/* * This file is part of the GROMACS molecular simulation package. * * Copyright (c) 2011,2012,2013,2014, 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. */ %Exception std::out_of_range(SIP_IndexError) { %TypeHeaderCode #include %End %RaiseCode SIP_BLOCK_THREADS PyErr_SetString(PyExc_IndexError, sipExceptionRef.what()); SIP_UNBLOCK_THREADS %End }; template class RealVector /NoDefaultCtors/ { %TypeHeaderCode #include "vec.h" %End public: T x; T y; T z; T operator[] (unsigned int i) throw (std::out_of_range); PyObject* __str__(); %MethodCode size_t size = PyOS_snprintf(NULL, 0, "Vector [%f, %f, %f]", sipCpp->x, sipCpp->y, sipCpp->z); char str[size + 1]; PyOS_snprintf(str, size + 1, "Vector [%f, %f, %f]", sipCpp->x, sipCpp->y, sipCpp->z); return PyUnicode_FromString(str); %End }; template class Array /NoDefaultCtors/ { %TypeHeaderCode #include "vec.h" %End public: Adaptor operator[] (unsigned int i) throw (std::out_of_range); SIP_SSIZE_T __len__(); %MethodCode sipRes = sipCpp->len(); %End }; class Matrix /NoDefaultCtors/ { %TypeHeaderCode #include "vec.h" %End public: py_rvec __getitem__(int) throw (std::out_of_range); %MethodCode try { sipRes = new py_rvec(sipCpp->get(a0)); } catch (const std::out_of_range &e) { sipIsErr = 1; SIP_BLOCK_THREADS PyErr_SetString(PyExc_IndexError, e.what()); SIP_UNBLOCK_THREADS } %End double __getitem__(SIP_PYTUPLE) throw (std::out_of_range); %MethodCode size_t i, j; if (PyArg_ParseTuple(a0, "nn", &i, &j)) try { sipRes = sipCpp->get(i, j); } catch (const std::out_of_range &e) { sipIsErr = 1; SIP_BLOCK_THREADS PyErr_SetString(PyExc_IndexError, e.what()); SIP_UNBLOCK_THREADS } else sipIsErr = 1; %End }; typedef double* rvec; typedef double* dvec; typedef double** matrix; typedef double** tensor; typedef int* ivec; typedef int** imatrix; typedef RealVector py_rvec; typedef Array rvecs;