--- trunk/src/math/RectMatrix.hpp 2005/04/15 22:04:00 507 +++ trunk/src/math/RectMatrix.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). */ /** @@ -52,7 +52,7 @@ #include #include "Vector.hpp" -namespace oopse { +namespace OpenMD { /** * @class RectMatrix RectMatrix.hpp "math/RectMatrix.hpp" @@ -151,7 +151,7 @@ namespace oopse { Vector getRow(unsigned int row) { Vector v; - for (unsigned int i = 0; i < Row; i++) + for (unsigned int i = 0; i < Col; i++) v[i] = this->data_[row][i]; return v; @@ -164,7 +164,7 @@ namespace oopse { */ void setRow(unsigned int row, const Vector& v) { - for (unsigned int i = 0; i < Row; i++) + for (unsigned int i = 0; i < Col; i++) this->data_[row][i] = v[i]; } @@ -176,7 +176,7 @@ namespace oopse { Vector getColumn(unsigned int col) { Vector v; - for (unsigned int j = 0; j < Col; j++) + for (unsigned int j = 0; j < Row; j++) v[j] = this->data_[j][col]; return v; @@ -189,7 +189,7 @@ namespace oopse { */ void setColumn(unsigned int col, const Vector& v){ - for (unsigned int j = 0; j < Col; j++) + for (unsigned int j = 0; j < Row; j++) this->data_[j][col] = v[j]; } @@ -389,7 +389,30 @@ namespace oopse { return result; } - + + template + void setSubMatrix(unsigned int beginRow, unsigned int beginCol, const MatrixType& m) { + assert(beginRow + m.getNRow() -1 <= getNRow()); + assert(beginCol + m.getNCol() -1 <= getNCol()); + + for (unsigned int i = 0; i < m.getNRow(); ++i) + for (unsigned int j = 0; j < m.getNCol(); ++j) + this->data_[beginRow+i][beginCol+j] = m(i, j); + } + + template + void getSubMatrix(unsigned int beginRow, unsigned int beginCol, MatrixType& m) { + assert(beginRow + m.getNRow() -1 <= getNRow()); + assert(beginCol + m.getNCol() - 1 <= getNCol()); + + for (unsigned int i = 0; i < m.getNRow(); ++i) + for (unsigned int j = 0; j < m.getNCol(); ++j) + m(i, j) = this->data_[beginRow+i][beginCol+j]; + } + + unsigned int getNRow() const {return Row;} + unsigned int getNCol() const {return Col;} + protected: Real data_[Row][Col]; };