--- trunk/src/hydrodynamics/HydroProp.cpp 2009/11/25 20:02:06 1390 +++ branches/development/src/hydrodynamics/HydroProp.cpp 2013/05/17 14:41:42 1875 @@ -35,8 +35,9 @@ * * [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). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). + * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ #include "hydrodynamics/HydroProp.hpp" @@ -45,17 +46,17 @@ namespace OpenMD { namespace OpenMD { - HydroProp::HydroProp(){ - hasCOR = false; - hasXi = false; + HydroProp::HydroProp() : hasCOR(false), hasXi(false) { } - HydroProp::HydroProp(Vector3d cor, Mat6x6d Xi, Mat6x6d D) : cor_(cor), Xi_(Xi), D_(D){ - hasCOR = true; - hasXi = true; + HydroProp::HydroProp(Vector3d cor, Mat6x6d Xi, Mat6x6d D) : cor_(cor), + Xi_(Xi), D_(D), + hasCOR(true), + hasXi(true) { } - HydroProp::HydroProp(const std::string frictionLine) { + HydroProp::HydroProp(const std::string &frictionLine) : hasCOR(false), + hasXi(false) { StringTokenizer tokenizer(frictionLine); if (tokenizer.countTokens() >= 40) { @@ -64,6 +65,8 @@ namespace OpenMD { cor_[1] = tokenizer.nextTokenAsDouble(); cor_[2] = tokenizer.nextTokenAsDouble(); + hasCOR = true; + Xitt_(0,0) = tokenizer.nextTokenAsDouble(); Xitt_(0,1) = tokenizer.nextTokenAsDouble(); Xitt_(0,2) = tokenizer.nextTokenAsDouble(); @@ -109,6 +112,8 @@ namespace OpenMD { Xi_.setSubMatrix(3, 0, Xitr_); Xi_.setSubMatrix(3, 3, Xirr_); + hasXi = true; + CholeskyDecomposition(Xi_, S_); }