[ViewVC] Diff of: OpenMD/branches/development/src/applications/openmd/openmd.cpp

Comparing branches/development/src/applications/openmd/openmd.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC

#	Line 56 \| Line 56
56		#include "minimizers/MinimizerFactory.hpp"
57		#include "minimizers/Minimizer.hpp"
58		#include "restraints/ThermoIntegrationForceManager.hpp"
59	+	#include "utils/Report.hpp"
60	+	#include "utils/Exception.hpp"
61
62		using namespace OpenMD;
63
#	Line 130 \| Line 132 \| *int main(int argc,char argv[]){**
132		//create simulation model
133		SimCreator creator;
134		SimInfo* info = creator.createSim(argv[1]);
135	+
136		Globals* simParams = info->getSimParams();
137
138		if (simParams->haveMinimizer() && simParams->haveEnsemble()) {
#	Line 137 \| Line 140 \| *int main(int argc,char argv[]){**
140		painCave.isFatal = 1;
141		simError();
142		}
143	<
143	>
144	>
145		if (simParams->haveMinimizer()) {
146		//create minimizer
147		Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info);
#	Line 183 \| Line 187 \| *int main(int argc,char argv[]){**
187		myIntegrator->setForceManager(fman);
188		}
189
190	+	std::cerr << "About to integrate\n";
191		myIntegrator->integrate();
192		delete myIntegrator;
193		}else {

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