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

Comparing trunk/OOPSE/libmdtools/OOPSEMinimizerBase.cpp (file contents):
Revision 1035 by tim, Fri Feb 6 21:37:59 2004 UTC vs.
Revision 1046 by tim, Tue Feb 10 21:33:44 2004 UTC

#	Line 42 \| Line 42 \| double OOPSEMinimizerBase::calcGradient(vector<double>
42		grad[index++] = -dAtomGrad[0];
43		grad[index++] = -dAtomGrad[1];
44		grad[index++] = -dAtomGrad[2];
45	<	grad[index++] = dAtomGrad[3];
46	<	grad[index++] = dAtomGrad[4];
47	<	grad[index++] = dAtomGrad[5];
45	>	grad[index++] = -dAtomGrad[3];
46	>	grad[index++] = -dAtomGrad[4];
47	>	grad[index++] = -dAtomGrad[5];
48
49		}
50		else{
#	Line 128 \| Line 128 \| vector<double> OOPSEMinimizerBase::getCoor(){
128		x[index++] = eulerAngle[0];
129		x[index++] = eulerAngle[1];
130		x[index++] = eulerAngle[2];
131	<
131	>
132		}
133
134		}
#	Line 158 \| Line 158 \| void OOPSEMinimizerBase::output(vector<double>& x, int
158		calcForce(1, 1);
159		dumpOut->writeDump(iteration);
160		statOut->writeStat(iteration);
161	<	}
161	>	}

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