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root/OpenMD/trunk/src/nonbonded/Sticky.cpp
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Comparing trunk/src/nonbonded/Sticky.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1834 by gezelter, Tue Jan 15 16:28:42 2013 UTC

# Line 112 | Line 112 | namespace OpenMD {
112        mixer.rup  = 0.5 * ( sticky1.getRup() + sticky2.getRup() );
113        mixer.rbig = max(mixer.ru, mixer.rup);
114        mixer.w0  = sqrt( sticky1.getW0()   * sticky2.getW0()  );
115 <      mixer.v0  = sqrt( sticky1.getW0()   * sticky2.getV0()  );
115 >      mixer.v0  = sqrt( sticky1.getV0()   * sticky2.getV0()  );
116        mixer.v0p = sqrt( sticky1.getV0p()  * sticky2.getV0p() );
117        mixer.isPower = sticky1.isStickyPower() && sticky2.isStickyPower();
118  
# Line 167 | Line 167 | namespace OpenMD {
167        RealType rbig = mixer.rbig;
168        bool isPower = mixer.isPower;
169        
170 +      cerr << rl << " " << ru << " " << rlp << " " << rup << " " << rbig << " " << w0 << " " << v0 << " " << v0p << "\n";
171        if ( *(idat.rij) <= rbig) {
172          
173          RealType r3 = *(idat.r2) * *(idat.rij);
# Line 233 | Line 234 | namespace OpenMD {
234            }
235          }
236          
237 +
238          RealType wi = 2.0*(xi2-yi2)*zi / r3;
239          RealType wj = 2.0*(xj2-yj2)*zj / r3;
240          RealType w = wi+wj;
# Line 284 | Line 286 | namespace OpenMD {
286                          0.0);
287          
288          if (isPower) {
289 +          cerr << "This is probably an error!\n";
290            RealType frac1 = 0.25;
291            RealType frac2 = 0.75;      
292            RealType wi2 = wi*wi;
# Line 328 | Line 331 | namespace OpenMD {
331          Vector3d fjj = A2trans * radcomj;
332          
333          // now assemble these with the radial-only terms:
334 <        
334 >      
335          *(idat.f1) += RealType(0.5) * ((v0*dsdr*w + v0p*dspdr*wp) * *(idat.d) /
336                                         *(idat.rij)  + fii - fjj);
337          

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