| 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[]){ |
| 149 |
|
} |
| 150 |
|
|
| 151 |
|
//Thermodynamic Integration Method |
| 152 |
< |
//ForceManager* fman = new ThermodynamicForceManager(info); |
| 153 |
< |
//myIntegrator->setForceManager(fman); |
| 152 |
> |
//set the force manager for thermodynamic integration if specified |
| 153 |
> |
if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){ |
| 154 |
> |
ForceManager* fman = new ThermoIntegrationForceManager(info); |
| 155 |
> |
myIntegrator->setForceManager(fman); |
| 156 |
> |
} |
| 157 |
|
|
| 153 |
– |
|
| 158 |
|
//Zconstraint-Method |
| 159 |
|
if (simParams->getNZconsStamps() > 0) { |
| 160 |
|
info->setNZconstraint(simParams->getNZconsStamps()); |
