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