--- trunk/src/math/DynamicRectMatrix.hpp 2006/02/22 20:35:16 891 +++ branches/development/src/math/DynamicRectMatrix.hpp 2012/10/22 20:42:10 1808 @@ -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 +28,16 @@ * 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). + * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ /** @@ -52,7 +53,7 @@ #include #include "math/DynamicVector.hpp" -namespace oopse { +namespace OpenMD { /** * @class DynamicRectMatrix DynamicRectMatrix.hpp "math/DynamicRectMatrix.hpp" @@ -66,6 +67,12 @@ namespace oopse { typedef DynamicRectMatrix SelfType; /** default constructor */ + DynamicRectMatrix(){ + nrow_ = 0; + ncol_ = 0; + data_ = NULL; + } + DynamicRectMatrix(int nrow, int ncol) { allocate(nrow, ncol); @@ -226,7 +233,7 @@ namespace oopse { /** * Tests if this matrix is identical to matrix m * @return true if this matrix is equal to the matrix m, return false otherwise - * @m matrix to be compared + * @param m matrix to be compared * * @todo replace operator == by template function equal */ @@ -243,7 +250,7 @@ namespace oopse { /** * Tests if this matrix is not equal to matrix m * @return true if this matrix is not equal to the matrix m, return false otherwise - * @m matrix to be compared + * @param m matrix to be compared */ bool operator !=(const DynamicRectMatrix m) { return !(*this == m); @@ -433,19 +440,19 @@ namespace oopse { unsigned int nrow_; unsigned int ncol_; private: - void allocate(int nrow, int ncol) { - nrow_ = nrow; - ncol_ = ncol; - data_ = new Real*[nrow_]; - for (int i = 0; i < nrow_; ++i) - data_[i] = new Real[ncol_]; + void allocate( int nrow, int ncol ) { + nrow_ = (unsigned int) nrow; + ncol_ = (unsigned int) ncol; + data_ = new Real*[nrow_]; + for (unsigned int i = 0; i < nrow_; ++i) + data_[i] = new Real[ncol_]; } - + void deallocate() { - for (int i = 0; i < nrow_; ++i) + for (unsigned int i = 0; i < nrow_; ++i) delete data_[i]; delete []data_; - + nrow_ = 0; ncol_ = 0; data_ = NULL;