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     const gmx::IProgramContext  &programContext;
  58
  59     /* the time unit, enum defined in oenv.h */
  60     time_unit_t                          time_unit;
  61     /* view of file requested */
  62     gmx_bool                             view;
  63     /* xvg output format, enum defined in oenv.h */
  64     xvg_format_t                         xvg_format;
  65     /* The level of verbosity for this program */
  66     int                                  verbosity;
  67     /* The level of verbosity during trajectory I/O. Default=1, quiet=0. */
  68     int                                  trajectory_io_verbosity;
  69 };
  70
  71 /* The source code in this file should be thread-safe.
  72       Please keep it that way. */
  73
  74 /******************************************************************
  75  *
  76  *             T R A J E C T O R Y   S T U F F
  77  *
  78  ******************************************************************/
  79
  80 /* read only time names */
  81 /* These must correspond to the time units type time_unit_t in oenv.h */
  82 static const real  timefactors[] =   { real(0),  real(1e3),  real(1), real(1e-3), real(1e-6), real(1e-9), real(1e-12), real(0) };
  83 static const real  timeinvfactors[] = { real(0), real(1e-3),  real(1),  real(1e3),  real(1e6),  real(1e9),  real(1e12), real(0) };
  84 static const char *time_units_str[] = {
  85     nullptr, "fs", "ps", "ns", "us",
  86     "\\mus", "ms", "s"
  87 };
  88 static const char *time_units_xvgr[] = {
  89     nullptr, "fs", "ps", "ns",
  90     "ms", "s", nullptr
  91 };
  92
  93
  94 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
  95
  96 void output_env_init(gmx_output_env_t **oenvp,
  97                      const gmx::IProgramContext &context,
  98                      time_unit_t tmu, gmx_bool view, 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, NULL, 10) : 1);
 111
 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("Time (%s)", time_units_str[oenv->time_unit] ?
 150                              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("Time (%s)", time_units_xvgr[oenv->time_unit] ?
 156                              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 &
 212 output_env_get_program_context(const gmx_output_env_t *oenv)
 213 {
 214     return oenv->programContext;
 215 }