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root/OpenMD/trunk/src/applications/dynamicProps/DynamicPropsCmd.cpp
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Comparing trunk/src/applications/dynamicProps/DynamicPropsCmd.cpp (file contents):
Revision 1811 by gezelter, Fri Nov 16 15:12:21 2012 UTC vs.
Revision 1915 by gezelter, Mon Jul 29 17:55:17 2013 UTC

# Line 39 | Line 39 | const char *gengetopt_args_info_help[] = {
39    "      --sele1=selection script  select first stuntdouble set",
40    "      --sele2=selection script  select second stuntdouble set (if sele2 is not \n                                  set, use script from sele1)",
41    "      --order=INT               Lengendre Polynomial Order",
42 +  "  -z, --nzbins=INT              Number of Z bins  (default=`100')",
43    "  -m, --memory=memory specification\n                                Available memory (defaults to 2G)  \n                                  (default=`2G')",
44    "\n Group: dynamicProps\n   an option of this group is required",
45    "  -s, --selecorr                selection correlation function",
# Line 46 | Line 47 | const char *gengetopt_args_info_help[] = {
47    "  -v, --vcorr                   velocity correlation function",
48    "  -d, --dcorr                   dipole correlation function",
49    "  -l, --lcorr                   Lengendre correlation function",
50 +  "      --lcorrZ                  Lengendre correlation function binned by Z",
51    "  -M, --sdcorr                  System dipole correlation function",
52    "      --r_rcorr                 Radial rmsd",
53    "      --thetacorr               Angular rmsd",
# Line 86 | Line 88 | void clear_given (struct gengetopt_args_info *args_inf
88    args_info->sele1_given = 0 ;
89    args_info->sele2_given = 0 ;
90    args_info->order_given = 0 ;
91 +  args_info->nzbins_given = 0 ;
92    args_info->memory_given = 0 ;
93    args_info->selecorr_given = 0 ;
94    args_info->rcorr_given = 0 ;
95    args_info->vcorr_given = 0 ;
96    args_info->dcorr_given = 0 ;
97    args_info->lcorr_given = 0 ;
98 +  args_info->lcorrZ_given = 0 ;
99    args_info->sdcorr_given = 0 ;
100    args_info->r_rcorr_given = 0 ;
101    args_info->thetacorr_given = 0 ;
# Line 115 | Line 119 | void clear_args (struct gengetopt_args_info *args_info
119    args_info->sele2_arg = NULL;
120    args_info->sele2_orig = NULL;
121    args_info->order_orig = NULL;
122 +  args_info->nzbins_arg = 100;
123 +  args_info->nzbins_orig = NULL;
124    args_info->memory_arg = gengetopt_strdup ("2G");
125    args_info->memory_orig = NULL;
126    
# Line 132 | Line 138 | void init_args_info(struct gengetopt_args_info *args_i
138    args_info->sele1_help = gengetopt_args_info_help[4] ;
139    args_info->sele2_help = gengetopt_args_info_help[5] ;
140    args_info->order_help = gengetopt_args_info_help[6] ;
141 <  args_info->memory_help = gengetopt_args_info_help[7] ;
142 <  args_info->selecorr_help = gengetopt_args_info_help[9] ;
143 <  args_info->rcorr_help = gengetopt_args_info_help[10] ;
144 <  args_info->vcorr_help = gengetopt_args_info_help[11] ;
145 <  args_info->dcorr_help = gengetopt_args_info_help[12] ;
146 <  args_info->lcorr_help = gengetopt_args_info_help[13] ;
147 <  args_info->sdcorr_help = gengetopt_args_info_help[14] ;
148 <  args_info->r_rcorr_help = gengetopt_args_info_help[15] ;
149 <  args_info->thetacorr_help = gengetopt_args_info_help[16] ;
150 <  args_info->drcorr_help = gengetopt_args_info_help[17] ;
151 <  args_info->helfandEcorr_help = gengetopt_args_info_help[18] ;
152 <  args_info->momentum_help = gengetopt_args_info_help[19] ;
153 <  args_info->stresscorr_help = gengetopt_args_info_help[20] ;
141 >  args_info->nzbins_help = gengetopt_args_info_help[7] ;
142 >  args_info->memory_help = gengetopt_args_info_help[8] ;
143 >  args_info->selecorr_help = gengetopt_args_info_help[10] ;
144 >  args_info->rcorr_help = gengetopt_args_info_help[11] ;
145 >  args_info->vcorr_help = gengetopt_args_info_help[12] ;
146 >  args_info->dcorr_help = gengetopt_args_info_help[13] ;
147 >  args_info->lcorr_help = gengetopt_args_info_help[14] ;
148 >  args_info->lcorrZ_help = gengetopt_args_info_help[15] ;
149 >  args_info->sdcorr_help = gengetopt_args_info_help[16] ;
150 >  args_info->r_rcorr_help = gengetopt_args_info_help[17] ;
151 >  args_info->thetacorr_help = gengetopt_args_info_help[18] ;
152 >  args_info->drcorr_help = gengetopt_args_info_help[19] ;
153 >  args_info->helfandEcorr_help = gengetopt_args_info_help[20] ;
154 >  args_info->momentum_help = gengetopt_args_info_help[21] ;
155 >  args_info->stresscorr_help = gengetopt_args_info_help[22] ;
156    
157   }
158  
# Line 237 | Line 245 | cmdline_parser_release (struct gengetopt_args_info *ar
245    free_string_field (&(args_info->sele2_arg));
246    free_string_field (&(args_info->sele2_orig));
247    free_string_field (&(args_info->order_orig));
248 +  free_string_field (&(args_info->nzbins_orig));
249    free_string_field (&(args_info->memory_arg));
250    free_string_field (&(args_info->memory_orig));
251    
# Line 288 | Line 297 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
297      write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
298    if (args_info->order_given)
299      write_into_file(outfile, "order", args_info->order_orig, 0);
300 +  if (args_info->nzbins_given)
301 +    write_into_file(outfile, "nzbins", args_info->nzbins_orig, 0);
302    if (args_info->memory_given)
303      write_into_file(outfile, "memory", args_info->memory_orig, 0);
304    if (args_info->selecorr_given)
# Line 300 | Line 311 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
311      write_into_file(outfile, "dcorr", 0, 0 );
312    if (args_info->lcorr_given)
313      write_into_file(outfile, "lcorr", 0, 0 );
314 +  if (args_info->lcorrZ_given)
315 +    write_into_file(outfile, "lcorrZ", 0, 0 );
316    if (args_info->sdcorr_given)
317      write_into_file(outfile, "sdcorr", 0, 0 );
318    if (args_info->r_rcorr_given)
# Line 372 | Line 385 | reset_group_dynamicProps(struct gengetopt_args_info *a
385    args_info->vcorr_given = 0 ;
386    args_info->dcorr_given = 0 ;
387    args_info->lcorr_given = 0 ;
388 +  args_info->lcorrZ_given = 0 ;
389    args_info->sdcorr_given = 0 ;
390    args_info->r_rcorr_given = 0 ;
391    args_info->thetacorr_given = 0 ;
# Line 627 | Line 641 | cmdline_parser_internal (
641          { "sele1",      1, NULL, 0 },
642          { "sele2",      1, NULL, 0 },
643          { "order",      1, NULL, 0 },
644 +        { "nzbins",     1, NULL, 'z' },
645          { "memory",     1, NULL, 'm' },
646          { "selecorr",   0, NULL, 's' },
647          { "rcorr",      0, NULL, 'r' },
648          { "vcorr",      0, NULL, 'v' },
649          { "dcorr",      0, NULL, 'd' },
650          { "lcorr",      0, NULL, 'l' },
651 +        { "lcorrZ",     0, NULL, 0 },
652          { "sdcorr",     0, NULL, 'M' },
653          { "r_rcorr",    0, NULL, 0 },
654          { "thetacorr",  0, NULL, 0 },
# Line 643 | Line 659 | cmdline_parser_internal (
659          { 0,  0, 0, 0 }
660        };
661  
662 <      c = getopt_long (argc, argv, "hVi:o:m:srvdlMp", long_options, &option_index);
662 >      c = getopt_long (argc, argv, "hVi:o:z:m:srvdlMp", long_options, &option_index);
663  
664        if (c == -1) break;       /* Exit from `while (1)' loop.  */
665  
# Line 679 | Line 695 | cmdline_parser_internal (
695                &(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
696                check_ambiguity, override, 0, 0,
697                "output", 'o',
698 +              additional_error))
699 +            goto failure;
700 +        
701 +          break;
702 +        case 'z':       /* Number of Z bins.  */
703 +        
704 +        
705 +          if (update_arg( (void *)&(args_info->nzbins_arg),
706 +               &(args_info->nzbins_orig), &(args_info->nzbins_given),
707 +              &(local_args_info.nzbins_given), optarg, 0, "100", ARG_INT,
708 +              check_ambiguity, override, 0, 0,
709 +              "nzbins", 'z',
710                additional_error))
711              goto failure;
712          
# Line 844 | Line 872 | cmdline_parser_internal (
872                goto failure;
873            
874            }
875 +          /* Lengendre correlation function binned by Z.  */
876 +          else if (strcmp (long_options[option_index].name, "lcorrZ") == 0)
877 +          {
878 +          
879 +            if (args_info->dynamicProps_group_counter && override)
880 +              reset_group_dynamicProps (args_info);
881 +            args_info->dynamicProps_group_counter += 1;
882 +          
883 +            if (update_arg( 0 ,
884 +                 0 , &(args_info->lcorrZ_given),
885 +                &(local_args_info.lcorrZ_given), optarg, 0, 0, ARG_NO,
886 +                check_ambiguity, override, 0, 0,
887 +                "lcorrZ", '-',
888 +                additional_error))
889 +              goto failure;
890 +          
891 +          }
892            /* Radial rmsd.  */
893            else if (strcmp (long_options[option_index].name, "r_rcorr") == 0)
894            {

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