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root/group/trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp
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Comparing trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp (file contents):
Revision 1144 by tim, Sat May 1 18:52:38 2004 UTC vs.
Revision 1330 by gezelter, Fri Jul 16 16:29:44 2004 UTC

# Line 1 | Line 1
1   #include <math.h>
2   #include "OOPSEMinimizer.hpp"
3 + #include "ShakeMin.hpp"
4 + #include "Integrator.cpp"
5  
6   OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff ,
7 <                                              MinimizerParameterSet * param)
8 <                     :RealIntegrator(theInfo, the_ff), bVerbose(false), bShake(true){
7 >                                              MinimizerParameterSet * param) :
8 >              RealIntegrator(theInfo, the_ff), bShake(true), bVerbose(false) {
9    dumpOut = NULL;
10    statOut = NULL;
11  
# Line 17 | Line 19 | OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc
19    curX = getCoor();
20    curG.resize(ndim);
21  
22 <  preMove();
22 >  shakeAlgo = new ShakeMinFramework(theInfo);
23 >  shakeAlgo->doPreConstraint();
24   }
25  
26   OOPSEMinimizer::~OOPSEMinimizer(){
# Line 37 | Line 40 | void OOPSEMinimizer::calcEnergyGradient(vector<double>
40    double force[3];
41    double dAtomGrad[6];
42    int shakeStatus;
43 +
44 +  status = 1;
45    
46    setCoor(x);
47  
48 <  if (nConstrained && bShake){
49 <    shakeStatus = shakeR();
48 >  if (bShake){
49 >    shakeStatus = shakeAlgo->doShakeR();
50 >    if(shakeStatus < 0)
51 >      status = -1;
52    }
53 <      
53 >
54    calcForce(1, 1);
55 <  
56 <  if (nConstrained && bShake){
57 <    shakeStatus |= shakeF();
55 >
56 >  if (bShake){
57 >    shakeStatus = shakeAlgo->doShakeF();
58 >    if(shakeStatus < 0)
59 >      status = -1;
60    }
61 <  
61 >
62    x = getCoor();
63    
64  
# Line 83 | Line 92 | void OOPSEMinimizer::calcEnergyGradient(vector<double>
92  
93    energy = tStats->getPotential();
94  
86 –  status = shakeStatus;
95   }
96  
97   /**
# Line 162 | Line 170 | vector<double> OOPSEMinimizer::getCoor(){
170  
171   }
172  
173 + /*
174   int OOPSEMinimizer::shakeR(){
175    int i, j;
176    int done;
# Line 401 | Line 410 | int OOPSEMinimizer::shakeF(){
410      return 1;
411   }
412  
413 <    //calculate the value of object function
413 > */
414 >
415 > //calculate the value of object function
416   void OOPSEMinimizer::calcF(){
417    calcEnergyGradient(curX, curG, curF, egEvalStatus);
418   }
# Line 539 | Line 550 | int OOPSEMinimizer::doLineSearch(vector<double>& direc
550    lsTol = paramSet->getLineSearchTol();
551          
552    //calculate the derivative at a = 0
553 +  slopeA = 0;
554    for (size_t i = 0; i < ndim; i++)
555      slopeA += curG[i]*direction[i];
556  
# Line 713 | Line 725 | void OOPSEMinimizer::minimize(){
725  
726      stepStatus = step();
727  
728 +    if (bShake)
729 +      shakeAlgo->doPreConstraint();
730 +    
731      if (stepStatus < 0){
732        saveResult();
733        minStatus = MIN_LSERROR;
# Line 725 | Line 740 | void OOPSEMinimizer::minimize(){
740        writeOut(curX, curIter);
741      }
742  
728 –    //if (curIter == nextResetIter){
729 –    //  reset();
730 –    //  nextResetIter += resetFrq;      
731 –    //}
732 –
743      convgStatus = checkConvg();
744  
745      if (convgStatus > 0){

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