/* * 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. */ %Module gromacs.TrajectoryAnalysis %DefaultEncoding "UTF-8" %Import options/Options.sip %Import topology/Topology.sip %Include definitions.sip %Include analysissettings.sip %Include analysismodule.sip %ModuleCode #include "gromacs/trajectoryanalysis/analysismodule.h" #include "gromacs/trajectoryanalysis/cmdlinerunner.h" #include "gromacs/utility/exceptions.h" class PyFactory : public gmx::TrajectoryAnalysisCommandLineRunner::ModuleFactoryFunctor { public: PyFactory(PyObject *mod) : mod(mod) {} ; gmx::TrajectoryAnalysisModulePointer operator () () { int iserr = 0; int can = sipCanConvertToType(mod, sipType_TrajectoryAnalysisModule, 0); // TODO: throw if can't gmx::TrajectoryAnalysisModule *module = (gmx::TrajectoryAnalysisModule*) sipConvertToType( mod, sipType_TrajectoryAnalysisModule, NULL, 0, NULL, &iserr); return TrajectoryAnalysisModulePointer(module); } private: PyObject *mod; }; void runAsMain(PyObject *mod, PyObject *py_argv) { int argc = PyList_GET_SIZE(py_argv); char **argv = new char *[argc + 1]; // Convert the list. for (int a = 0; a < argc; ++a) { PyObject *arg_obj = PyList_GET_ITEM(py_argv, a); const char *arg = sipString_AsLatin1String(&arg_obj); if (arg) { arg = strdup(arg); Py_DECREF(arg_obj); } else { arg = "unknown"; } argv[a] = const_cast(arg); } argv[argc] = NULL; PyFactory factory(mod); TrajectoryAnalysisCommandLineRunner::runAsMain(argc, argv, &factory); } %End void runAsMain(SIP_PYOBJECT mod, SIP_PYLIST argv);