--- trunk/src/math/SquareMatrix3.hpp 2011/08/12 14:37:25 1610 +++ trunk/src/math/SquareMatrix3.hpp 2014/05/31 22:35:05 2000 @@ -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). */ /** @@ -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 @@ -121,7 +125,7 @@ namespace OpenMD { * Sets this matrix to a rotation matrix by three euler angles * @param phi * @param theta - * @psi theta + * @param psi */ void setupRotMat(Real phi, Real theta, Real psi) { Real sphi, stheta, spsi; @@ -187,7 +191,6 @@ namespace OpenMD { } - /** * Returns the quaternion from this rotation matrix * @return the quaternion from this rotation matrix @@ -566,6 +569,9 @@ namespace OpenMD { typedef SquareMatrix3 Mat3x3d; typedef SquareMatrix3 RotMat3x3d; + const Mat3x3d M3Zero(0.0); + + } //namespace OpenMD #endif // MATH_SQUAREMATRIX_HPP