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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.cpp
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Comparing trunk/src/applications/staticProps/StaticPropsCmd.cpp (file contents):
Revision 1991 by gezelter, Wed Apr 23 20:34:17 2014 UTC vs.
Revision 1998 by gezelter, Fri May 30 19:48:35 2014 UTC

# Line 64 | Line 64 | const char *gengetopt_args_info_help[] = {
64    "      --radius=DOUBLE           nanoparticle radius",
65    "\n Group: staticProps\n   an option of this group is required",
66    "      --bo                      bond order parameter (--rcut must be specified)",
67 <  "      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
67 >  "      --ior                     icosahedral bond order parameter as a function \n                                  of radius (--rcut must be specified)",
68 >  "      --for                     FCC bond order parameter as a function of \n                                  radius (--rcut must be specified)",
69    "      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
70    "      --count                   count of molecules matching selection criteria \n                                  (and associated statistics)",
71    "  -g, --gofr                    g(r)",
# Line 91 | Line 92 | const char *gengetopt_args_info_help[] = {
92    "      --rnemdz                  slab-resolved RNEMD statistics (temperature, \n                                  density, velocity)",
93    "      --rnemdr                  shell-resolved RNEMD statistics (temperature, \n                                  density, angular velocity)",
94    "      --rnemdrt                 shell and angle-resolved RNEMD statistics \n                                  (temperature, density, angular velocity)",
95 +  "      --nitrile                 electrostatic potential to frequency map based \n                                  on the Cho nitrile fits",
96 +  "  -m, --multipole               average multipole moment contained within a \n                                  cutoff sphere",
97      0
98   };
99  
# Line 145 | Line 148 | void clear_given (struct gengetopt_args_info *args_inf
148    args_info->end_given = 0 ;
149    args_info->radius_given = 0 ;
150    args_info->bo_given = 0 ;
151 <  args_info->bor_given = 0 ;
151 >  args_info->ior_given = 0 ;
152 >  args_info->for_given = 0 ;
153    args_info->bad_given = 0 ;
154    args_info->count_given = 0 ;
155    args_info->gofr_given = 0 ;
# Line 172 | Line 176 | void clear_given (struct gengetopt_args_info *args_inf
176    args_info->rnemdz_given = 0 ;
177    args_info->rnemdr_given = 0 ;
178    args_info->rnemdrt_given = 0 ;
179 +  args_info->nitrile_given = 0 ;
180 +  args_info->multipole_given = 0 ;
181    args_info->staticProps_group_counter = 0 ;
182   }
183  
# Line 253 | Line 259 | void init_args_info(struct gengetopt_args_info *args_i
259    args_info->end_help = gengetopt_args_info_help[24] ;
260    args_info->radius_help = gengetopt_args_info_help[25] ;
261    args_info->bo_help = gengetopt_args_info_help[27] ;
262 <  args_info->bor_help = gengetopt_args_info_help[28] ;
263 <  args_info->bad_help = gengetopt_args_info_help[29] ;
264 <  args_info->count_help = gengetopt_args_info_help[30] ;
265 <  args_info->gofr_help = gengetopt_args_info_help[31] ;
266 <  args_info->gofz_help = gengetopt_args_info_help[32] ;
267 <  args_info->r_theta_help = gengetopt_args_info_help[33] ;
268 <  args_info->r_omega_help = gengetopt_args_info_help[34] ;
269 <  args_info->r_z_help = gengetopt_args_info_help[35] ;
270 <  args_info->theta_omega_help = gengetopt_args_info_help[36] ;
271 <  args_info->gxyz_help = gengetopt_args_info_help[37] ;
272 <  args_info->twodgofr_help = gengetopt_args_info_help[38] ;
273 <  args_info->p2_help = gengetopt_args_info_help[39] ;
274 <  args_info->rp2_help = gengetopt_args_info_help[40] ;
275 <  args_info->scd_help = gengetopt_args_info_help[41] ;
276 <  args_info->density_help = gengetopt_args_info_help[42] ;
277 <  args_info->slab_density_help = gengetopt_args_info_help[43] ;
278 <  args_info->p_angle_help = gengetopt_args_info_help[44] ;
279 <  args_info->hxy_help = gengetopt_args_info_help[45] ;
280 <  args_info->rho_r_help = gengetopt_args_info_help[46] ;
281 <  args_info->angle_r_help = gengetopt_args_info_help[47] ;
282 <  args_info->hullvol_help = gengetopt_args_info_help[48] ;
283 <  args_info->rodlength_help = gengetopt_args_info_help[49] ;
284 <  args_info->tet_param_help = gengetopt_args_info_help[50] ;
285 <  args_info->tet_param_z_help = gengetopt_args_info_help[51] ;
286 <  args_info->rnemdz_help = gengetopt_args_info_help[52] ;
287 <  args_info->rnemdr_help = gengetopt_args_info_help[53] ;
288 <  args_info->rnemdrt_help = gengetopt_args_info_help[54] ;
262 >  args_info->ior_help = gengetopt_args_info_help[28] ;
263 >  args_info->for_help = gengetopt_args_info_help[29] ;
264 >  args_info->bad_help = gengetopt_args_info_help[30] ;
265 >  args_info->count_help = gengetopt_args_info_help[31] ;
266 >  args_info->gofr_help = gengetopt_args_info_help[32] ;
267 >  args_info->gofz_help = gengetopt_args_info_help[33] ;
268 >  args_info->r_theta_help = gengetopt_args_info_help[34] ;
269 >  args_info->r_omega_help = gengetopt_args_info_help[35] ;
270 >  args_info->r_z_help = gengetopt_args_info_help[36] ;
271 >  args_info->theta_omega_help = gengetopt_args_info_help[37] ;
272 >  args_info->gxyz_help = gengetopt_args_info_help[38] ;
273 >  args_info->twodgofr_help = gengetopt_args_info_help[39] ;
274 >  args_info->p2_help = gengetopt_args_info_help[40] ;
275 >  args_info->rp2_help = gengetopt_args_info_help[41] ;
276 >  args_info->scd_help = gengetopt_args_info_help[42] ;
277 >  args_info->density_help = gengetopt_args_info_help[43] ;
278 >  args_info->slab_density_help = gengetopt_args_info_help[44] ;
279 >  args_info->p_angle_help = gengetopt_args_info_help[45] ;
280 >  args_info->hxy_help = gengetopt_args_info_help[46] ;
281 >  args_info->rho_r_help = gengetopt_args_info_help[47] ;
282 >  args_info->angle_r_help = gengetopt_args_info_help[48] ;
283 >  args_info->hullvol_help = gengetopt_args_info_help[49] ;
284 >  args_info->rodlength_help = gengetopt_args_info_help[50] ;
285 >  args_info->tet_param_help = gengetopt_args_info_help[51] ;
286 >  args_info->tet_param_z_help = gengetopt_args_info_help[52] ;
287 >  args_info->rnemdz_help = gengetopt_args_info_help[53] ;
288 >  args_info->rnemdr_help = gengetopt_args_info_help[54] ;
289 >  args_info->rnemdrt_help = gengetopt_args_info_help[55] ;
290 >  args_info->nitrile_help = gengetopt_args_info_help[56] ;
291 >  args_info->multipole_help = gengetopt_args_info_help[57] ;
292    
293   }
294  
# Line 484 | Line 493 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
493      write_into_file(outfile, "radius", args_info->radius_orig, 0);
494    if (args_info->bo_given)
495      write_into_file(outfile, "bo", 0, 0 );
496 <  if (args_info->bor_given)
497 <    write_into_file(outfile, "bor", 0, 0 );
496 >  if (args_info->ior_given)
497 >    write_into_file(outfile, "ior", 0, 0 );
498 >  if (args_info->for_given)
499 >    write_into_file(outfile, "for", 0, 0 );
500    if (args_info->bad_given)
501      write_into_file(outfile, "bad", 0, 0 );
502    if (args_info->count_given)
# Line 538 | Line 549 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
549      write_into_file(outfile, "rnemdr", 0, 0 );
550    if (args_info->rnemdrt_given)
551      write_into_file(outfile, "rnemdrt", 0, 0 );
552 +  if (args_info->nitrile_given)
553 +    write_into_file(outfile, "nitrile", 0, 0 );
554 +  if (args_info->multipole_given)
555 +    write_into_file(outfile, "multipole", 0, 0 );
556    
557  
558    i = EXIT_SUCCESS;
# Line 592 | Line 607 | reset_group_staticProps(struct gengetopt_args_info *ar
607      return;
608    
609    args_info->bo_given = 0 ;
610 <  args_info->bor_given = 0 ;
610 >  args_info->ior_given = 0 ;
611 >  args_info->for_given = 0 ;
612    args_info->bad_given = 0 ;
613    args_info->count_given = 0 ;
614    args_info->gofr_given = 0 ;
# Line 619 | Line 635 | reset_group_staticProps(struct gengetopt_args_info *ar
635    args_info->rnemdz_given = 0 ;
636    args_info->rnemdr_given = 0 ;
637    args_info->rnemdrt_given = 0 ;
638 +  args_info->nitrile_given = 0 ;
639 +  args_info->multipole_given = 0 ;
640  
641    args_info->staticProps_group_counter = 0;
642   }
# Line 891 | Line 909 | cmdline_parser_internal (
909          { "end",        1, NULL, 0 },
910          { "radius",     1, NULL, 0 },
911          { "bo", 0, NULL, 0 },
912 <        { "bor",        0, NULL, 0 },
912 >        { "ior",        0, NULL, 0 },
913 >        { "for",        0, NULL, 0 },
914          { "bad",        0, NULL, 0 },
915          { "count",      0, NULL, 0 },
916          { "gofr",       0, NULL, 'g' },
# Line 918 | Line 937 | cmdline_parser_internal (
937          { "rnemdz",     0, NULL, 0 },
938          { "rnemdr",     0, NULL, 0 },
939          { "rnemdrt",    0, NULL, 0 },
940 +        { "nitrile",    0, NULL, 0 },
941 +        { "multipole",  0, NULL, 'm' },
942          { 0,  0, 0, 0 }
943        };
944  
945 <      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index);
945 >      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQm", long_options, &option_index);
946  
947        if (c == -1) break;       /* Exit from `while (1)' loop.  */
948  
# Line 1116 | Line 1137 | cmdline_parser_internal (
1137                &(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO,
1138                check_ambiguity, override, 0, 0,
1139                "tet_param", 'Q',
1140 +              additional_error))
1141 +            goto failure;
1142 +        
1143 +          break;
1144 +        case 'm':       /* average multipole moment contained within a cutoff sphere.  */
1145 +        
1146 +          if (args_info->staticProps_group_counter && override)
1147 +            reset_group_staticProps (args_info);
1148 +          args_info->staticProps_group_counter += 1;
1149 +        
1150 +          if (update_arg( 0 ,
1151 +               0 , &(args_info->multipole_given),
1152 +              &(local_args_info.multipole_given), optarg, 0, 0, ARG_NO,
1153 +              check_ambiguity, override, 0, 0,
1154 +              "multipole", 'm',
1155                additional_error))
1156              goto failure;
1157          
# Line 1349 | Line 1385 | cmdline_parser_internal (
1385                goto failure;
1386            
1387            }
1388 <          /* bond order parameter as a function of radius (--rcut must be specified).  */
1389 <          else if (strcmp (long_options[option_index].name, "bor") == 0)
1388 >          /* icosahedral bond order parameter as a function of radius (--rcut must be specified).  */
1389 >          else if (strcmp (long_options[option_index].name, "ior") == 0)
1390            {
1391            
1392              if (args_info->staticProps_group_counter && override)
# Line 1358 | Line 1394 | cmdline_parser_internal (
1394              args_info->staticProps_group_counter += 1;
1395            
1396              if (update_arg( 0 ,
1397 <                 0 , &(args_info->bor_given),
1398 <                &(local_args_info.bor_given), optarg, 0, 0, ARG_NO,
1397 >                 0 , &(args_info->ior_given),
1398 >                &(local_args_info.ior_given), optarg, 0, 0, ARG_NO,
1399 >                check_ambiguity, override, 0, 0,
1400 >                "ior", '-',
1401 >                additional_error))
1402 >              goto failure;
1403 >          
1404 >          }
1405 >          /* FCC bond order parameter as a function of radius (--rcut must be specified).  */
1406 >          else if (strcmp (long_options[option_index].name, "for") == 0)
1407 >          {
1408 >          
1409 >            if (args_info->staticProps_group_counter && override)
1410 >              reset_group_staticProps (args_info);
1411 >            args_info->staticProps_group_counter += 1;
1412 >          
1413 >            if (update_arg( 0 ,
1414 >                 0 , &(args_info->for_given),
1415 >                &(local_args_info.for_given), optarg, 0, 0, ARG_NO,
1416                  check_ambiguity, override, 0, 0,
1417 <                "bor", '-',
1417 >                "for", '-',
1418                  additional_error))
1419                goto failure;
1420            
# Line 1723 | Line 1776 | cmdline_parser_internal (
1776                goto failure;
1777            
1778            }
1779 +          /* electrostatic potential to frequency map based on the Cho nitrile fits.  */
1780 +          else if (strcmp (long_options[option_index].name, "nitrile") == 0)
1781 +          {
1782            
1783 +            if (args_info->staticProps_group_counter && override)
1784 +              reset_group_staticProps (args_info);
1785 +            args_info->staticProps_group_counter += 1;
1786 +          
1787 +            if (update_arg( 0 ,
1788 +                 0 , &(args_info->nitrile_given),
1789 +                &(local_args_info.nitrile_given), optarg, 0, 0, ARG_NO,
1790 +                check_ambiguity, override, 0, 0,
1791 +                "nitrile", '-',
1792 +                additional_error))
1793 +              goto failure;
1794 +          
1795 +          }
1796 +          
1797            break;
1798          case '?':       /* Invalid option.  */
1799            /* `getopt_long' already printed an error message.  */

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