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

Comparing trunk/OOPSE/libmdtools/Integrator.cpp (file contents):
Revision 778 by mmeineke, Fri Sep 19 20:00:27 2003 UTC vs.
Revision 784 by mmeineke, Wed Sep 24 19:34:39 2003 UTC

#	Line 25 \| Line 25 \| template<typename T> Integrator<T>::Integrator(SimInfo
25		if (info->the_integrator != NULL){
26		delete info->the_integrator;
27		}
28	<	info->the_integrator = this;
29	<
28	>
29		nAtoms = info->n_atoms;
30
31		// check for constraints
#	Line 174 \| Line 173 \| template<typename T> void Integrator<T>::integrate(voi
173		dt = info->dt;
174		dt2 = 0.5 * dt;
175
176	+	readyCheck();
177	+
178		// initialize the forces before the first step
179
180		calcForce(1, 1);
181	+
182	+	if (nConstrained){
183	+	preMove();
184	+	constrainA();
185	+	calcForce(1, 1);
186	+	constrainB();
187	+	}
188
189		if (info->setTemp){
190		thermalize();
#	Line 192 \| Line 200 \| template<typename T> void Integrator<T>::integrate(voi
200		dumpOut->writeDump(info->getTime());
201		statOut->writeStat(info->getTime());
202
203	<	readyCheck();
203	>
204
205		#ifdef IS_MPI
206		strcpy(checkPointMsg, "The integrator is ready to go.");

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