--- trunk/src/math/Vector3.hpp 2009/11/25 20:02:06 1390 +++ trunk/src/math/Vector3.hpp 2013/06/16 15:15:42 1879 @@ -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). */ /** @@ -87,37 +88,37 @@ namespace OpenMD { } /** - * Retunrs reference of the first element of Vector3. + * Returns reference of the first element of Vector3. * @return reference of the first element of Vector3 */ inline Real& x() { return this->data_[0];} /** - * Retunrs the first element of Vector3. + * Returns the first element of Vector3. * @return the first element of Vector3 */ inline Real x() const { return this->data_[0];} /** - * Retunrs reference of the second element of Vector3. + * Returns reference of the second element of Vector3. * @return reference of the second element of Vector3 */ inline Real& y() { return this->data_[1];} /** - * Retunrs the second element of Vector3. + * Returns the second element of Vector3. * @return c the second element of Vector3 */ inline Real y() const { return this->data_[1];} /** - * Retunrs reference of the third element of Vector3. + * Returns reference of the third element of Vector3. * @return reference of the third element of Vector3 */ inline Real& z() { return this->data_[2];} /** - * Retunrs the third element of Vector3. + * Returns the third element of Vector3. * @return f the third element of Vector3 */ inline Real z() const { return this->data_[2];} @@ -129,10 +130,9 @@ namespace OpenMD { * @param v1 first vector * @param v2 second vector * @return the cross product of v1 and v2 - * @see #vector::dot */ template - Vector3 cross( const Vector3& v1, const Vector3& v2 ) { + inline Vector3 cross( const Vector3& v1, const Vector3& v2 ) { Vector3 result; result.x() = v1.y() * v2.z() - v1.z() * v2.y(); @@ -142,6 +142,19 @@ namespace OpenMD { return result; } + + /** + * Returns the linear indexing for integer vectors. Compare to + * Rapaport's VLinear + * + * @param p first vector + * @param s second vector + */ + template + inline Real Vlinear( const Vector3& p, const Vector3& s ) { + return (p.z() * s.y() + p.y()) * s.x() + p.x(); + } + typedef Vector3 Vector3i; typedef Vector3 Vector3d; @@ -149,8 +162,8 @@ namespace OpenMD { const Vector3d V3Zero(0.0 , 0.0, 0.0); const Vector3d V3X( 1.0, 0.0, 0.0 ) ; const Vector3d V3Y( 0.0, 1.0, 0.0 ) ; - const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; - + const Vector3d V3Z ( 0.0, 0.0, 1.0 ) ; + } #endif