/* * 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. */ class SelectionPosition /NoDefaultCtors/ { %TypeHeaderCode #include "gromacs/selection/selection.h" using namespace gmx; %End public: // e_index_t type(); // const rvec& x(); // const rvec& v(); // const rvec& f(); double mass(); double charge(); int atomCount(); // ConstArrayRef atomIndices(); bool selected(); int refId(); int mappedId(); }; class Selection { %TypeHeaderCode #include "gromacs/selection/selection.h" using namespace gmx; %End public: bool isValid(); bool __eq__(const Selection&); bool __ne__(const Selection&); const char* name(); const char* selectionText(); bool isDynamic(); bool hasOnlyAtoms(); int atomCount(); // ConstArrayRef atomIndices(); int posCount(); SelectionPosition position(int); // ConstArrayRef coordinates(); bool hasVelocities(); // ConstArrayRef velocities(); bool hasForces(); // ConstArrayRef forces(); // ConstArrayRef masses(); // ConstArrayRef charges(); // ConstArrayRef refIds(); // ConstArrayRef mappedIds(); bool isCoveredFractionDynamic(); double coveredFraction(); // bool initCoveredFraction(e_coverfrac_t); void setEvaluateVelocities(bool); void setEvaluateForces(bool); void setOriginalId(int, int); };