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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 1234 by tim, Fri Jun 4 03:15:31 2004 UTC

# Line 1 | Line 1
1   #include <math.h>
2   #include "OOPSEMinimizer.hpp"
3 + #include "ShakeMin.hpp"
4  
5   OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff ,
6                                                MinimizerParameterSet * param)
# Line 17 | Line 18 | OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc
18    curX = getCoor();
19    curG.resize(ndim);
20  
21 <  preMove();
21 >  //preMove();
22   }
23  
24   OOPSEMinimizer::~OOPSEMinimizer(){
# Line 40 | Line 41 | void OOPSEMinimizer::calcEnergyGradient(vector<double>
41    
42    setCoor(x);
43  
44 <  if (nConstrained && bShake){
45 <    shakeStatus = shakeR();
46 <  }
44 >  //if (nConstrained && bShake){
45 >  //  shakeStatus = shakeR();
46 >  //}
47 >
48 >  shakeAlgo->doShakeR();
49        
50    calcForce(1, 1);
51    
52 <  if (nConstrained && bShake){
53 <    shakeStatus |= shakeF();
54 <  }
52 >  //if (nConstrained && bShake){
53 >  //  shakeStatus |= shakeF();
54 >  //}
55 >
56 >  shakeAlgo->doShakeF();
57    
58    x = getCoor();
59    
# Line 162 | Line 167 | vector<double> OOPSEMinimizer::getCoor(){
167  
168   }
169  
170 + /*
171   int OOPSEMinimizer::shakeR(){
172    int i, j;
173    int done;
# Line 401 | Line 407 | int OOPSEMinimizer::shakeF(){
407      return 1;
408   }
409  
410 <    //calculate the value of object function
410 > */
411 >
412 > //calculate the value of object function
413   void OOPSEMinimizer::calcF(){
414    calcEnergyGradient(curX, curG, curF, egEvalStatus);
415   }

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