--- trunk/src/math/SquareMatrix3.hpp 2009/11/13 20:18:11 1389 +++ trunk/src/math/SquareMatrix3.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 "SquareMatrix.hpp" #include "Vector3.hpp" #include "utils/NumericConstant.hpp" -namespace oopse { +namespace OpenMD { template class SquareMatrix3 : public SquareMatrix { @@ -321,12 +321,12 @@ namespace oopse { SquareMatrix3 inverse() const { SquareMatrix3 m; RealType det = determinant(); - if (fabs(det) <= oopse::epsilon) { + if (fabs(det) <= OpenMD::epsilon) { //"The method was called on a matrix with |determinant| <= 1e-6.", //"This is a runtime or a programming error in your application."); std::vector zeroDiagElementIndex; for (int i =0; i < 3; ++i) { - if (fabs(this->data_[i][i]) <= oopse::epsilon) { + if (fabs(this->data_[i][i]) <= OpenMD::epsilon) { zeroDiagElementIndex.push_back(i); } } @@ -349,8 +349,8 @@ namespace oopse { /* for(std::vector::iterator iter = zeroDiagElementIndex.begin(); iter != zeroDiagElementIndex.end() ++iter) { - if (this->data_[*iter][0] > oopse::epsilon || this->data_[*iter][1] ||this->data_[*iter][2] || - this->data_[0][*iter] > oopse::epsilon || this->data_[1][*iter] ||this->data_[2][*iter] ) { + if (this->data_[*iter][0] > OpenMD::epsilon || this->data_[*iter][1] ||this->data_[*iter][2] || + this->data_[0][*iter] > OpenMD::epsilon || this->data_[1][*iter] ||this->data_[2][*iter] ) { std::cout << "can not inverse matrix" << std::endl; } } @@ -566,6 +566,6 @@ namespace oopse { typedef SquareMatrix3 Mat3x3d; typedef SquareMatrix3 RotMat3x3d; -} //namespace oopse +} //namespace OpenMD #endif // MATH_SQUAREMATRIX_HPP