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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 1032 by tim, Fri Feb 6 19:05:07 2004 UTC vs.
Revision 1041 by chrisfen, Mon Feb 9 14:48:57 2004 UTC

# Line 28 | Line 28
28   #define FF_DUFF  0
29   #define FF_LJ    1
30   #define FF_EAM   2
31 < #define FF_H2O 3
31 > #define FF_H2O   3
32  
33   using namespace std;
34  
# Line 1725 | Line 1725 | void SimSetup::makeMinimizer(){
1725      //creat
1726      myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff);
1727  
1728 +     info[i].the_integrator = myOOPSEMinimizerBase;
1729      //creat the object functor;
1730      objFunc = (ObjFunctor1*) new ClassMemObjFunctor1<OOPSEMinimizerBase>
1731                                                (myOOPSEMinimizerBase, &OOPSEMinimizerBase::calcGradient);
# Line 1737 | Line 1738 | void SimSetup::makeMinimizer(){
1738      dim = myOOPSEMinimizerBase->getDim();    
1739      nlp = new ConcreteNLModel1(dim, objFunc);
1740  
1741 +    nlp->setX(myOOPSEMinimizerBase->getCoor());
1742 +
1743      //prepare parameter set for minimizer
1744      param = new MinimizerParameterSet();
1745      param->setDefaultParameter();

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