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root/OpenMD/trunk/src/integrators/VelocityVerletIntegrator.cpp

Comparing trunk/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1464 by gezelter, Fri Jul 9 19:29:05 2010 UTC

#	Line 50 | Line 50
50		#include "integrators/VelocityVerletIntegrator.hpp"
51		#include "integrators/DLM.hpp"
52		#include "utils/StringUtils.hpp"
53	+	#include "utils/ProgressBar.hpp"
54
55		namespace OpenMD {
56		VelocityVerletIntegrator::VelocityVerletIntegrator(SimInfo *info) : Integrator(info), rotAlgo(NULL) {
#	Line 72 | Line 73 | namespace OpenMD {
73		velocitizer_->removeComDrift();
74
75		// initialize the forces before the first step
76	<	calcForce(true, true);
76	>	calcForce();
77
78		// execute the constraint algorithm to make sure that the system is
79		// constrained at the very beginning
80		if (info_->getNGlobalConstraints() > 0) {
81		rattle->constraintA();
82	<	calcForce(true, true);
82	>	calcForce();
83		rattle->constraintB();
84		//copy the current snapshot to previous snapshot
85		info_->getSnapshotManager()->advance();
#	Line 94 | Line 95 | namespace OpenMD {
95
96		dumpWriter->writeDumpAndEor();
97
98	+	progressBar = new ProgressBar();
99	+
100		//save statistics, before writeStat,  we must save statistics
101		thermo.saveStat();
102		saveConservedQuantity();
#	Line 115 | Line 118 | namespace OpenMD {
118		needStress = false;
119
120		}
121	<
121	>
122		void VelocityVerletIntegrator::doIntegrate() {
123
124
#	Line 128 | Line 131 | namespace OpenMD {
131		integrateStep();
132
133		postStep();
134	<
134	>
135		}
136
137		finalize();
#	Line 160 | Line 163 | namespace OpenMD {
163		}
164		}
165		if (useRNEMD) {
163	–	rnemd_->collectData();
166		if (currentSnapshot_->getTime() >= currRNEMD) {
167		rnemd_->doRNEMD();
168		currRNEMD += RNEMD_exchangeTime;
169		}
170	+	rnemd_->collectData();
171		}
172
173		if (currentSnapshot_->getTime() >= currSample) {
#	Line 183 | Line 186 | namespace OpenMD {
186		}
187
188		statWriter->writeStat(currentSnapshot_->statData);
189	<
189	>
190	>	progressBar->setStatus(currentSnapshot_->getTime(), runTime);
191	>	progressBar->update();
192	>
193		needPotential = false;
194		needStress = false;
195		currStatus += statusTime;
#	Line 210 | Line 216 | namespace OpenMD {
216		void VelocityVerletIntegrator::integrateStep() {
217
218		moveA();
219	<	calcForce(needPotential, needStress);
219	>	calcForce();
220		moveB();
221		}
222
223
224	<	void VelocityVerletIntegrator::calcForce(bool needPotential,
225	<	bool needStress) {
220	<	forceMan_->calcForces(needPotential, needStress);
224	>	void VelocityVerletIntegrator::calcForce() {
225	>	forceMan_->calcForces();
226		}
227
228		DumpWriter* VelocityVerletIntegrator::createDumpWriter() {

Comparing trunk/src/integrators/VelocityVerletIntegrator.cpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1464 by gezelter, Fri Jul 9 19:29:05 2010 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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