| 53 |
|
#include "integrators/Integrator.hpp" |
| 54 |
|
#include "minimizers/MinimizerFactory.hpp" |
| 55 |
|
#include "minimizers/Minimizer.hpp" |
| 56 |
+ |
#include "restraints/ThermoIntegrationForceManager.hpp" |
| 57 |
+ |
|
| 58 |
|
using namespace oopse; |
| 59 |
|
|
| 60 |
|
int main(int argc,char* argv[]){ |
| 102 |
|
} |
| 103 |
|
#endif |
| 104 |
|
|
| 103 |
– |
#ifdef IS_MPI |
| 105 |
|
strcpy( checkPointMsg, "Successful number of arguments" ); |
| 106 |
< |
MPIcheckPoint(); |
| 106 |
< |
#endif |
| 106 |
> |
errorCheckPoint(); |
| 107 |
|
|
| 108 |
– |
|
| 109 |
– |
|
| 108 |
|
//register forcefields, integrators and minimizers |
| 109 |
|
registerAll(); |
| 110 |
|
|
| 145 |
|
} |
| 146 |
|
|
| 147 |
|
//Thermodynamic Integration Method |
| 148 |
< |
//ForceManager* fman = new ThermodynamicForceManager(info); |
| 149 |
< |
//myIntegrator->setForceManager(fman); |
| 148 |
> |
//set the force manager for thermodynamic integration if specified |
| 149 |
> |
if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){ |
| 150 |
> |
ForceManager* fman = new ThermoIntegrationForceManager(info); |
| 151 |
> |
myIntegrator->setForceManager(fman); |
| 152 |
> |
} |
| 153 |
|
|
| 153 |
– |
|
| 154 |
|
//Zconstraint-Method |
| 155 |
|
if (simParams->getNZconsStamps() > 0) { |
| 156 |
|
info->setNZconstraint(simParams->getNZconsStamps()); |
| 171 |
|
|
| 172 |
|
delete info; |
| 173 |
|
|
| 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 |
|
|
