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

Comparing trunk/OOPSE/libmdtools/OOPSEMinimizerBase.cpp (file contents):
Revision 1030 by tim, Tue Feb 3 20:47:10 2004 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC

#	Line 3 \| Line 3 \| *OOPSEMinimizerBase::OOPSEMinimizerBase(SimInfo theInf**
3		OOPSEMinimizerBase::OOPSEMinimizerBase(SimInfo* theInfo, ForceFields* the_ff)
4		: RealIntegrator( theInfo, the_ff ){
5		tStats = new Thermo(info);
6	+	dumpOut = new DumpWriter(info);
7	+	calcDim();
8		}
9
10		OOPSEMinimizerBase::~OOPSEMinimizerBase(){
11		delete tStats;
12	+	delete dumpOut;
13		}
14
15		/**
#	Line 95 \| Line 98 \| void OOPSEMinimizerBase::setOptCoor(vector<double>& x)
98		/**
99		*
100		*/
101	<	void OOPSEMinimizerBase::getOptCoor(vector<double>& x){
101	>	vector<double> OOPSEMinimizerBase::getOptCoor(){
102		Atom** atoms;
103		DirectionalAtom* dAtom;
104		int index;
105		double position[3];
106		double eulerAngle[3];
107	+	vector<double> x;
108
109	+	x.resize(getDim());
110		atoms = this->atoms;
111		index = 0;
112
#	Line 124 \| Line 129 \| void OOPSEMinimizerBase::getOptCoor(vector<double>& x)
129
130		}
131
132	+	return x;
133	+
134		}
135
136	+	void OOPSEMinimizerBase::calcDim(){
137	+	Atom** atoms;
138	+	DirectionalAtom* dAtom;
139	+	int dim;
140
141	+	dim = 0;
142	+
143	+	atoms = this->atoms;
144	+
145	+	for(int i = 0; i < nAtoms; i++){
146	+	dim += 3;
147	+	if (atoms[i]->isDirectional())
148	+	dim += 3;
149	+	}
150	+
151	+	}
152	+
153	+	void OOPSEMinimizerBase::output(vector<double>& x, int iteration){
154	+	setOptCoor(x);
155	+	dumpOut->writeDump(iteration);
156	+	}

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