--- trunk/src/integrators/NPTxyz.cpp 2005/04/15 22:04:00 507 +++ trunk/src/integrators/NPTxyz.cpp 2006/05/17 21:51:42 963 @@ -60,7 +60,7 @@ namespace oopse { namespace oopse { - double NPTxyz::calcConservedQuantity(){ + RealType NPTxyz::calcConservedQuantity(){ // We need NkBT a lot, so just set it here: This is the RAW number // of integrableObjects, so no subtraction or addition of constraints or @@ -72,13 +72,13 @@ namespace oopse { // of freedom). fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; - double conservedQuantity; - double totalEnergy; - double thermostat_kinetic; - double thermostat_potential; - double barostat_kinetic; - double barostat_potential; - double trEta; + RealType conservedQuantity; + RealType totalEnergy; + RealType thermostat_kinetic; + RealType thermostat_potential; + RealType barostat_kinetic; + RealType barostat_potential; + RealType trEta; totalEnergy = thermo.getTotalE(); @@ -86,7 +86,7 @@ namespace oopse { thermostat_potential = fkBT* integralOfChidt / OOPSEConstant::energyConvert; - SquareMatrix tmp = eta.transpose() * eta; + SquareMatrix tmp = eta.transpose() * eta; trEta = tmp.trace(); barostat_kinetic = NkBT * tb2 * trEta /(2.0 * OOPSEConstant::energyConvert); @@ -106,8 +106,8 @@ namespace oopse { int i,j,k; Mat3x3d scaleMat; - double eta2ij, scaleFactor; - double bigScale, smallScale, offDiagMax; + RealType eta2ij, scaleFactor; + RealType bigScale, smallScale, offDiagMax; Mat3x3d hm; Mat3x3d hmnew;