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root/OpenMD/branches/devel_omp/src/nonbonded/SC.cpp
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Comparing:
branches/development/src/nonbonded/SC.cpp (file contents), Revision 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC vs.
branches/devel_omp/src/nonbonded/SC.cpp (file contents), Revision 1614 by mciznick, Tue Aug 23 20:55:51 2011 UTC

# Line 329 | Line 329 | namespace OpenMD {
329      *(sdat.frho) = u;
330      *(sdat.dfrhodrho) = 0.5 * *(sdat.frho) / *(sdat.rho);
331  
332 <    sdat.pot[METALLIC_FAMILY] += u;
332 >    (*(sdat.pot))[METALLIC_FAMILY] += u;
333      *(sdat.particlePot) += u;
334      
335      return;
336    }
337    
338 <
338 >  void SC::initForce() {
339 >        if (!initialized_) initialize();
340 >  }
341 >
342    void SC::calcForce(InteractionData &idat) {
343      
344      if (!initialized_) initialize();
# Line 379 | Line 382 | namespace OpenMD {
382        *(idat.particlePot1) -= data2.c * data2.epsilon *
383          sqrt( *(idat.rho2) - rhtmp) + *(idat.frho2);
384  
385 <      *(idat.particlePot1) -= data1.c * data1.epsilon *
385 >      *(idat.particlePot2) -= data1.c * data1.epsilon *
386          sqrt( *(idat.rho1) - rhtmp) + *(idat.frho1);
387        
388        (*(idat.pot))[METALLIC_FAMILY] += pot_temp;

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