src/gromacs/fileio/oenv.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   9  * and including many others, as listed in the AUTHORS file in the
  10  * top-level source directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "gromacs/fileio/oenv.h"
  41
  42 #include "gromacs/utility/enumerationhelpers.h"
  43 #include "gromacs/utility/exceptions.h"
  44 #include "gromacs/utility/programcontext.h"
  45 #include "gromacs/utility/smalloc.h"
  46 #include "gromacs/utility/stringutil.h"
  47
  48 struct gmx_output_env_t
  49 {
  50     explicit gmx_output_env_t(const gmx::IProgramContext& context) :
  51         programContext(context),
  52         timeUnit(gmx::TimeUnit::Picoseconds),
  53         view(FALSE),
  54         xvgFormat(XvgFormat::None),
  55         verbosity(0),
  56         trajectory_io_verbosity(0)
  57     {
  58     }
  59
  60
  61     const gmx::IProgramContext& programContext;
  62
  63     /* the time unit, enum defined in timeunitmanager.h */
  64     gmx::TimeUnit timeUnit;
  65     /* view of file requested */
  66     gmx_bool view;
  67     /* xvg output format, enum defined in oenv.h */
  68     XvgFormat xvgFormat;
  69     /* The level of verbosity for this program */
  70     int verbosity;
  71     /* The level of verbosity during trajectory I/O. Default=1, quiet=0. */
  72     int trajectory_io_verbosity;
  73 };
  74
  75 /* The source code in this file should be thread-safe.
  76       Please keep it that way. */
  77
  78 /******************************************************************
  79  *
  80  *             T R A J E C T O R Y   S T U F F
  81  *
  82  ******************************************************************/
  83
  84 /* read only time names */
  85 static const gmx::EnumerationArray<gmx::TimeUnit, real> c_picosecondsInTimeUnit = {
  86     { real(1e3), real(1), real(1e-3), real(1e-6), real(1e-9), real(1e-12) }
  87 };
  88 static const gmx::EnumerationArray<gmx::TimeUnit, real> c_timeUnitsInPicoseconds = {
  89     { real(1e-3), real(1), real(1e3), real(1e6), real(1e9), real(1e12) }
  90 };
  91 static const gmx::EnumerationArray<gmx::TimeUnit, const char*> c_timeUnitNames = {
  92     { "fs", "ps", "ns", "us", "ms", "s" }
  93 };
  94 static const gmx::EnumerationArray<gmx::TimeUnit, const char*> c_timeUnitNamesForXvgr = {
  95     { "fs", "ps", "ns", "\\mus", "ms", "s" }
  96 };
  97
  98
  99 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
 100
 101 void output_env_init(gmx_output_env_t**          oenvp,
 102                      const gmx::IProgramContext& context,
 103                      gmx::TimeUnit               tmu,
 104                      gmx_bool                    view,
 105                      XvgFormat                   xvgFormat,
 106                      int                         verbosity)
 107 {
 108     try
 109     {
 110         gmx_output_env_t* oenv        = new gmx_output_env_t(context);
 111         *oenvp                        = oenv;
 112         oenv->timeUnit                = tmu;
 113         oenv->view                    = view;
 114         oenv->xvgFormat               = xvgFormat;
 115         oenv->verbosity               = verbosity;
 116         const char* env               = getenv("GMX_TRAJECTORY_IO_VERBOSITY");
 117         oenv->trajectory_io_verbosity = (env != nullptr ? strtol(env, nullptr, 10) : 1);
 118     }
 119     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 120 }
 121
 122 void output_env_init_default(gmx_output_env_t** oenvp)
 123 {
 124     try
 125     {
 126         gmx_output_env_t* oenv = new gmx_output_env_t(gmx::getProgramContext());
 127         *oenvp                 = oenv;
 128     }
 129     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 130 }
 131
 132 void output_env_done(gmx_output_env_t* oenv)
 133 {
 134     delete oenv;
 135 }
 136
 137
 138 int output_env_get_verbosity(const gmx_output_env_t* oenv)
 139 {
 140     return oenv->verbosity;
 141 }
 142
 143 int output_env_get_trajectory_io_verbosity(const gmx_output_env_t* oenv)
 144 {
 145     return oenv->trajectory_io_verbosity;
 146 }
 147
 148 std::string output_env_get_time_unit(const gmx_output_env_t* oenv)
 149 {
 150     return c_timeUnitNames[oenv->timeUnit];
 151 }
 152
 153 std::string output_env_get_time_label(const gmx_output_env_t* oenv)
 154 {
 155     return gmx::formatString("Time (%s)", c_timeUnitNames[oenv->timeUnit]);
 156 }
 157
 158 std::string output_env_get_xvgr_tlabel(const gmx_output_env_t* oenv)
 159 {
 160     return gmx::formatString("Time (%s)", c_timeUnitNamesForXvgr[oenv->timeUnit]);
 161 }
 162
 163 real output_env_get_time_factor(const gmx_output_env_t* oenv)
 164 {
 165     return c_picosecondsInTimeUnit[oenv->timeUnit];
 166 }
 167
 168 real output_env_get_time_invfactor(const gmx_output_env_t* oenv)
 169 {
 170     return c_timeUnitsInPicoseconds[oenv->timeUnit];
 171 }
 172
 173 real output_env_conv_time(const gmx_output_env_t* oenv, real time)
 174 {
 175     return time * c_picosecondsInTimeUnit[oenv->timeUnit];
 176 }
 177
 178 void output_env_conv_times(const gmx_output_env_t* oenv, int n, real* time)
 179 {
 180     int    i;
 181     double fact = c_picosecondsInTimeUnit[oenv->timeUnit];
 182
 183     if (fact != 1.)
 184     {
 185         for (i = 0; i < n; i++)
 186         {
 187             time[i] *= fact;
 188         }
 189     }
 190 }
 191
 192 gmx_bool output_env_get_view(const gmx_output_env_t* oenv)
 193 {
 194     return oenv->view;
 195 }
 196
 197 XvgFormat output_env_get_xvg_format(const gmx_output_env_t* oenv)
 198 {
 199     return oenv->xvgFormat;
 200 }
 201
 202 const char* output_env_get_program_display_name(const gmx_output_env_t* oenv)
 203 {
 204     const char* displayName = nullptr;
 205
 206     try
 207     {
 208         displayName = oenv->programContext.displayName();
 209     }
 210     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 211
 212     return displayName;
 213 }
 214
 215 const gmx::IProgramContext& output_env_get_program_context(const gmx_output_env_t* oenv)
 216 {
 217     return oenv->programContext;
 218 }