--- trunk/src/math/DynamicVector.hpp 2006/02/22 20:35:16 891 +++ trunk/src/math/DynamicVector.hpp 2009/11/25 20:02:06 1390 @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,6 +28,15 @@ * arising out of the use of or inability to use software, even if the * University of Notre Dame has been advised of the possibility of * such damages. + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [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). */ /** @@ -56,7 +56,7 @@ #include #include -namespace oopse { +namespace OpenMD { /** * @class DynamicVector DynamicVector.hpp "math/DynamicVector.hpp" @@ -126,7 +126,14 @@ namespace oopse { DynamicVector(_InputIterator first, _InputIterator last, const allocator_type& alloc = allocator_type()) : std::vector(first, last, alloc) {} - + + inline Real operator()(unsigned int i) const{ + return (*this)[i]; + } + + inline Real& operator()(unsigned int i){ + return (*this)[i]; + } /** * Tests if this vetor is equal to other vector * @return true if equal, otherwise return false @@ -287,7 +294,7 @@ namespace oopse { len = length(); - //if (len < oopse:epsilon) + //if (len < OpenMD::NumericConstant::epsilon) // throw(); *this /= len; @@ -300,6 +307,15 @@ namespace oopse { inline bool isNormalized() { return equal(lengthSquare(), 1.0); } + + template + void getSubVector(unsigned int beginning, VectorType& v) { + assert(beginning + v.size() -1 <= this->size()); + + for (unsigned int i = 0; i < v.size(); ++i) + v(i) = (*this)[beginning+i]; + } + };