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root/OpenMD/branches/development/src/nonbonded/Sticky.cpp
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Comparing branches/development/src/nonbonded/Sticky.cpp (file contents):
Revision 1710 by gezelter, Fri May 18 21:44:02 2012 UTC vs.
Revision 1833 by gezelter, Tue Jan 15 16:28:22 2013 UTC

# Line 86 | Line 86 | namespace OpenMD {
86        painCave.severity = OPENMD_INFO;
87        painCave.isFatal = 0;
88        simError();        
89 <    }
90 <    
91 <    RealType w0i, v0i, v0pi, rli, rui, rlpi, rupi;
89 >    }  
90      
91      StickyAdapter sticky1 = StickyAdapter(atomType);
92  
# Line 114 | 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 305 | Line 303 | namespace OpenMD {
303            dspdr = 0.0;
304          }
305          
306 +
307 +
308          *(idat.vpair) += RealType(0.5)*(v0*s*w + v0p*sp*wp);
309          (*(idat.pot))[HYDROGENBONDING_FAMILY] += RealType(0.5)*(v0*s*w + v0p*sp*wp)* *(idat.sw) ;
310          

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