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
  45 struct gmx_output_env_t
  46 {
  47     explicit gmx_output_env_t(const gmx::IProgramContext &context)
  48         : programContext(context)
  49     {
  50         time_unit   = time_ps;
  51         view        = FALSE;
  52         xvg_format  = exvgNONE;
  53         verbosity   = 0;
  54     }
  55
  56     const gmx::IProgramContext  &programContext;
  57
  58     /* the time unit, enum defined in oenv.h */
  59     time_unit_t                          time_unit;
  60     /* view of file requested */
  61     gmx_bool                             view;
  62     /* xvg output format, enum defined in oenv.h */
  63     xvg_format_t                         xvg_format;
  64     /* The level of verbosity for this program */
  65     int                                  verbosity;
  66 };
  67
  68 /* The source code in this file should be thread-safe.
  69       Please keep it that way. */
  70
  71 /******************************************************************
  72  *
  73  *             T R A J E C T O R Y   S T U F F
  74  *
  75  ******************************************************************/
  76
  77 /* read only time names */
  78 /* These must correspond to the time units type time_unit_t in oenv.h */
  79 static const real  timefactors[] =   { 0,  1e3,  1, 1e-3, 1e-6, 1e-9, 1e-12, 0 };
  80 static const real  timeinvfactors[] = { 0, 1e-3,  1,  1e3,  1e6,  1e9,  1e12, 0 };
  81 static const char *time_units_str[] = {
  82     NULL, "fs", "ps", "ns", "us",
  83     "\\mus", "ms", "s"
  84 };
  85 static const char *time_units_xvgr[] = {
  86     NULL, "fs", "ps", "ns",
  87     "ms", "s", NULL
  88 };
  89
  90
  91 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
  92
  93 void output_env_init(gmx_output_env_t **oenvp,
  94                      const gmx::IProgramContext &context,
  95                      time_unit_t tmu, gmx_bool view, xvg_format_t xvg_format,
  96                      int verbosity)
  97 {
  98     try
  99     {
 100         gmx_output_env_t *oenv = new gmx_output_env_t(context);
 101         *oenvp            = oenv;
 102         oenv->time_unit   = tmu;
 103         oenv->view        = view;
 104         oenv->xvg_format  = xvg_format;
 105         oenv->verbosity   = verbosity;
 106     }
 107     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
 108 }
 109
 110 void output_env_init_default(gmx_output_env_t **oenvp)
 111 {
 112     try
 113     {
 114         gmx_output_env_t *oenv = new gmx_output_env_t(gmx::getProgramContext());
 115         *oenvp = oenv;
 116     }
 117     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
 118 }
 119
 120 void output_env_done(gmx_output_env_t *oenv)
 121 {
 122     delete oenv;
 123 }
 124
 125
 126 int output_env_get_verbosity(const gmx_output_env_t *oenv)
 127 {
 128     return oenv->verbosity;
 129 }
 130
 131 const char *output_env_get_time_unit(const gmx_output_env_t *oenv)
 132 {
 133     return time_units_str[oenv->time_unit];
 134 }
 135
 136 const char *output_env_get_time_label(const gmx_output_env_t *oenv)
 137 {
 138     char *label;
 139     snew(label, 20);
 140
 141     sprintf(label, "Time (%s)", time_units_str[oenv->time_unit] ?
 142             time_units_str[oenv->time_unit] : "ps");
 143
 144     return label;
 145 }
 146
 147 const char *output_env_get_xvgr_tlabel(const gmx_output_env_t *oenv)
 148 {
 149     char *label;
 150     snew(label, 20);
 151
 152     sprintf(label, "Time (%s)", time_units_xvgr[oenv->time_unit] ?
 153             time_units_xvgr[oenv->time_unit] : "ps");
 154
 155     return label;
 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 = NULL;
 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 &
 211 output_env_get_program_context(const gmx_output_env_t *oenv)
 212 {
 213     return oenv->programContext;
 214 }