/* * 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. */ %ModuleCode #include "gromacs/options/basicoptions.h" #include "gromacs/utility/gmxassert.h" #include #include #include class PyOptionsHolder { public: class DuplicateOption : public std::exception { public: virtual const char* what() const noexcept { return "This option is already defined"; } }; gmx::DoubleOption doubleOption(const char *name, double def = 0) { if (storage.count(name)) throw DuplicateOption(); double *store = new double; *store = def; gmx::DoubleOption option(name); option.store(store); storage[name] = {store, "d"}; return option; } PyObject* get_value(const char *name) { if (!storage.count(name)) return NULL; option_value v = storage[name]; switch (*v.type) { case 'd': return sipBuildResult(NULL, v.type, *((double*) v.value)); break; } GMX_ASSERT(false, "Some type is not handled in PyOptionsHolder.get_value"); return NULL; } // TODO: destructor (need to handle each type separately) // TODO: support for vector options private: struct option_value { void *value; const char *type; }; std::map storage; }; %End %Exception PyOptionsHolder::DuplicateOption { %RaiseCode SIP_BLOCK_THREADS; PyErr_SetString(PyExc_ValueError, sipExceptionRef.what()); SIP_UNBLOCK_THREADS; %End }; class PyOptionsHolder { %TypeHeaderCode #include "gromacs/options/basicoptions.h" %End public: DoubleOption doubleOption(const char *name, double def = 0) throw (PyOptionsHolder::DuplicateOption); SIP_PYOBJECT __getitem__(const char *name); %MethodCode sipRes = sipCpp->get_value(a0); if (!sipRes) { SIP_BLOCK_THREADS; PyErr_SetString(PyExc_KeyError, "Invalid option name"); SIP_UNBLOCK_THREADS; sipIsErr = 1; } %End };