src/gromacs/fileio/oenv.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "oenv.h"
  40
  41 #include "gromacs/utility/exceptions.h"
  42 #include "gromacs/utility/programcontext.h"
  43 #include "gromacs/utility/smalloc.h"
  44 #include "gromacs/utility/stringutil.h"
  45
  46 struct gmx_output_env_t
  47 {
  48     explicit gmx_output_env_t(const gmx::IProgramContext& context) :
  49         programContext(context),
  50         time_unit(time_ps),
  51         view(FALSE),
  52         xvg_format(exvgNONE),
  53         verbosity(0),
  54         trajectory_io_verbosity(0)
  55     {
  56     }
  57
  58
  59     const gmx::IProgramContext& programContext;
  60
  61     /* the time unit, enum defined in oenv.h */
  62     time_unit_t time_unit;
  63     /* view of file requested */
  64     gmx_bool view;
  65     /* xvg output format, enum defined in oenv.h */
  66     xvg_format_t xvg_format;
  67     /* The level of verbosity for this program */
  68     int verbosity;
  69     /* The level of verbosity during trajectory I/O. Default=1, quiet=0. */
  70     int trajectory_io_verbosity;
  71 };
  72
  73 /* The source code in this file should be thread-safe.
  74       Please keep it that way. */
  75
  76 /******************************************************************
  77  *
  78  *             T R A J E C T O R Y   S T U F F
  79  *
  80  ******************************************************************/
  81
  82 /* read only time names */
  83 /* These must correspond to the time units type time_unit_t in oenv.h */
  84 static const real  timefactors[]     = { real(0),    real(1e3),  real(1),     real(1e-3),
  85                                     real(1e-6), real(1e-9), real(1e-12), real(0) };
  86 static const real  timeinvfactors[]  = { real(0),   real(1e-3), real(1),    real(1e3),
  87                                        real(1e6), real(1e9),  real(1e12), real(0) };
  88 static const char* time_units_str[]  = { nullptr, "fs", "ps", "ns", "us", "ms", "s" };
  89 static const char* time_units_xvgr[] = { nullptr, "fs", "ps", "ns", "\\mus", "ms", "s", nullptr };
  90
  91
  92 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
  93
  94 void output_env_init(gmx_output_env_t**          oenvp,
  95                      const gmx::IProgramContext& context,
  96                      time_unit_t                 tmu,
  97                      gmx_bool                    view,
  98                      xvg_format_t                xvg_format,
  99                      int                         verbosity)
 100 {
 101     try
 102     {
 103         gmx_output_env_t* oenv        = new gmx_output_env_t(context);
 104         *oenvp                        = oenv;
 105         oenv->time_unit               = tmu;
 106         oenv->view                    = view;
 107         oenv->xvg_format              = xvg_format;
 108         oenv->verbosity               = verbosity;
 109         const char* env               = getenv("GMX_TRAJECTORY_IO_VERBOSITY");
 110         oenv->trajectory_io_verbosity = (env != nullptr ? strtol(env, nullptr, 10) : 1);
 111     }
 112     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 113 }
 114
 115 void output_env_init_default(gmx_output_env_t** oenvp)
 116 {
 117     try
 118     {
 119         gmx_output_env_t* oenv = new gmx_output_env_t(gmx::getProgramContext());
 120         *oenvp                 = oenv;
 121     }
 122     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 123 }
 124
 125 void output_env_done(gmx_output_env_t* oenv)
 126 {
 127     delete oenv;
 128 }
 129
 130
 131 int output_env_get_verbosity(const gmx_output_env_t* oenv)
 132 {
 133     return oenv->verbosity;
 134 }
 135
 136 int output_env_get_trajectory_io_verbosity(const gmx_output_env_t* oenv)
 137 {
 138     return oenv->trajectory_io_verbosity;
 139 }
 140
 141 std::string output_env_get_time_unit(const gmx_output_env_t* oenv)
 142 {
 143     return time_units_str[oenv->time_unit];
 144 }
 145
 146 std::string output_env_get_time_label(const gmx_output_env_t* oenv)
 147 {
 148     return gmx::formatString(
 149             "Time (%s)", time_units_str[oenv->time_unit] ? time_units_str[oenv->time_unit] : "ps");
 150 }
 151
 152 std::string output_env_get_xvgr_tlabel(const gmx_output_env_t* oenv)
 153 {
 154     return gmx::formatString(
 155             "Time (%s)", time_units_xvgr[oenv->time_unit] ? time_units_xvgr[oenv->time_unit] : "ps");
 156 }
 157
 158 real output_env_get_time_factor(const gmx_output_env_t* oenv)
 159 {
 160     return timefactors[oenv->time_unit];
 161 }
 162
 163 real output_env_get_time_invfactor(const gmx_output_env_t* oenv)
 164 {
 165     return timeinvfactors[oenv->time_unit];
 166 }
 167
 168 real output_env_conv_time(const gmx_output_env_t* oenv, real time)
 169 {
 170     return time * timefactors[oenv->time_unit];
 171 }
 172
 173 void output_env_conv_times(const gmx_output_env_t* oenv, int n, real* time)
 174 {
 175     int    i;
 176     double fact = timefactors[oenv->time_unit];
 177
 178     if (fact != 1.)
 179     {
 180         for (i = 0; i < n; i++)
 181         {
 182             time[i] *= fact;
 183         }
 184     }
 185 }
 186
 187 gmx_bool output_env_get_view(const gmx_output_env_t* oenv)
 188 {
 189     return oenv->view;
 190 }
 191
 192 xvg_format_t output_env_get_xvg_format(const gmx_output_env_t* oenv)
 193 {
 194     return oenv->xvg_format;
 195 }
 196
 197 const char* output_env_get_program_display_name(const gmx_output_env_t* oenv)
 198 {
 199     const char* displayName = nullptr;
 200
 201     try
 202     {
 203         displayName = oenv->programContext.displayName();
 204     }
 205     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 206
 207     return displayName;
 208 }
 209
 210 const gmx::IProgramContext& output_env_get_program_context(const gmx_output_env_t* oenv)
 211 {
 212     return oenv->programContext;
 213 }