src/gromacs/fileio/oenv.cpp

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  38 #include "gmxpre.h"
  39
  40 #include "oenv.h"
  41
  42 #include "gromacs/utility/exceptions.h"
  43 #include "gromacs/utility/programcontext.h"
  44 #include "gromacs/utility/smalloc.h"
  45 #include "gromacs/utility/stringutil.h"
  46
  47 struct gmx_output_env_t
  48 {
  49     explicit gmx_output_env_t(const gmx::IProgramContext& context) :
  50         programContext(context),
  51         time_unit(time_ps),
  52         view(FALSE),
  53         xvg_format(exvgNONE),
  54         verbosity(0),
  55         trajectory_io_verbosity(0)
  56     {
  57     }
  58
  59
  60     const gmx::IProgramContext& programContext;
  61
  62     /* the time unit, enum defined in oenv.h */
  63     time_unit_t time_unit;
  64     /* view of file requested */
  65     gmx_bool view;
  66     /* xvg output format, enum defined in oenv.h */
  67     xvg_format_t xvg_format;
  68     /* The level of verbosity for this program */
  69     int verbosity;
  70     /* The level of verbosity during trajectory I/O. Default=1, quiet=0. */
  71     int trajectory_io_verbosity;
  72 };
  73
  74 /* The source code in this file should be thread-safe.
  75       Please keep it that way. */
  76
  77 /******************************************************************
  78  *
  79  *             T R A J E C T O R Y   S T U F F
  80  *
  81  ******************************************************************/
  82
  83 /* read only time names */
  84 /* These must correspond to the time units type time_unit_t in oenv.h */
  85 static const real  timefactors[]     = { real(0),    real(1e3),  real(1),     real(1e-3),
  86                                     real(1e-6), real(1e-9), real(1e-12), real(0) };
  87 static const real  timeinvfactors[]  = { real(0),   real(1e-3), real(1),    real(1e3),
  88                                        real(1e6), real(1e9),  real(1e12), real(0) };
  89 static const char* time_units_str[]  = { nullptr, "fs", "ps", "ns", "us", "\\mus", "ms", "s" };
  90 static const char* time_units_xvgr[] = { nullptr, "fs", "ps", "ns", "ms", "s", nullptr };
  91
  92
  93 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
  94
  95 void output_env_init(gmx_output_env_t**          oenvp,
  96                      const gmx::IProgramContext& context,
  97                      time_unit_t                 tmu,
  98                      gmx_bool                    view,
  99                      xvg_format_t                xvg_format,
 100                      int                         verbosity)
 101 {
 102     try
 103     {
 104         gmx_output_env_t* oenv        = new gmx_output_env_t(context);
 105         *oenvp                        = oenv;
 106         oenv->time_unit               = tmu;
 107         oenv->view                    = view;
 108         oenv->xvg_format              = xvg_format;
 109         oenv->verbosity               = verbosity;
 110         const char* env               = getenv("GMX_TRAJECTORY_IO_VERBOSITY");
 111         oenv->trajectory_io_verbosity = (env != nullptr ? strtol(env, nullptr, 10) : 1);
 112     }
 113     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 114 }
 115
 116 void output_env_init_default(gmx_output_env_t** oenvp)
 117 {
 118     try
 119     {
 120         gmx_output_env_t* oenv = new gmx_output_env_t(gmx::getProgramContext());
 121         *oenvp                 = oenv;
 122     }
 123     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 124 }
 125
 126 void output_env_done(gmx_output_env_t* oenv)
 127 {
 128     delete oenv;
 129 }
 130
 131
 132 int output_env_get_verbosity(const gmx_output_env_t* oenv)
 133 {
 134     return oenv->verbosity;
 135 }
 136
 137 int output_env_get_trajectory_io_verbosity(const gmx_output_env_t* oenv)
 138 {
 139     return oenv->trajectory_io_verbosity;
 140 }
 141
 142 std::string output_env_get_time_unit(const gmx_output_env_t* oenv)
 143 {
 144     return time_units_str[oenv->time_unit];
 145 }
 146
 147 std::string output_env_get_time_label(const gmx_output_env_t* oenv)
 148 {
 149     return gmx::formatString(
 150             "Time (%s)", time_units_str[oenv->time_unit] ? time_units_str[oenv->time_unit] : "ps");
 151 }
 152
 153 std::string output_env_get_xvgr_tlabel(const gmx_output_env_t* oenv)
 154 {
 155     return gmx::formatString(
 156             "Time (%s)", time_units_xvgr[oenv->time_unit] ? time_units_xvgr[oenv->time_unit] : "ps");
 157 }
 158
 159 real output_env_get_time_factor(const gmx_output_env_t* oenv)
 160 {
 161     return timefactors[oenv->time_unit];
 162 }
 163
 164 real output_env_get_time_invfactor(const gmx_output_env_t* oenv)
 165 {
 166     return timeinvfactors[oenv->time_unit];
 167 }
 168
 169 real output_env_conv_time(const gmx_output_env_t* oenv, real time)
 170 {
 171     return time * timefactors[oenv->time_unit];
 172 }
 173
 174 void output_env_conv_times(const gmx_output_env_t* oenv, int n, real* time)
 175 {
 176     int    i;
 177     double fact = timefactors[oenv->time_unit];
 178
 179     if (fact != 1.)
 180     {
 181         for (i = 0; i < n; i++)
 182         {
 183             time[i] *= fact;
 184         }
 185     }
 186 }
 187
 188 gmx_bool output_env_get_view(const gmx_output_env_t* oenv)
 189 {
 190     return oenv->view;
 191 }
 192
 193 xvg_format_t output_env_get_xvg_format(const gmx_output_env_t* oenv)
 194 {
 195     return oenv->xvg_format;
 196 }
 197
 198 const char* output_env_get_program_display_name(const gmx_output_env_t* oenv)
 199 {
 200     const char* displayName = nullptr;
 201
 202     try
 203     {
 204         displayName = oenv->programContext.displayName();
 205     }
 206     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
 207
 208     return displayName;
 209 }
 210
 211 const gmx::IProgramContext& output_env_get_program_context(const gmx_output_env_t* oenv)
 212 {
 213     return oenv->programContext;
 214 }