1 /* 2 * This file is part of the GROMACS molecular simulation package. 3 * 4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands. 5 * Copyright (c) 2001-2004, The GROMACS development team. 6 * Copyright (c) 2010,2014,2018,2019, by the GROMACS development team, led by 7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, 8 * and including many others, as listed in the AUTHORS file in the 9 * top-level source directory and at http://www.gromacs.org. 10 * 11 * GROMACS is free software; you can redistribute it and/or 12 * modify it under the terms of the GNU Lesser General Public License 13 * as published by the Free Software Foundation; either version 2.1 14 * of the License, or (at your option) any later version. 15 * 16 * GROMACS is distributed in the hope that it will be useful, 17 * but WITHOUT ANY WARRANTY; without even the implied warranty of 18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 19 * Lesser General Public License for more details. 20 * 21 * You should have received a copy of the GNU Lesser General Public 22 * License along with GROMACS; if not, see 23 * http://www.gnu.org/licenses, or write to the Free Software Foundation, 24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. 25 * 26 * If you want to redistribute modifications to GROMACS, please 27 * consider that scientific software is very special. Version 28 * control is crucial - bugs must be traceable. We will be happy to 29 * consider code for inclusion in the official distribution, but 30 * derived work must not be called official GROMACS. Details are found 31 * in the README & COPYING files - if they are missing, get the 32 * official version at http://www.gromacs.org. 33 * 34 * To help us fund GROMACS development, we humbly ask that you cite 35 * the research papers on the package. Check out http://www.gromacs.org. 36 */ 37 #ifndef GMX_CONFORMATION_UTILITIES_H 38 #define GMX_CONFORMATION_UTILITIES_H 39 40 #include "gromacs/math/vectypes.h" 41 #include "gromacs/utility/basedefinitions.h" 42 #include "gromacs/utility/real.h" 43 44 void rotate_conf(int natom, rvec* x, rvec* v, real alfa, real beta, real gamma); 45 /*rotate() rotates a configuration alfa degrees around the x_axis and beta degrees around the y_axis, *v can be NULL */ 46 47 void make_new_box(int natoms, rvec* x, matrix box, const rvec box_space, gmx_bool bCenter); 48 /* Generates a box around a configuration, box_space is optional extra 49 * space around it. If bCenter then coordinates will be centered in 50 * the generated box 51 */ 52 53 #endif 54