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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 1843 by gezelter, Tue Jan 29 20:58:08 2013 UTC vs.
Revision 1991 by gezelter, Wed Apr 23 20:34:17 2014 UTC

# Line 21 | Line 21
21   #define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */
22   #endif
23  
24 + #ifdef WIN32
25 + #include "utils/wingetopt.h"
26 + #else
27   #include <getopt.h>
28 + #endif
29  
30   #include "StaticPropsCmd.h"
31  
# Line 53 | Line 57 | const char *gengetopt_args_info_help[] = {
57    "      --refsele=selection script\n                                select reference (use and only use with --gxyz)",
58    "      --comsele=selection script\n                                select stunt doubles for center-of-mass \n                                  reference point",
59    "      --seleoffset=INT          global index offset for a second object (used \n                                  to define a vector between sites in molecule)",
60 +  "      --seleoffset2=INT         global index offset for a third object (used to \n                                  define a vector between sites in molecule)",
61    "      --molname=STRING          molecule name",
62    "      --begin=INT               begin internal index",
63    "      --end=INT                 end internal index",
# Line 75 | Line 80 | const char *gengetopt_args_info_help[] = {
80    "  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
81    "  -d, --density                 density plot",
82    "      --slab_density            slab density",
83 <  "      --p_angle                 p(cos(theta))",
83 >  "      --p_angle                 p(cos(theta)) (--sele1 must be specified, \n                                  --sele2 is optional)",
84    "      --hxy                     hxy",
85    "      --rho_r                   rho of R",
86    "      --angle_r                 angle of R",
# Line 83 | Line 88 | const char *gengetopt_args_info_help[] = {
88    "      --rodlength               length of nanorod",
89    "  -Q, --tet_param               tetrahedrality order parameter (Qk)",
90    "      --tet_param_z             spatially-resolved tetrahedrality order \n                                  parameter Qk(z)",
91 +  "      --rnemdz                  slab-resolved RNEMD statistics (temperature, \n                                  density, velocity)",
92 +  "      --rnemdr                  shell-resolved RNEMD statistics (temperature, \n                                  density, angular velocity)",
93 +  "      --rnemdrt                 shell and angle-resolved RNEMD statistics \n                                  (temperature, density, angular velocity)",
94      0
95   };
96  
# Line 131 | Line 139 | void clear_given (struct gengetopt_args_info *args_inf
139    args_info->refsele_given = 0 ;
140    args_info->comsele_given = 0 ;
141    args_info->seleoffset_given = 0 ;
142 +  args_info->seleoffset2_given = 0 ;
143    args_info->molname_given = 0 ;
144    args_info->begin_given = 0 ;
145    args_info->end_given = 0 ;
# Line 160 | Line 169 | void clear_given (struct gengetopt_args_info *args_inf
169    args_info->rodlength_given = 0 ;
170    args_info->tet_param_given = 0 ;
171    args_info->tet_param_z_given = 0 ;
172 +  args_info->rnemdz_given = 0 ;
173 +  args_info->rnemdr_given = 0 ;
174 +  args_info->rnemdrt_given = 0 ;
175    args_info->staticProps_group_counter = 0 ;
176   }
177  
# Line 200 | Line 212 | void clear_args (struct gengetopt_args_info *args_info
212    args_info->comsele_arg = NULL;
213    args_info->comsele_orig = NULL;
214    args_info->seleoffset_orig = NULL;
215 +  args_info->seleoffset2_orig = NULL;
216    args_info->molname_arg = NULL;
217    args_info->molname_orig = NULL;
218    args_info->begin_orig = NULL;
# Line 234 | Line 247 | void init_args_info(struct gengetopt_args_info *args_i
247    args_info->refsele_help = gengetopt_args_info_help[18] ;
248    args_info->comsele_help = gengetopt_args_info_help[19] ;
249    args_info->seleoffset_help = gengetopt_args_info_help[20] ;
250 <  args_info->molname_help = gengetopt_args_info_help[21] ;
251 <  args_info->begin_help = gengetopt_args_info_help[22] ;
252 <  args_info->end_help = gengetopt_args_info_help[23] ;
253 <  args_info->radius_help = gengetopt_args_info_help[24] ;
254 <  args_info->bo_help = gengetopt_args_info_help[26] ;
255 <  args_info->bor_help = gengetopt_args_info_help[27] ;
256 <  args_info->bad_help = gengetopt_args_info_help[28] ;
257 <  args_info->count_help = gengetopt_args_info_help[29] ;
258 <  args_info->gofr_help = gengetopt_args_info_help[30] ;
259 <  args_info->gofz_help = gengetopt_args_info_help[31] ;
260 <  args_info->r_theta_help = gengetopt_args_info_help[32] ;
261 <  args_info->r_omega_help = gengetopt_args_info_help[33] ;
262 <  args_info->r_z_help = gengetopt_args_info_help[34] ;
263 <  args_info->theta_omega_help = gengetopt_args_info_help[35] ;
264 <  args_info->gxyz_help = gengetopt_args_info_help[36] ;
265 <  args_info->twodgofr_help = gengetopt_args_info_help[37] ;
266 <  args_info->p2_help = gengetopt_args_info_help[38] ;
267 <  args_info->rp2_help = gengetopt_args_info_help[39] ;
268 <  args_info->scd_help = gengetopt_args_info_help[40] ;
269 <  args_info->density_help = gengetopt_args_info_help[41] ;
270 <  args_info->slab_density_help = gengetopt_args_info_help[42] ;
271 <  args_info->p_angle_help = gengetopt_args_info_help[43] ;
272 <  args_info->hxy_help = gengetopt_args_info_help[44] ;
273 <  args_info->rho_r_help = gengetopt_args_info_help[45] ;
274 <  args_info->angle_r_help = gengetopt_args_info_help[46] ;
275 <  args_info->hullvol_help = gengetopt_args_info_help[47] ;
276 <  args_info->rodlength_help = gengetopt_args_info_help[48] ;
277 <  args_info->tet_param_help = gengetopt_args_info_help[49] ;
278 <  args_info->tet_param_z_help = gengetopt_args_info_help[50] ;
250 >  args_info->seleoffset2_help = gengetopt_args_info_help[21] ;
251 >  args_info->molname_help = gengetopt_args_info_help[22] ;
252 >  args_info->begin_help = gengetopt_args_info_help[23] ;
253 >  args_info->end_help = gengetopt_args_info_help[24] ;
254 >  args_info->radius_help = gengetopt_args_info_help[25] ;
255 >  args_info->bo_help = gengetopt_args_info_help[27] ;
256 >  args_info->bor_help = gengetopt_args_info_help[28] ;
257 >  args_info->bad_help = gengetopt_args_info_help[29] ;
258 >  args_info->count_help = gengetopt_args_info_help[30] ;
259 >  args_info->gofr_help = gengetopt_args_info_help[31] ;
260 >  args_info->gofz_help = gengetopt_args_info_help[32] ;
261 >  args_info->r_theta_help = gengetopt_args_info_help[33] ;
262 >  args_info->r_omega_help = gengetopt_args_info_help[34] ;
263 >  args_info->r_z_help = gengetopt_args_info_help[35] ;
264 >  args_info->theta_omega_help = gengetopt_args_info_help[36] ;
265 >  args_info->gxyz_help = gengetopt_args_info_help[37] ;
266 >  args_info->twodgofr_help = gengetopt_args_info_help[38] ;
267 >  args_info->p2_help = gengetopt_args_info_help[39] ;
268 >  args_info->rp2_help = gengetopt_args_info_help[40] ;
269 >  args_info->scd_help = gengetopt_args_info_help[41] ;
270 >  args_info->density_help = gengetopt_args_info_help[42] ;
271 >  args_info->slab_density_help = gengetopt_args_info_help[43] ;
272 >  args_info->p_angle_help = gengetopt_args_info_help[44] ;
273 >  args_info->hxy_help = gengetopt_args_info_help[45] ;
274 >  args_info->rho_r_help = gengetopt_args_info_help[46] ;
275 >  args_info->angle_r_help = gengetopt_args_info_help[47] ;
276 >  args_info->hullvol_help = gengetopt_args_info_help[48] ;
277 >  args_info->rodlength_help = gengetopt_args_info_help[49] ;
278 >  args_info->tet_param_help = gengetopt_args_info_help[50] ;
279 >  args_info->tet_param_z_help = gengetopt_args_info_help[51] ;
280 >  args_info->rnemdz_help = gengetopt_args_info_help[52] ;
281 >  args_info->rnemdr_help = gengetopt_args_info_help[53] ;
282 >  args_info->rnemdrt_help = gengetopt_args_info_help[54] ;
283    
284   }
285  
# Line 372 | Line 389 | cmdline_parser_release (struct gengetopt_args_info *ar
389    free_string_field (&(args_info->comsele_arg));
390    free_string_field (&(args_info->comsele_orig));
391    free_string_field (&(args_info->seleoffset_orig));
392 +  free_string_field (&(args_info->seleoffset2_orig));
393    free_string_field (&(args_info->molname_arg));
394    free_string_field (&(args_info->molname_orig));
395    free_string_field (&(args_info->begin_orig));
# Line 454 | Line 472 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
472      write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
473    if (args_info->seleoffset_given)
474      write_into_file(outfile, "seleoffset", args_info->seleoffset_orig, 0);
475 +  if (args_info->seleoffset2_given)
476 +    write_into_file(outfile, "seleoffset2", args_info->seleoffset2_orig, 0);
477    if (args_info->molname_given)
478      write_into_file(outfile, "molname", args_info->molname_orig, 0);
479    if (args_info->begin_given)
# Line 512 | Line 532 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
532      write_into_file(outfile, "tet_param", 0, 0 );
533    if (args_info->tet_param_z_given)
534      write_into_file(outfile, "tet_param_z", 0, 0 );
535 +  if (args_info->rnemdz_given)
536 +    write_into_file(outfile, "rnemdz", 0, 0 );
537 +  if (args_info->rnemdr_given)
538 +    write_into_file(outfile, "rnemdr", 0, 0 );
539 +  if (args_info->rnemdrt_given)
540 +    write_into_file(outfile, "rnemdrt", 0, 0 );
541    
542  
543    i = EXIT_SUCCESS;
# Line 590 | Line 616 | reset_group_staticProps(struct gengetopt_args_info *ar
616    args_info->rodlength_given = 0 ;
617    args_info->tet_param_given = 0 ;
618    args_info->tet_param_z_given = 0 ;
619 +  args_info->rnemdz_given = 0 ;
620 +  args_info->rnemdr_given = 0 ;
621 +  args_info->rnemdrt_given = 0 ;
622  
623    args_info->staticProps_group_counter = 0;
624   }
# Line 856 | Line 885 | cmdline_parser_internal (
885          { "refsele",    1, NULL, 0 },
886          { "comsele",    1, NULL, 0 },
887          { "seleoffset", 1, NULL, 0 },
888 +        { "seleoffset2",        1, NULL, 0 },
889          { "molname",    1, NULL, 0 },
890          { "begin",      1, NULL, 0 },
891          { "end",        1, NULL, 0 },
# Line 885 | Line 915 | cmdline_parser_internal (
915          { "rodlength",  0, NULL, 0 },
916          { "tet_param",  0, NULL, 'Q' },
917          { "tet_param_z",        0, NULL, 0 },
918 +        { "rnemdz",     0, NULL, 0 },
919 +        { "rnemdr",     0, NULL, 0 },
920 +        { "rnemdrt",    0, NULL, 0 },
921          { 0,  0, 0, 0 }
922        };
923  
# Line 1225 | Line 1258 | cmdline_parser_internal (
1258                  &(local_args_info.seleoffset_given), optarg, 0, 0, ARG_INT,
1259                  check_ambiguity, override, 0, 0,
1260                  "seleoffset", '-',
1261 +                additional_error))
1262 +              goto failure;
1263 +          
1264 +          }
1265 +          /* global index offset for a third object (used to define a vector between sites in molecule).  */
1266 +          else if (strcmp (long_options[option_index].name, "seleoffset2") == 0)
1267 +          {
1268 +          
1269 +          
1270 +            if (update_arg( (void *)&(args_info->seleoffset2_arg),
1271 +                 &(args_info->seleoffset2_orig), &(args_info->seleoffset2_given),
1272 +                &(local_args_info.seleoffset2_given), optarg, 0, 0, ARG_INT,
1273 +                check_ambiguity, override, 0, 0,
1274 +                "seleoffset2", '-',
1275                  additional_error))
1276                goto failure;
1277            
# Line 1506 | Line 1553 | cmdline_parser_internal (
1553                goto failure;
1554            
1555            }
1556 <          /* p(cos(theta)).  */
1556 >          /* p(cos(theta)) (--sele1 must be specified, --sele2 is optional).  */
1557            else if (strcmp (long_options[option_index].name, "p_angle") == 0)
1558            {
1559            
# Line 1621 | Line 1668 | cmdline_parser_internal (
1668                  &(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO,
1669                  check_ambiguity, override, 0, 0,
1670                  "tet_param_z", '-',
1671 +                additional_error))
1672 +              goto failure;
1673 +          
1674 +          }
1675 +          /* slab-resolved RNEMD statistics (temperature, density, velocity).  */
1676 +          else if (strcmp (long_options[option_index].name, "rnemdz") == 0)
1677 +          {
1678 +          
1679 +            if (args_info->staticProps_group_counter && override)
1680 +              reset_group_staticProps (args_info);
1681 +            args_info->staticProps_group_counter += 1;
1682 +          
1683 +            if (update_arg( 0 ,
1684 +                 0 , &(args_info->rnemdz_given),
1685 +                &(local_args_info.rnemdz_given), optarg, 0, 0, ARG_NO,
1686 +                check_ambiguity, override, 0, 0,
1687 +                "rnemdz", '-',
1688                  additional_error))
1689                goto failure;
1690            
1691            }
1692 +          /* shell-resolved RNEMD statistics (temperature, density, angular velocity).  */
1693 +          else if (strcmp (long_options[option_index].name, "rnemdr") == 0)
1694 +          {
1695            
1696 +            if (args_info->staticProps_group_counter && override)
1697 +              reset_group_staticProps (args_info);
1698 +            args_info->staticProps_group_counter += 1;
1699 +          
1700 +            if (update_arg( 0 ,
1701 +                 0 , &(args_info->rnemdr_given),
1702 +                &(local_args_info.rnemdr_given), optarg, 0, 0, ARG_NO,
1703 +                check_ambiguity, override, 0, 0,
1704 +                "rnemdr", '-',
1705 +                additional_error))
1706 +              goto failure;
1707 +          
1708 +          }
1709 +          /* shell and angle-resolved RNEMD statistics (temperature, density, angular velocity).  */
1710 +          else if (strcmp (long_options[option_index].name, "rnemdrt") == 0)
1711 +          {
1712 +          
1713 +            if (args_info->staticProps_group_counter && override)
1714 +              reset_group_staticProps (args_info);
1715 +            args_info->staticProps_group_counter += 1;
1716 +          
1717 +            if (update_arg( 0 ,
1718 +                 0 , &(args_info->rnemdrt_given),
1719 +                &(local_args_info.rnemdrt_given), optarg, 0, 0, ARG_NO,
1720 +                check_ambiguity, override, 0, 0,
1721 +                "rnemdrt", '-',
1722 +                additional_error))
1723 +              goto failure;
1724 +          
1725 +          }
1726 +          
1727            break;
1728          case '?':       /* Invalid option.  */
1729            /* `getopt_long' already printed an error message.  */

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