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#include "integrators/Integrator.hpp" |
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#include "minimizers/MinimizerFactory.hpp" |
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#include "minimizers/Minimizer.hpp" |
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+ |
#include "restraints/ThermoIntegrationForceManager.hpp" |
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+ |
|
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using namespace oopse; |
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|
| 60 |
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int main(int argc,char* argv[]){ |
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" | ____ ____ ____ _____ ______ The OpenSource, Object-oriented |\n" << |
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" | / __ \\/ __ \\/ __ \\/ ___// ____/ Parallel Simulation Engine. |\n" << |
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" | / / / / / / / /_/ /\\__ \\/ __/ |\n" << |
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< |
" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004-2006 by the |\n" << |
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> |
" | / /_/ / /_/ / ____/___/ / /___ Copyright 2004-2008 by the |\n" << |
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" | \\____/\\____/_/ /____/_____/ University of Notre Dame. |\n" << |
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" | |\n" << |
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" | version " << |
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} |
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#endif |
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|
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– |
#ifdef IS_MPI |
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strcpy( checkPointMsg, "Successful number of arguments" ); |
| 106 |
< |
MPIcheckPoint(); |
| 106 |
< |
#endif |
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> |
errorCheckPoint(); |
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|
|
| 108 |
– |
|
| 109 |
– |
|
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//register forcefields, integrators and minimizers |
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registerAll(); |
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|
| 145 |
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} |
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|
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//Thermodynamic Integration Method |
| 148 |
< |
//ForceManager* fman = new ThermodynamicForceManager(info); |
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< |
//myIntegrator->setForceManager(fman); |
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> |
//set the force manager for thermodynamic integration if specified |
| 149 |
> |
if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){ |
| 150 |
> |
ForceManager* fman = new ThermoIntegrationForceManager(info); |
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> |
myIntegrator->setForceManager(fman); |
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> |
} |
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|
| 153 |
– |
|
| 154 |
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//Zconstraint-Method |
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if (simParams->getNZconsStamps() > 0) { |
| 156 |
|
info->setNZconstraint(simParams->getNZconsStamps()); |
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|
| 172 |
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delete info; |
| 173 |
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|
| 174 |
< |
#ifdef IS_MPI |
| 175 |
< |
strcpy( checkPointMsg, "Yoikes! It worked!" ); |
| 176 |
< |
MPIcheckPoint(); |
| 177 |
< |
|
| 174 |
> |
|
| 175 |
> |
strcpy( checkPointMsg, "Great googly moogly! It worked!" ); |
| 176 |
> |
errorCheckPoint(); |
| 177 |
> |
|
| 178 |
> |
#ifdef IS_MPI |
| 179 |
|
MPI_Finalize(); |
| 180 |
|
#endif |
| 181 |
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|
