--- branches/development/src/brains/SimInfo.cpp 2011/08/04 20:04:35 1601 +++ branches/development/src/brains/SimInfo.cpp 2012/01/06 19:03:05 1668 @@ -36,7 +36,8 @@ * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). - * [4] Vardeman & Gezelter, in progress (2009). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ /** @@ -60,6 +61,9 @@ #include "io/ForceFieldOptions.hpp" #include "UseTheForce/ForceField.hpp" #include "nonbonded/SwitchingFunction.hpp" +#ifdef IS_MPI +#include +#endif using namespace std; namespace OpenMD { @@ -1190,7 +1194,7 @@ namespace OpenMD { det = intTensor.determinant(); sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_; - volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det); + volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(det); return; } @@ -1206,7 +1210,7 @@ namespace OpenMD { detI = intTensor.determinant(); sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_; - volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI); + volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,geomCnst)*sqrt(detI); return; } /*