[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/ConjugateMinimizer.cpp

Comparing trunk/OOPSE/libmdtools/ConjugateMinimizer.cpp (file contents):
Revision 1063 by tim, Tue Feb 17 19:23:44 2004 UTC vs.
Revision 1064 by tim, Tue Feb 24 15:44:45 2004 UTC

#	Line 71 \| Line 71 \| void ConjugateMinimizerBase::minimize(){
71		lsMinimizer->minimize(direction, 0.0, 0.01);
72
73		lsStatus = lsMinimizer->getMinimizationStatus();
74	+
75	+	lamda = lsMinimizer->getMinVar();
76
77		if(lsStatus ==MINSTATUS_ERROR){
78	<	minStatus = MINSTATUS_ERROR;
78	>	if (lamda == 0){
79	>
80	>	for(int i = 0; i < direction.size(); i++)
81	>	direction[i] = -prevGrad[i];
82	>
83	>	continue;
84	>	}
85	>	minStatus = MINSTATUS_ERROR;
86		return;
87		}
88	<
89	<	prevMinX = minX;
90	<	lamda = lsMinimizer->getMinVar();
88	>	else{
89	>	prevMinX = minX;
90	>	}
91
92		for(int i = 0; i < direction.size(); i++)
93		minX[i] = minX[i] + lamda * direction[i];
#	Line 89 \| Line 98 \| void ConjugateMinimizerBase::minimize(){
98		model->setX(minX);
99		gradient = model->calcGrad();
100
101	+	minX = model->getX();
102		// stop if converge
103		if (checkConvergence() > 0){
104		writeOut(minX, currentIter);

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