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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 1939 by gezelter, Thu Oct 31 18:18:57 2013 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 "DynamicPropsCmd.h"
31  
# Line 39 | Line 43 | const char *gengetopt_args_info_help[] = {
43    "      --sele1=selection script  select first stuntdouble set",
44    "      --sele2=selection script  select second stuntdouble set (if sele2 is not \n                                  set, use script from sele1)",
45    "      --order=INT               Lengendre Polynomial Order",
46 +  "  -z, --nzbins=INT              Number of Z bins  (default=`100')",
47    "  -m, --memory=memory specification\n                                Available memory (defaults to 2G)  \n                                  (default=`2G')",
48    "\n Group: dynamicProps\n   an option of this group is required",
49    "  -s, --selecorr                selection correlation function",
# Line 46 | Line 51 | const char *gengetopt_args_info_help[] = {
51    "  -v, --vcorr                   velocity correlation function",
52    "  -d, --dcorr                   dipole correlation function",
53    "  -l, --lcorr                   Lengendre correlation function",
54 +  "      --lcorrZ                  Lengendre correlation function binned by Z",
55 +  "      --cohZ                    Lengendre correlation function for OH bond \n                                  vectors binned by Z",
56    "  -M, --sdcorr                  System dipole correlation function",
57    "      --r_rcorr                 Radial rmsd",
58    "      --thetacorr               Angular rmsd",
# Line 86 | Line 93 | void clear_given (struct gengetopt_args_info *args_inf
93    args_info->sele1_given = 0 ;
94    args_info->sele2_given = 0 ;
95    args_info->order_given = 0 ;
96 +  args_info->nzbins_given = 0 ;
97    args_info->memory_given = 0 ;
98    args_info->selecorr_given = 0 ;
99    args_info->rcorr_given = 0 ;
100    args_info->vcorr_given = 0 ;
101    args_info->dcorr_given = 0 ;
102    args_info->lcorr_given = 0 ;
103 +  args_info->lcorrZ_given = 0 ;
104 +  args_info->cohZ_given = 0 ;
105    args_info->sdcorr_given = 0 ;
106    args_info->r_rcorr_given = 0 ;
107    args_info->thetacorr_given = 0 ;
# Line 115 | Line 125 | void clear_args (struct gengetopt_args_info *args_info
125    args_info->sele2_arg = NULL;
126    args_info->sele2_orig = NULL;
127    args_info->order_orig = NULL;
128 +  args_info->nzbins_arg = 100;
129 +  args_info->nzbins_orig = NULL;
130    args_info->memory_arg = gengetopt_strdup ("2G");
131    args_info->memory_orig = NULL;
132    
# Line 132 | Line 144 | void init_args_info(struct gengetopt_args_info *args_i
144    args_info->sele1_help = gengetopt_args_info_help[4] ;
145    args_info->sele2_help = gengetopt_args_info_help[5] ;
146    args_info->order_help = gengetopt_args_info_help[6] ;
147 <  args_info->memory_help = gengetopt_args_info_help[7] ;
148 <  args_info->selecorr_help = gengetopt_args_info_help[9] ;
149 <  args_info->rcorr_help = gengetopt_args_info_help[10] ;
150 <  args_info->vcorr_help = gengetopt_args_info_help[11] ;
151 <  args_info->dcorr_help = gengetopt_args_info_help[12] ;
152 <  args_info->lcorr_help = gengetopt_args_info_help[13] ;
153 <  args_info->sdcorr_help = gengetopt_args_info_help[14] ;
154 <  args_info->r_rcorr_help = gengetopt_args_info_help[15] ;
155 <  args_info->thetacorr_help = gengetopt_args_info_help[16] ;
156 <  args_info->drcorr_help = gengetopt_args_info_help[17] ;
157 <  args_info->helfandEcorr_help = gengetopt_args_info_help[18] ;
158 <  args_info->momentum_help = gengetopt_args_info_help[19] ;
159 <  args_info->stresscorr_help = gengetopt_args_info_help[20] ;
147 >  args_info->nzbins_help = gengetopt_args_info_help[7] ;
148 >  args_info->memory_help = gengetopt_args_info_help[8] ;
149 >  args_info->selecorr_help = gengetopt_args_info_help[10] ;
150 >  args_info->rcorr_help = gengetopt_args_info_help[11] ;
151 >  args_info->vcorr_help = gengetopt_args_info_help[12] ;
152 >  args_info->dcorr_help = gengetopt_args_info_help[13] ;
153 >  args_info->lcorr_help = gengetopt_args_info_help[14] ;
154 >  args_info->lcorrZ_help = gengetopt_args_info_help[15] ;
155 >  args_info->cohZ_help = gengetopt_args_info_help[16] ;
156 >  args_info->sdcorr_help = gengetopt_args_info_help[17] ;
157 >  args_info->r_rcorr_help = gengetopt_args_info_help[18] ;
158 >  args_info->thetacorr_help = gengetopt_args_info_help[19] ;
159 >  args_info->drcorr_help = gengetopt_args_info_help[20] ;
160 >  args_info->helfandEcorr_help = gengetopt_args_info_help[21] ;
161 >  args_info->momentum_help = gengetopt_args_info_help[22] ;
162 >  args_info->stresscorr_help = gengetopt_args_info_help[23] ;
163    
164   }
165  
# Line 237 | Line 252 | cmdline_parser_release (struct gengetopt_args_info *ar
252    free_string_field (&(args_info->sele2_arg));
253    free_string_field (&(args_info->sele2_orig));
254    free_string_field (&(args_info->order_orig));
255 +  free_string_field (&(args_info->nzbins_orig));
256    free_string_field (&(args_info->memory_arg));
257    free_string_field (&(args_info->memory_orig));
258    
# Line 288 | Line 304 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
304      write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
305    if (args_info->order_given)
306      write_into_file(outfile, "order", args_info->order_orig, 0);
307 +  if (args_info->nzbins_given)
308 +    write_into_file(outfile, "nzbins", args_info->nzbins_orig, 0);
309    if (args_info->memory_given)
310      write_into_file(outfile, "memory", args_info->memory_orig, 0);
311    if (args_info->selecorr_given)
# Line 300 | Line 318 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
318      write_into_file(outfile, "dcorr", 0, 0 );
319    if (args_info->lcorr_given)
320      write_into_file(outfile, "lcorr", 0, 0 );
321 +  if (args_info->lcorrZ_given)
322 +    write_into_file(outfile, "lcorrZ", 0, 0 );
323 +  if (args_info->cohZ_given)
324 +    write_into_file(outfile, "cohZ", 0, 0 );
325    if (args_info->sdcorr_given)
326      write_into_file(outfile, "sdcorr", 0, 0 );
327    if (args_info->r_rcorr_given)
# Line 372 | Line 394 | reset_group_dynamicProps(struct gengetopt_args_info *a
394    args_info->vcorr_given = 0 ;
395    args_info->dcorr_given = 0 ;
396    args_info->lcorr_given = 0 ;
397 +  args_info->lcorrZ_given = 0 ;
398 +  args_info->cohZ_given = 0 ;
399    args_info->sdcorr_given = 0 ;
400    args_info->r_rcorr_given = 0 ;
401    args_info->thetacorr_given = 0 ;
# Line 627 | Line 651 | cmdline_parser_internal (
651          { "sele1",      1, NULL, 0 },
652          { "sele2",      1, NULL, 0 },
653          { "order",      1, NULL, 0 },
654 +        { "nzbins",     1, NULL, 'z' },
655          { "memory",     1, NULL, 'm' },
656          { "selecorr",   0, NULL, 's' },
657          { "rcorr",      0, NULL, 'r' },
658          { "vcorr",      0, NULL, 'v' },
659          { "dcorr",      0, NULL, 'd' },
660          { "lcorr",      0, NULL, 'l' },
661 +        { "lcorrZ",     0, NULL, 0 },
662 +        { "cohZ",       0, NULL, 0 },
663          { "sdcorr",     0, NULL, 'M' },
664          { "r_rcorr",    0, NULL, 0 },
665          { "thetacorr",  0, NULL, 0 },
# Line 643 | Line 670 | cmdline_parser_internal (
670          { 0,  0, 0, 0 }
671        };
672  
673 <      c = getopt_long (argc, argv, "hVi:o:m:srvdlMp", long_options, &option_index);
673 >      c = getopt_long (argc, argv, "hVi:o:z:m:srvdlMp", long_options, &option_index);
674  
675        if (c == -1) break;       /* Exit from `while (1)' loop.  */
676  
# Line 683 | Line 710 | cmdline_parser_internal (
710              goto failure;
711          
712            break;
713 +        case 'z':       /* Number of Z bins.  */
714 +        
715 +        
716 +          if (update_arg( (void *)&(args_info->nzbins_arg),
717 +               &(args_info->nzbins_orig), &(args_info->nzbins_given),
718 +              &(local_args_info.nzbins_given), optarg, 0, "100", ARG_INT,
719 +              check_ambiguity, override, 0, 0,
720 +              "nzbins", 'z',
721 +              additional_error))
722 +            goto failure;
723 +        
724 +          break;
725          case 'm':       /* Available memory (defaults to 2G).  */
726          
727          
# Line 840 | Line 879 | cmdline_parser_internal (
879                  &(local_args_info.order_given), optarg, 0, 0, ARG_INT,
880                  check_ambiguity, override, 0, 0,
881                  "order", '-',
882 +                additional_error))
883 +              goto failure;
884 +          
885 +          }
886 +          /* Lengendre correlation function binned by Z.  */
887 +          else if (strcmp (long_options[option_index].name, "lcorrZ") == 0)
888 +          {
889 +          
890 +            if (args_info->dynamicProps_group_counter && override)
891 +              reset_group_dynamicProps (args_info);
892 +            args_info->dynamicProps_group_counter += 1;
893 +          
894 +            if (update_arg( 0 ,
895 +                 0 , &(args_info->lcorrZ_given),
896 +                &(local_args_info.lcorrZ_given), optarg, 0, 0, ARG_NO,
897 +                check_ambiguity, override, 0, 0,
898 +                "lcorrZ", '-',
899                  additional_error))
900                goto failure;
901            
902            }
903 +          /* Lengendre correlation function for OH bond vectors binned by Z.  */
904 +          else if (strcmp (long_options[option_index].name, "cohZ") == 0)
905 +          {
906 +          
907 +            if (args_info->dynamicProps_group_counter && override)
908 +              reset_group_dynamicProps (args_info);
909 +            args_info->dynamicProps_group_counter += 1;
910 +          
911 +            if (update_arg( 0 ,
912 +                 0 , &(args_info->cohZ_given),
913 +                &(local_args_info.cohZ_given), optarg, 0, 0, ARG_NO,
914 +                check_ambiguity, override, 0, 0,
915 +                "cohZ", '-',
916 +                additional_error))
917 +              goto failure;
918 +          
919 +          }
920            /* Radial rmsd.  */
921            else if (strcmp (long_options[option_index].name, "r_rcorr") == 0)
922            {

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