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

Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 892 by chuckv, Mon Dec 22 21:27:04 2003 UTC vs.
Revision 1057 by tim, Tue Feb 17 19:23:44 2004 UTC

#	Line 68 \| Line 68 \| template<typename T> void Integrator<T>::checkConstrai
68
69		SRI** theArray;
70		for (int i = 0; i < nMols; i++){
71	<	theArray = (SRI * *) molecules[i].getMyBonds();
71	>
72	>	theArray = (SRI * *) molecules[i].getMyBonds();
73		for (int j = 0; j < molecules[i].getNBonds(); j++){
74		constrained = theArray[j]->is_constrained();
75
#	Line 114 \| Line 115 \| template<typename T> void Integrator<T>::checkConstrai
115		}
116		}
117
118	+
119		if (nConstrained > 0){
120		isConstrained = 1;
121
#	Line 135 \| Line 137 \| template<typename T> void Integrator<T>::checkConstrai
137		}
138
139
140	<	// save oldAtoms to check for lode balanceing later on.
140	>	// save oldAtoms to check for lode balancing later on.
141
142		oldAtoms = nAtoms;
143
#	Line 180 \| Line 182 \| template<typename T> void Integrator<T>::integrate(voi
182
183		calcForce(1, 1);
184
185	+	//temp test
186	+	tStats->getPotential();
187	+
188		if (nConstrained){
189		preMove();
190		constrainA();
#	Line 262 \| Line 267 \| template<typename T> void Integrator<T>::integrate(voi
267		MPIcheckPoint();
268		#endif // is_mpi
269		}
265	–
266	–
267	–	// write the last frame
268	–	dumpOut->writeDump(info->getTime());
270
271		delete dumpOut;
272		delete statOut;

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