src/gmxlib/oenv.c

   1 /* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
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  10  *                        VERSION 3.2.0
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  35  */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40
  41 #include <ctype.h>
  42 #include <assert.h>
  43 #include "sysstuff.h"
  44 #include "macros.h"
  45 #include "string2.h"
  46 #include "smalloc.h"
  47 #include "pbc.h"
  48 #include "statutil.h"
  49 #include "names.h"
  50 #include "vec.h"
  51 #include "futil.h"
  52 #include "wman.h"
  53 #include "tpxio.h"
  54 #include "gmx_fatal.h"
  55 #include "network.h"
  56 #include "vec.h"
  57 #include "mtop_util.h"
  58 #include "gmxfio.h"
  59 #include "oenv.h"
  60
  61 #ifdef GMX_THREAD_MPI
  62 #include "thread_mpi.h"
  63 #endif
  64
  65
  66
  67 /* The source code in this file should be thread-safe.
  68       Please keep it that way. */
  69
  70 /******************************************************************
  71  *
  72  *             T R A J E C T O R Y   S T U F F
  73  *
  74  ******************************************************************/
  75
  76 /* read only time names */
  77 /* These must correspond to the time units type time_unit_t in statutil.h */
  78 static const real timefactors[] =   { 0,  1e3,  1, 1e-3, 1e-6, 1e-9, 1e-12, 0 };
  79 static const real timeinvfactors[] ={ 0, 1e-3,  1,  1e3,  1e6,  1e9,  1e12, 0 };
  80 static const char *time_units_str[] = { NULL, "fs", "ps", "ns", "us",
  81                                         "\\mus", "ms", "s" };
  82 static const char *time_units_xvgr[] = { NULL, "fs", "ps", "ns",
  83                                         "ms", "s", NULL };
  84
  85
  86
  87 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
  88
  89 void output_env_init(output_env_t oenv,  int argc, char *argv[],
  90                      time_unit_t tmu, gmx_bool view, xvg_format_t xvg_format,
  91                      int verbosity, int debug_level)
  92 {
  93     int i;
  94     int cmdlength=0;
  95     char *argvzero=NULL;
  96
  97     oenv->time_unit  = tmu;
  98     oenv->view=view;
  99     oenv->xvg_format = xvg_format;
 100     oenv->verbosity=verbosity;
 101     oenv->debug_level=debug_level;
 102     oenv->program_name=NULL;
 103
 104     if (argv)
 105     {
 106         argvzero=argv[0];
 107         assert(argvzero);
 108     }
 109     /* set program name */
 110     /* When you run a dynamically linked program before installing
 111      * it, libtool uses wrapper scripts and prefixes the name with "lt-".
 112      * Until libtool is fixed to set argv[0] right, rip away the prefix:
 113      */
 114     if (argvzero)
 115     {
 116         if(strlen(argvzero)>3 && !strncmp(argvzero,"lt-",3))
 117             oenv->program_name=strdup(argvzero+3);
 118         else
 119             oenv->program_name=strdup(argvzero);
 120     }
 121     if (oenv->program_name == NULL)
 122         oenv->program_name = strdup("GROMACS");
 123
 124     /* copy command line */
 125     if (argv)
 126     {
 127         cmdlength = strlen(argvzero);
 128         for (i=1; i<argc; i++)
 129         {
 130             cmdlength += strlen(argv[i]);
 131         }
 132     }
 133
 134     /* Fill the cmdline string */
 135     snew(oenv->cmd_line,cmdlength+argc+1);
 136     if (argv)
 137     {
 138         for (i=0; i<argc; i++)
 139         {
 140             strcat(oenv->cmd_line,argv[i]);
 141             strcat(oenv->cmd_line," ");
 142         }
 143     }
 144 }
 145
 146
 147 void output_env_init_default(output_env_t oenv)
 148 {
 149     output_env_init(oenv, 0, NULL, time_ps, FALSE, exvgNONE, 0, 0);
 150 }
 151
 152
 153 void output_env_done(output_env_t oenv)
 154 {
 155     sfree(oenv->program_name);
 156     sfree(oenv->cmd_line);
 157     sfree(oenv);
 158 }
 159
 160
 161
 162 int output_env_get_verbosity(const output_env_t oenv)
 163 {
 164     return oenv->verbosity;
 165 }
 166
 167 int output_env_get_debug_level(const output_env_t oenv)
 168 {
 169     return oenv->debug_level;
 170 }
 171
 172
 173 const char *output_env_get_time_unit(const output_env_t oenv)
 174 {
 175     return time_units_str[oenv->time_unit];
 176 }
 177
 178 const char *output_env_get_time_label(const output_env_t oenv)
 179 {
 180     char *label;
 181     snew(label, 20);
 182
 183     sprintf(label,"Time (%s)",time_units_str[oenv->time_unit] ?
 184             time_units_str[oenv->time_unit]: "ps");
 185
 186     return label;
 187 }
 188
 189 const char *output_env_get_xvgr_tlabel(const output_env_t oenv)
 190 {
 191     char *label;
 192     snew(label, 20);
 193
 194     sprintf(label,"Time (%s)", time_units_xvgr[oenv->time_unit] ?
 195             time_units_xvgr[oenv->time_unit] : "ps");
 196
 197     return label;
 198 }
 199
 200
 201 real output_env_get_time_factor(const output_env_t oenv)
 202 {
 203     return timefactors[oenv->time_unit];
 204 }
 205
 206 real output_env_get_time_invfactor(const output_env_t oenv)
 207 {
 208     return timeinvfactors[oenv->time_unit];
 209 }
 210
 211 real output_env_conv_time(const output_env_t oenv, real time)
 212 {
 213     return time*timefactors[oenv->time_unit];
 214 }
 215
 216
 217 void output_env_conv_times(const output_env_t oenv, int n, real *time)
 218 {
 219     int i;
 220     double fact=timefactors[oenv->time_unit];
 221
 222     if (fact!=1.)
 223         for(i=0; i<n; i++)
 224             time[i] *= fact;
 225 }
 226
 227 gmx_bool output_env_get_view(const output_env_t oenv)
 228 {
 229     return oenv->view;
 230 }
 231
 232 xvg_format_t output_env_get_xvg_format(const output_env_t oenv)
 233 {
 234     return oenv->xvg_format;
 235 }
 236
 237 const char *output_env_get_program_name(const output_env_t oenv)
 238 {
 239     return oenv->program_name;
 240 }
 241
 242 const char *output_env_get_short_program_name(const output_env_t oenv)
 243 {
 244     const char *pr,*ret;
 245     pr=ret=oenv->program_name;
 246     if ((pr=strrchr(ret,DIR_SEPARATOR)) != NULL)
 247         ret=pr+1;
 248     /* Strip away the libtool prefix if it's still there. */
 249     if(strlen(ret) > 3 && !strncmp(ret, "lt-", 3))
 250         ret = ret + 3;
 251     return ret;
 252 }
 253
 254
 255
 256 const char *output_env_get_cmd_line(const output_env_t oenv)
 257 {
 258     return oenv->cmd_line;
 259 }
 260
 261