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root/OpenMD/branches/development/src/applications/openmd/openmd.cpp

Comparing:
trunk/src/applications/openmd/openmd.cpp (file contents), Revision 1406 by gezelter, Wed Jan 20 02:27:24 2010 UTC vs.
branches/development/src/applications/openmd/openmd.cpp (file contents), Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC

#	Line 35 | Line 35
35		*
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	<	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4]  Vardeman & Gezelter, in progress (2010).
40		*/
41
#	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
62	–
64		int main(int argc,char* argv[]){
65
66		// first things first, all of the initializations
#	Line 70 | Line 71 | int main(int argc,char* argv[]){
71
72		initSimError();           // the error handler
73		srand48( 1337 );          // the random number generator.
74	<
74	>
75	>	std::string svnrev;
76	>	//convert a macro from compiler to a string in c++
77	>	STR_DEFINE(svnrev, SVN_REV );
78	>
79	>	std::string revision;
80	>
81	>	if (!svnrev.empty()) {
82	>	revision.assign("  Revision: " + svnrev);
83	>	}
84	>
85	>	revision.resize(19,' ');
86	>
87		#ifdef IS_MPI
88		if( worldRank == 0 ){
89		#endif
#	Line 83 | Line 96 | int main(int argc,char* argv[]){
96		"  | \\____/ .___/\\___/_/ /_//_/  /_//_____/    Copyright 2004-2010 by the  |\n"<<
97		"  |     /_/                                   University of Notre Dame.   |\n"<<
98		"  |                                                                       |\n"<<
99	<	"  |                   version " <<
100	<	OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << "." << OPENMD_VERSION_TINY <<
101	<	"           http://www.openmd.net       |\n"<<
99	>	"  |        version " <<
100	>	OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << revision <<
101	>	"     http://www.openmd.net       |\n"<<
102		"  |                                                                       |\n"<<
103		"  | OpenMD is an OpenScience project.  All source code is available for   |\n"<<
104		"  | any use whatsoever under a BSD-style license.                         |\n"<<
#	Line 96 | Line 109 | int main(int argc,char* argv[]){
109		"  |                                                                       |\n"<<
110		"  | [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).              |\n"<<
111		"  | [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).           |\n"<<
112	<	"  | [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).           |\n"<<
112	>	"  | [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          |\n"<<
113		"  | [4]  Vardeman & Gezelter, in progress (2010).                         |\n"<<
114		"  +-----------------------------------------------------------------------+\n"<<
115		"\n";
#	Line 119 | 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 126 | 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 172 | 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 {

Comparing:
trunk/src/applications/openmd/openmd.cpp (property svn:keywords), Revision 1406 by gezelter, Wed Jan 20 02:27:24 2010 UTC vs.
branches/development/src/applications/openmd/openmd.cpp (property svn:keywords), Revision 1540 by gezelter, Mon Jan 17 21:34:36 2011 UTC

#	Line 0 | Line 1
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