| 43 |
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#include <mpi.h> |
| 44 |
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#endif |
| 45 |
|
|
| 46 |
+ |
#include <fstream> |
| 47 |
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#include "utils/simError.h" |
| 48 |
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#include "utils/CaseConversion.hpp" |
| 49 |
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#include "brains/Register.hpp" |
| 50 |
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#include "brains/SimCreator.hpp" |
| 51 |
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#include "brains/SimInfo.hpp" |
| 52 |
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#include "constraints/ZconstraintForceManager.hpp" |
| 53 |
+ |
#include "restraints/RestraintForceManager.hpp" |
| 54 |
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#include "integrators/IntegratorFactory.hpp" |
| 55 |
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#include "integrators/Integrator.hpp" |
| 56 |
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#include "minimizers/MinimizerFactory.hpp" |
| 59 |
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|
| 60 |
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using namespace oopse; |
| 61 |
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|
| 62 |
+ |
|
| 63 |
|
int main(int argc,char* argv[]){ |
| 64 |
< |
|
| 64 |
> |
|
| 65 |
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// first things first, all of the initializations |
| 66 |
|
|
| 67 |
|
#ifdef IS_MPI |
| 149 |
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|
| 150 |
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//Thermodynamic Integration Method |
| 151 |
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//set the force manager for thermodynamic integration if specified |
| 152 |
< |
if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){ |
| 152 |
> |
if (simParams->getUseThermodynamicIntegration()){ |
| 153 |
|
ForceManager* fman = new ThermoIntegrationForceManager(info); |
| 154 |
|
myIntegrator->setForceManager(fman); |
| 155 |
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} |
| 156 |
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|
| 157 |
+ |
// Restraints |
| 158 |
+ |
if (simParams->getUseRestraints() && !simParams->getUseThermodynamicIntegration()) { |
| 159 |
+ |
ForceManager* fman = new RestraintForceManager(info); |
| 160 |
+ |
myIntegrator->setForceManager(fman); |
| 161 |
+ |
} |
| 162 |
+ |
|
| 163 |
|
//Zconstraint-Method |
| 164 |
|
if (simParams->getNZconsStamps() > 0) { |
| 165 |
|
info->setNZconstraint(simParams->getNZconsStamps()); |
| 175 |
|
painCave.isFatal = 1; |
| 176 |
|
simError(); |
| 177 |
|
} |
| 169 |
– |
|
| 170 |
– |
|
| 178 |
|
|
| 179 |
|
delete info; |
| 180 |
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|
