/* * 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 TrajectoryAnalysisSettings { %TypeHeaderCode #include using namespace gmx; %End public: enum { efRequireTop = 1, efUseTopX = 2, efNoUserPBC = 16, efNoUserRmPBC = 32 }; TrajectoryAnalysisSettings(); /* const TimeUnitManager& timeUnitManager() const; TimeUnit timeUnit(); const AnalysisDataPlotSettings& plotSettings() const; */ unsigned long flags() const; bool hasFlag(unsigned long flag) const; bool hasPBC() const; bool hasRmPBC() const; int frflags() const; void setFlags(unsigned long flags); void setFlag(unsigned long flag, bool bSet = true); void setPBC(bool bPBC); void setRmPBC(bool bRmPBC); void setFrameFlags(int frflags); private: TrajectoryAnalysisSettings(const TrajectoryAnalysisSettings &other); }; class TopologyInformation { %TypeHeaderCode #include using namespace gmx; %End public: bool hasTopology() const; bool hasFullTopology() const; t_topology* topology() const; private: TopologyInformation(const TopologyInformation &other); ~TopologyInformation(); };