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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 1933 by gezelter, Mon Jul 29 17:55:17 2013 UTC vs.
Revision 1934 by gezelter, Mon Aug 26 14:15:09 2013 UTC

# Line 48 | Line 48 | const char *gengetopt_args_info_help[] = {
48    "  -d, --dcorr                   dipole correlation function",
49    "  -l, --lcorr                   Lengendre correlation function",
50    "      --lcorrZ                  Lengendre correlation function binned by Z",
51 +  "      --cohZ                    Lengendre correlation function for OH bond \n                                  vectors binned by Z",
52    "  -M, --sdcorr                  System dipole correlation function",
53    "      --r_rcorr                 Radial rmsd",
54    "      --thetacorr               Angular rmsd",
# Line 96 | Line 97 | void clear_given (struct gengetopt_args_info *args_inf
97    args_info->dcorr_given = 0 ;
98    args_info->lcorr_given = 0 ;
99    args_info->lcorrZ_given = 0 ;
100 +  args_info->cohZ_given = 0 ;
101    args_info->sdcorr_given = 0 ;
102    args_info->r_rcorr_given = 0 ;
103    args_info->thetacorr_given = 0 ;
# Line 146 | Line 148 | void init_args_info(struct gengetopt_args_info *args_i
148    args_info->dcorr_help = gengetopt_args_info_help[13] ;
149    args_info->lcorr_help = gengetopt_args_info_help[14] ;
150    args_info->lcorrZ_help = gengetopt_args_info_help[15] ;
151 <  args_info->sdcorr_help = gengetopt_args_info_help[16] ;
152 <  args_info->r_rcorr_help = gengetopt_args_info_help[17] ;
153 <  args_info->thetacorr_help = gengetopt_args_info_help[18] ;
154 <  args_info->drcorr_help = gengetopt_args_info_help[19] ;
155 <  args_info->helfandEcorr_help = gengetopt_args_info_help[20] ;
156 <  args_info->momentum_help = gengetopt_args_info_help[21] ;
157 <  args_info->stresscorr_help = gengetopt_args_info_help[22] ;
151 >  args_info->cohZ_help = gengetopt_args_info_help[16] ;
152 >  args_info->sdcorr_help = gengetopt_args_info_help[17] ;
153 >  args_info->r_rcorr_help = gengetopt_args_info_help[18] ;
154 >  args_info->thetacorr_help = gengetopt_args_info_help[19] ;
155 >  args_info->drcorr_help = gengetopt_args_info_help[20] ;
156 >  args_info->helfandEcorr_help = gengetopt_args_info_help[21] ;
157 >  args_info->momentum_help = gengetopt_args_info_help[22] ;
158 >  args_info->stresscorr_help = gengetopt_args_info_help[23] ;
159    
160   }
161  
# Line 313 | Line 316 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
316      write_into_file(outfile, "lcorr", 0, 0 );
317    if (args_info->lcorrZ_given)
318      write_into_file(outfile, "lcorrZ", 0, 0 );
319 +  if (args_info->cohZ_given)
320 +    write_into_file(outfile, "cohZ", 0, 0 );
321    if (args_info->sdcorr_given)
322      write_into_file(outfile, "sdcorr", 0, 0 );
323    if (args_info->r_rcorr_given)
# Line 386 | Line 391 | reset_group_dynamicProps(struct gengetopt_args_info *a
391    args_info->dcorr_given = 0 ;
392    args_info->lcorr_given = 0 ;
393    args_info->lcorrZ_given = 0 ;
394 +  args_info->cohZ_given = 0 ;
395    args_info->sdcorr_given = 0 ;
396    args_info->r_rcorr_given = 0 ;
397    args_info->thetacorr_given = 0 ;
# Line 649 | Line 655 | cmdline_parser_internal (
655          { "dcorr",      0, NULL, 'd' },
656          { "lcorr",      0, NULL, 'l' },
657          { "lcorrZ",     0, NULL, 0 },
658 +        { "cohZ",       0, NULL, 0 },
659          { "sdcorr",     0, NULL, 'M' },
660          { "r_rcorr",    0, NULL, 0 },
661          { "thetacorr",  0, NULL, 0 },
# Line 889 | Line 896 | cmdline_parser_internal (
896                goto failure;
897            
898            }
899 +          /* Lengendre correlation function for OH bond vectors binned by Z.  */
900 +          else if (strcmp (long_options[option_index].name, "cohZ") == 0)
901 +          {
902 +          
903 +            if (args_info->dynamicProps_group_counter && override)
904 +              reset_group_dynamicProps (args_info);
905 +            args_info->dynamicProps_group_counter += 1;
906 +          
907 +            if (update_arg( 0 ,
908 +                 0 , &(args_info->cohZ_given),
909 +                &(local_args_info.cohZ_given), optarg, 0, 0, ARG_NO,
910 +                check_ambiguity, override, 0, 0,
911 +                "cohZ", '-',
912 +                additional_error))
913 +              goto failure;
914 +          
915 +          }
916            /* Radial rmsd.  */
917            else if (strcmp (long_options[option_index].name, "r_rcorr") == 0)
918            {

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