1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 2015, by the GROMACS development team, led by 5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 6 * and including many others, as listed in the AUTHORS file in the 7 * top-level source directory and at http://www.gromacs.org. 8 * 9 * GROMACS is free software; you can redistribute it and/or 10 * modify it under the terms of the GNU Lesser General Public License 11 * as published by the Free Software Foundation; either version 2.1 12 * of the License, or (at your option) any later version. 13 * 14 * GROMACS is distributed in the hope that it will be useful, 15 * but WITHOUT ANY WARRANTY; without even the implied warranty of 16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 17 * Lesser General Public License for more details. 18 * 19 * You should have received a copy of the GNU Lesser General Public 20 * License along with GROMACS; if not, see 21 * http://www.gnu.org/licenses, or write to the Free Software Foundation, 22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 23 * 24 * If you want to redistribute modifications to GROMACS, please 25 * consider that scientific software is very special. Version 26 * control is crucial - bugs must be traceable. We will be happy to 27 * consider code for inclusion in the official distribution, but 28 * derived work must not be called official GROMACS. Details are found 29 * in the README & COPYING files - if they are missing, get the 30 * official version at http://www.gromacs.org. 31 * 32 * To help us fund GROMACS development, we humbly ask that you cite 33 * the research papers on the package. Check out http://www.gromacs.org. 34 */ 35 /*! \libinternal \file 36 * \brief 37 * Declares routines to invert 3x3 matrices 38 * 39 * \author Mark Abraham <mark.j.abraham@gmail.com> 40 * \ingroup module_math 41 * \inlibraryapi 42 */ 43 #ifndef GMX_MATH_INVERTMATRIX_H 44 #define GMX_MATH_INVERTMATRIX_H 45 46 #include "gromacs/math/vec.h" 47 #include "gromacs/utility/basedefinitions.h" 48 49 namespace gmx 50 { 51 52 /*! \brief Invert a simulation-box matrix in \c src, return in \c dest 53 * 54 * This routine assumes that src is a simulation-box matrix, i.e. has 55 * zeroes in the upper-right triangle. A fatal error occurs if the 56 * product of the leading diagonal is too small. The inversion can be 57 * done "in place", i.e \c src and \c dest can be the same matrix. 58 */ 59 void invertBoxMatrix(const matrix src, matrix dest); 60 61 /*! \brief Invert a general 3x3 matrix in \c src, return in \c dest 62 * 63 * A fatal error occurs if the determinant is too small. \c src and 64 * \c dest cannot be the same matrix. 65 */ 66 void invertMatrix(const matrix src, matrix dest); 67 68 } // namespace gmx 69 70 #endif 71