--- trunk/src/math/SquareMatrix3.hpp 2009/11/25 20:02:06 1390 +++ trunk/src/math/SquareMatrix3.hpp 2012/08/22 02:28:28 1782 @@ -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). */ /** @@ -47,6 +48,8 @@ */ #ifndef MATH_SQUAREMATRIX3_HPP #define MATH_SQUAREMATRIX3_HPP +#include "config.h" +#include #include #include "Quaternion.hpp" #include "SquareMatrix.hpp" @@ -109,6 +112,7 @@ namespace OpenMD { return *this; } + /** * Sets this matrix to a rotation matrix by three euler angles * @ param euler @@ -185,7 +189,6 @@ namespace OpenMD { } - /** @@ -417,7 +420,7 @@ namespace OpenMD { Vector3 v_maxI, v_k, v_j; // diagonalize using Jacobi - jacobi(a, w, v); + SquareMatrix3::jacobi(a, w, v); // if all the eigenvalues are the same, return identity matrix if (w[0] == w[1] && w[0] == w[2] ) { v = SquareMatrix3::identity();