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root/group/trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp
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Comparing trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp (file contents):
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC vs.
Revision 1250 by gezelter, Fri Jun 4 21:00:20 2004 UTC

# Line 18 | Line 18 | OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc
18    curX = getCoor();
19    curG.resize(ndim);
20  
21 <  //preMove();
21 >  shakeAlgo = new ShakeMinFramework(theInfo);
22 >  shakeAlgo->doPreConstraint();
23   }
24  
25   OOPSEMinimizer::~OOPSEMinimizer(){
# Line 38 | Line 39 | void OOPSEMinimizer::calcEnergyGradient(vector<double>
39    double force[3];
40    double dAtomGrad[6];
41    int shakeStatus;
42 +
43 +  status = 1;
44    
45    setCoor(x);
46  
47 <  //if (nConstrained && bShake){
48 <  //  shakeStatus = shakeR();
49 <  //}
47 >  if (bShake){
48 >    shakeStatus = shakeAlgo->doShakeR();
49 >    if(shakeStatus < 0)
50 >      status = -1;
51 >  }
52  
48 –  shakeAlgo->doShakeR();
49 –      
53    calcForce(1, 1);
51 –  
52 –  //if (nConstrained && bShake){
53 –  //  shakeStatus |= shakeF();
54 –  //}
54  
55 <  shakeAlgo->doShakeF();
56 <  
55 >  if (bShake){
56 >    shakeStatus = shakeAlgo->doShakeF();
57 >    if(shakeStatus < 0)
58 >      status = -1;
59 >  }
60 >
61    x = getCoor();
62    
63  
# Line 88 | Line 91 | void OOPSEMinimizer::calcEnergyGradient(vector<double>
91  
92    energy = tStats->getPotential();
93  
91 –  status = shakeStatus;
94   }
95  
96   /**
# Line 547 | Line 549 | int OOPSEMinimizer::doLineSearch(vector<double>& direc
549    lsTol = paramSet->getLineSearchTol();
550          
551    //calculate the derivative at a = 0
552 +  slopeA = 0;
553    for (size_t i = 0; i < ndim; i++)
554      slopeA += curG[i]*direction[i];
555  
# Line 721 | Line 724 | void OOPSEMinimizer::minimize(){
724  
725      stepStatus = step();
726  
727 +    if (bShake)
728 +      shakeAlgo->doPreConstraint();
729 +    
730      if (stepStatus < 0){
731        saveResult();
732        minStatus = MIN_LSERROR;
# Line 733 | Line 739 | void OOPSEMinimizer::minimize(){
739        writeOut(curX, curIter);
740      }
741  
736 –    //if (curIter == nextResetIter){
737 –    //  reset();
738 –    //  nextResetIter += resetFrq;      
739 –    //}
740 –
742      convgStatus = checkConvg();
743  
744      if (convgStatus > 0){

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