src/gromacs/coordinateio/outputadapters/setforces.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2019, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*!\internal
  36  * \file
  37  * \brief
  38  * Implements setforce class.
  39  *
  40  * \author Paul Bauer <paul.bauer.q@gmail.com>
  41  * \ingroup module_coordinateio
  42  */
  43
  44 #include "gmxpre.h"
  45
  46 #include "setforces.h"
  47
  48 #include "gromacs/trajectory/trajectoryframe.h"
  49 #include "gromacs/utility/exceptions.h"
  50
  51 namespace gmx
  52 {
  53
  54 void SetForces::checkAbilityDependencies(unsigned long abilities) const
  55 {
  56     if ((abilities & convertFlag(moduleRequirements_)) == 0U)
  57     {
  58         std::string errorMessage =
  59                 "Output file type does not support writing forces. "
  60                 "Only TNG and TRR support this output.";
  61         GMX_THROW(InconsistentInputError(errorMessage.c_str()));
  62     }
  63 }
  64
  65 void SetForces::processFrame(const int /*framenumber*/, t_trxframe* input)
  66 {
  67     switch (force_)
  68     {
  69         case (ChangeSettingType::Never):
  70             input->bF = false;
  71             input->f  = nullptr;
  72             break;
  73         case (ChangeSettingType::Always):
  74             if (!input->bF)
  75             {
  76                 GMX_THROW(InconsistentInputError(
  77                         "Force output requested but current frame has no forces"));
  78             }
  79             break;
  80         default: GMX_THROW(InconsistentInputError("Value for force flag is not supported"));
  81     }
  82 }
  83
  84 } // namespace gmx