/* * This file is part of the GROMACS molecular simulation package. * * Copyright (c) 2014, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. * * GROMACS is free software; you can redistribute it and/or * modify it under the terms of the GNU Lesser General Public License * as published by the Free Software Foundation; either version 2.1 * of the License, or (at your option) any later version. * * GROMACS is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public * License along with GROMACS; if not, see * http://www.gnu.org/licenses, or write to the Free Software Foundation, * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. * * If you want to redistribute modifications to GROMACS, please * consider that scientific software is very special. Version * control is crucial - bugs must be traceable. We will be happy to * consider code for inclusion in the official distribution, but * derived work must not be called official GROMACS. Details are found * in the README & COPYING files - if they are missing, get the * official version at http://www.gromacs.org. * * To help us fund GROMACS development, we humbly ask that you cite * the research papers on the package. Check out http://www.gromacs.org. */ struct t_topology { %TypeHeaderCode #include %End SIP_PYOBJECT name /NoSetter/ { // Name of the topology %GetCode // name is stored as char**, when the outer pointer is null, let sip wrap it as None sipPy = sipBuildResult(NULL, "A", (sipCpp->name) ? *(sipCpp->name) : NULL); %End }; //t_idef idef; [> The interaction function definition <] t_atoms atoms; /* The atoms */ //t_atomtypes atomtypes; [> Atomtype properties <] //t_block cgs; [> The charge groups <] //t_block mols; [> The molecules <] //t_blocka excls; [> The exclusions <] //t_symtab symtab; [> The symbol table <] };