--- trunk/src/integrators/NPTi.cpp 2005/04/15 22:04:00 507 +++ trunk/src/integrators/NPTi.cpp 2006/05/17 21:51:42 963 @@ -92,13 +92,13 @@ namespace oopse { void NPTi::getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc){ /**@todo*/ - sc = (oldPos[index] + pos)/2.0 -COM; + sc = (oldPos[index] + pos)/(RealType)2.0 -COM; sc *= eta; } void NPTi::scaleSimBox(){ - double scaleFactor; + RealType scaleFactor; scaleFactor = exp(dt*eta); @@ -123,7 +123,7 @@ namespace oopse { return ( fabs(prevEta - eta) <= etaTolerance ); } - double NPTi::calcConservedQuantity(){ + RealType NPTi::calcConservedQuantity(){ chi= currentSnapshot_->getChi(); integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); @@ -138,12 +138,12 @@ namespace oopse { // of freedom). fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; - double conservedQuantity; - double Energy; - double thermostat_kinetic; - double thermostat_potential; - double barostat_kinetic; - double barostat_potential; + RealType conservedQuantity; + RealType Energy; + RealType thermostat_kinetic; + RealType thermostat_potential; + RealType barostat_kinetic; + RealType barostat_potential; Energy =thermo.getTotalE(); @@ -181,5 +181,4 @@ namespace oopse { etaMat(2, 2) = eta; currentSnapshot_->setEta(etaMat); } - }