--- trunk/src/integrators/NPTi.cpp 2004/09/24 04:16:43 2 +++ trunk/src/integrators/NPTi.cpp 2004/10/21 16:22:01 132 @@ -1,16 +1,16 @@ #include -#include "Atom.hpp" -#include "SRI.hpp" -#include "AbstractClasses.hpp" -#include "SimInfo.hpp" -#include "ForceFields.hpp" -#include "Thermo.hpp" -#include "ReadWrite.hpp" -#include "Integrator.hpp" -#include "simError.h" +#include "primitives/Atom.hpp" +#include "primitives/SRI.hpp" +#include "primitives/AbstractClasses.hpp" +#include "brains/SimInfo.hpp" +#include "UseTheForce/ForceFields.hpp" +#include "brains/Thermo.hpp" +#include "io/ReadWrite.hpp" +#include "integrators/Integrator.hpp" +#include "utils/simError.h" #ifdef IS_MPI -#include "mpiSimulation.hpp" +#include "brains/mpiSimulation.hpp" #endif // Basic isotropic thermostating and barostating via the Melchionna @@ -27,7 +27,7 @@ template NPTi::NPTi ( SimInfo *theInfo, T( theInfo, the_ff ) { GenericData* data; - DoubleArrayData * etaValue; + DoubleVectorGenericData * etaValue; vector etaArray; eta = 0.0; @@ -37,11 +37,10 @@ template NPTi::NPTi ( SimInfo *theInfo, // retrieve eta from simInfo if data = info->getProperty(ETAVALUE_ID); if(data){ - etaValue = dynamic_cast(data); + etaValue = dynamic_cast(data); if(etaValue){ - etaArray = etaValue->getData(); - eta = etaArray[0]; + eta = (*etaValue)[0]; oldEta = eta; } }