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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.c
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Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 1454 by gezelter, Wed Jun 23 19:25:02 2010 UTC vs.
Revision 1513 by gezelter, Tue Oct 19 18:40:54 2010 UTC

# Line 56 | Line 56 | const char *gengetopt_args_info_help[] = {
56    "      --bo                      bond order parameter (--rcut must be specified)",
57    "      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
58    "      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
59 +  "      --count                   count of molecules matching selection criteria \n                                  (and associated statistics)",
60    "  -g, --gofr                    g(r)",
61    "      --gofz                    g(z)",
62    "      --r_theta                 g(r, cos(theta))",
# Line 127 | Line 128 | void clear_given (struct gengetopt_args_info *args_inf
128    args_info->bo_given = 0 ;
129    args_info->bor_given = 0 ;
130    args_info->bad_given = 0 ;
131 +  args_info->count_given = 0 ;
132    args_info->gofr_given = 0 ;
133    args_info->gofz_given = 0 ;
134    args_info->r_theta_given = 0 ;
# Line 222 | Line 224 | void init_args_info(struct gengetopt_args_info *args_i
224    args_info->bo_help = gengetopt_args_info_help[25] ;
225    args_info->bor_help = gengetopt_args_info_help[26] ;
226    args_info->bad_help = gengetopt_args_info_help[27] ;
227 <  args_info->gofr_help = gengetopt_args_info_help[28] ;
228 <  args_info->gofz_help = gengetopt_args_info_help[29] ;
229 <  args_info->r_theta_help = gengetopt_args_info_help[30] ;
230 <  args_info->r_omega_help = gengetopt_args_info_help[31] ;
231 <  args_info->r_z_help = gengetopt_args_info_help[32] ;
232 <  args_info->theta_omega_help = gengetopt_args_info_help[33] ;
233 <  args_info->gxyz_help = gengetopt_args_info_help[34] ;
234 <  args_info->twodgofr_help = gengetopt_args_info_help[35] ;
235 <  args_info->p2_help = gengetopt_args_info_help[36] ;
236 <  args_info->rp2_help = gengetopt_args_info_help[37] ;
237 <  args_info->scd_help = gengetopt_args_info_help[38] ;
238 <  args_info->density_help = gengetopt_args_info_help[39] ;
239 <  args_info->slab_density_help = gengetopt_args_info_help[40] ;
240 <  args_info->p_angle_help = gengetopt_args_info_help[41] ;
241 <  args_info->hxy_help = gengetopt_args_info_help[42] ;
242 <  args_info->rho_r_help = gengetopt_args_info_help[43] ;
243 <  args_info->hullvol_help = gengetopt_args_info_help[44] ;
227 >  args_info->count_help = gengetopt_args_info_help[28] ;
228 >  args_info->gofr_help = gengetopt_args_info_help[29] ;
229 >  args_info->gofz_help = gengetopt_args_info_help[30] ;
230 >  args_info->r_theta_help = gengetopt_args_info_help[31] ;
231 >  args_info->r_omega_help = gengetopt_args_info_help[32] ;
232 >  args_info->r_z_help = gengetopt_args_info_help[33] ;
233 >  args_info->theta_omega_help = gengetopt_args_info_help[34] ;
234 >  args_info->gxyz_help = gengetopt_args_info_help[35] ;
235 >  args_info->twodgofr_help = gengetopt_args_info_help[36] ;
236 >  args_info->p2_help = gengetopt_args_info_help[37] ;
237 >  args_info->rp2_help = gengetopt_args_info_help[38] ;
238 >  args_info->scd_help = gengetopt_args_info_help[39] ;
239 >  args_info->density_help = gengetopt_args_info_help[40] ;
240 >  args_info->slab_density_help = gengetopt_args_info_help[41] ;
241 >  args_info->p_angle_help = gengetopt_args_info_help[42] ;
242 >  args_info->hxy_help = gengetopt_args_info_help[43] ;
243 >  args_info->rho_r_help = gengetopt_args_info_help[44] ;
244 >  args_info->hullvol_help = gengetopt_args_info_help[45] ;
245    
246   }
247  
# Line 438 | Line 441 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
441      write_into_file(outfile, "bor", 0, 0 );
442    if (args_info->bad_given)
443      write_into_file(outfile, "bad", 0, 0 );
444 +  if (args_info->count_given)
445 +    write_into_file(outfile, "count", 0, 0 );
446    if (args_info->gofr_given)
447      write_into_file(outfile, "gofr", 0, 0 );
448    if (args_info->gofz_given)
# Line 528 | Line 533 | reset_group_staticProps(struct gengetopt_args_info *ar
533    args_info->bo_given = 0 ;
534    args_info->bor_given = 0 ;
535    args_info->bad_given = 0 ;
536 +  args_info->count_given = 0 ;
537    args_info->gofr_given = 0 ;
538    args_info->gofz_given = 0 ;
539    args_info->r_theta_given = 0 ;
# Line 812 | Line 818 | cmdline_parser_internal (int argc, char * const *argv,
818          { "bo", 0, NULL, 0 },
819          { "bor",        0, NULL, 0 },
820          { "bad",        0, NULL, 0 },
821 +        { "count",      0, NULL, 0 },
822          { "gofr",       0, NULL, 'g' },
823          { "gofz",       0, NULL, 0 },
824          { "r_theta",    0, NULL, 0 },
# Line 1247 | Line 1254 | cmdline_parser_internal (int argc, char * const *argv,
1254                  &(local_args_info.bad_given), optarg, 0, 0, ARG_NO,
1255                  check_ambiguity, override, 0, 0,
1256                  "bad", '-',
1257 +                additional_error))
1258 +              goto failure;
1259 +          
1260 +          }
1261 +          /* count of molecules matching selection criteria (and associated statistics).  */
1262 +          else if (strcmp (long_options[option_index].name, "count") == 0)
1263 +          {
1264 +          
1265 +            if (args_info->staticProps_group_counter && override)
1266 +              reset_group_staticProps (args_info);
1267 +            args_info->staticProps_group_counter += 1;
1268 +          
1269 +            if (update_arg( 0 ,
1270 +                 0 , &(args_info->count_given),
1271 +                &(local_args_info.count_given), optarg, 0, 0, ARG_NO,
1272 +                check_ambiguity, override, 0, 0,
1273 +                "count", '-',
1274                  additional_error))
1275                goto failure;
1276            

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