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root/OpenMD/branches/development/src/nonbonded/SC.cpp
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Comparing branches/development/src/nonbonded/SC.cpp (file contents):
Revision 1502 by gezelter, Sat Oct 2 19:53:32 2010 UTC vs.
Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC

# Line 302 | Line 302 | namespace OpenMD {
302      return;
303    }
304  
305 <  void SC::calcDensity(DensityData ddat) {
305 >  void SC::calcDensity(DensityData &ddat) {
306      
307      if (!initialized_) initialize();
308      
# Line 321 | Line 321 | namespace OpenMD {
321      return;
322    }
323  
324 <  void SC::calcFunctional(FunctionalData fdat) {
324 >  void SC::calcFunctional(FunctionalData &fdat) {
325  
326      if (!initialized_) initialize();
327  
# Line 334 | Line 334 | namespace OpenMD {
334    }
335    
336  
337 <  void SC::calcForce(InteractionData idat) {
337 >  void SC::calcForce(InteractionData &idat) {
338      
339      if (!initialized_) initialize();
340      
# Line 359 | Line 359 | namespace OpenMD {
359        RealType dvpdr = res.second;
360        
361        RealType pot_temp = vptmp - vcij;
362 <      idat.vpair += pot_temp;
362 >      idat.vpair[3] += pot_temp;
363        
364        RealType dudr = drhodr * (idat.dfrho1 + idat.dfrho2) + dvpdr;
365        
# Line 380 | Line 380 | namespace OpenMD {
380        idat.fshift1 = - data1.c * data1.epsilon * sqrt(idat.rho1 - rhtmp);
381        idat.fshift2 = - data2.c * data2.epsilon * sqrt(idat.rho2 - rhtmp);
382        
383 <      idat.pot += pot_temp;
383 >      idat.pot[3] += pot_temp;
384      }
385        
386      return;    
387    }
388 +
389 +  RealType SC::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) {
390 +    if (!initialized_) initialize();  
391 +    pair<AtomType*, AtomType*> key = make_pair(at1, at2);
392 +    map<pair<AtomType*, AtomType*>, SCInteractionData>::iterator it;
393 +    it = MixingMap.find(key);
394 +    if (it == MixingMap.end())
395 +      return 0.0;
396 +    else  {
397 +      SCInteractionData mixer = (*it).second;
398 +      return mixer.rCut;
399 +    }
400 +  }
401   }

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