UTC vs.
Revision 1579 by gezelter, Thu Jun 9 20:26:29 2011 UTC

# Line 245 | Line 245 | namespace OpenMD {
245      if (!initialized_) initialize();
246      
247      map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it;
248 <    it = MixingMap.find( *(idat.atypes) );
248 >    it = MixingMap.find( idat.atypes );
249      
250      if (it != MixingMap.end())  {
251        
# Line 262 | Line 262 | namespace OpenMD {
262        RealType myDerivC = 0.0;
263      
264        ros = *(idat.rij) * sigmai;
265 +      
266 +      cerr << "ros = " << ros << "\n";
267        
268        getLJfunc(ros, myPot, myDeriv);
269        
# Line 278 | Line 280 | namespace OpenMD {
280          myDerivC = 0.0;        
281        }
282  
283 +      cerr << "myPot =  " << myPot << "\n";
284 +      cerr << "myPotC =  " << myPotC << "\n";
285 +      cerr << "epsilon =  " << epsilon << "\n";
286 +      cerr << "vdwm =  " << *(idat.vdwMult) << "\n";
287        RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC);
288        *(idat.vpair) += pot_temp;
289        

Diff Legend

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