65 |
|
SimInfo* info = creator.createSim(argv[1]); |
66 |
|
|
67 |
|
//create Integrator |
68 |
< |
Globals* globals = info->getGlobals(); |
69 |
< |
if (globals->haveEnsemble()) { |
70 |
< |
Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(globals->getEnsemble(), info); |
68 |
> |
Globals* simParams = info->getSimParams(); |
69 |
> |
if (simParams->haveEnsemble()) { |
70 |
> |
Integrator* myIntegrator = IntegratorFactory::getInstance()->createIntegrator(simParams->getEnsemble(), info); |
71 |
|
|
72 |
|
//Thermodynamic Integration Method |
73 |
|
//ForceManager* fman = new ThermodynamicForceManager(info); |