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root/OpenMD/trunk/src/applications/sequentialProps/SequentialPropsCmd.cpp
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Comparing trunk/src/applications/sequentialProps/SequentialPropsCmd.cpp (file contents):
Revision 2029 by gezelter, Thu Oct 30 18:51:38 2014 UTC vs.
Revision 2035 by gezelter, Tue Nov 4 15:31:51 2014 UTC

# Line 42 | Line 42 | const char *gengetopt_args_info_help[] = {
42    "  -o, --output=filename         output file name",
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 <  "  -n, --nbins=INT               Number of bins  (default=`100')",
45 >  "  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')",
46 >  "      --nbins_z=INT             number of bins in z axis  (default=`100')",
47    "  -z, --referenceZ=DOUBLE       Reference z-height of solid surface",
48    "  -r, --dropletR=DOUBLE         Droplet radius in angstroms",
49 +  "      --threshDens=DOUBLE       Threshold Density in g/cm^3",
50    "\n Group: sequentialProps\n   an option of this group is required",
51    "  -c, --com                     selection center of mass",
52    "      --ca1                     contact angle of selection (using center of \n                                  mass)",
# Line 83 | Line 85 | void clear_given (struct gengetopt_args_info *args_inf
85    args_info->sele1_given = 0 ;
86    args_info->sele2_given = 0 ;
87    args_info->nbins_given = 0 ;
88 +  args_info->nbins_z_given = 0 ;
89    args_info->referenceZ_given = 0 ;
90    args_info->dropletR_given = 0 ;
91 +  args_info->threshDens_given = 0 ;
92    args_info->com_given = 0 ;
93    args_info->ca1_given = 0 ;
94    args_info->ca2_given = 0 ;
# Line 105 | Line 109 | void clear_args (struct gengetopt_args_info *args_info
109    args_info->sele2_orig = NULL;
110    args_info->nbins_arg = 100;
111    args_info->nbins_orig = NULL;
112 +  args_info->nbins_z_arg = 100;
113 +  args_info->nbins_z_orig = NULL;
114    args_info->referenceZ_orig = NULL;
115    args_info->dropletR_orig = NULL;
116 +  args_info->threshDens_orig = NULL;
117    
118   }
119  
# Line 122 | Line 129 | void init_args_info(struct gengetopt_args_info *args_i
129    args_info->sele1_help = gengetopt_args_info_help[4] ;
130    args_info->sele2_help = gengetopt_args_info_help[5] ;
131    args_info->nbins_help = gengetopt_args_info_help[6] ;
132 <  args_info->referenceZ_help = gengetopt_args_info_help[7] ;
133 <  args_info->dropletR_help = gengetopt_args_info_help[8] ;
134 <  args_info->com_help = gengetopt_args_info_help[10] ;
135 <  args_info->ca1_help = gengetopt_args_info_help[11] ;
136 <  args_info->ca2_help = gengetopt_args_info_help[12] ;
132 >  args_info->nbins_z_help = gengetopt_args_info_help[7] ;
133 >  args_info->referenceZ_help = gengetopt_args_info_help[8] ;
134 >  args_info->dropletR_help = gengetopt_args_info_help[9] ;
135 >  args_info->threshDens_help = gengetopt_args_info_help[10] ;
136 >  args_info->com_help = gengetopt_args_info_help[12] ;
137 >  args_info->ca1_help = gengetopt_args_info_help[13] ;
138 >  args_info->ca2_help = gengetopt_args_info_help[14] ;
139    
140   }
141  
# Line 219 | Line 228 | cmdline_parser_release (struct gengetopt_args_info *ar
228    free_string_field (&(args_info->sele2_arg));
229    free_string_field (&(args_info->sele2_orig));
230    free_string_field (&(args_info->nbins_orig));
231 +  free_string_field (&(args_info->nbins_z_orig));
232    free_string_field (&(args_info->referenceZ_orig));
233    free_string_field (&(args_info->dropletR_orig));
234 +  free_string_field (&(args_info->threshDens_orig));
235    
236    
237    for (i = 0; i < args_info->inputs_num; ++i)
# Line 270 | Line 281 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
281      write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
282    if (args_info->nbins_given)
283      write_into_file(outfile, "nbins", args_info->nbins_orig, 0);
284 +  if (args_info->nbins_z_given)
285 +    write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
286    if (args_info->referenceZ_given)
287      write_into_file(outfile, "referenceZ", args_info->referenceZ_orig, 0);
288    if (args_info->dropletR_given)
289      write_into_file(outfile, "dropletR", args_info->dropletR_orig, 0);
290 +  if (args_info->threshDens_given)
291 +    write_into_file(outfile, "threshDens", args_info->threshDens_orig, 0);
292    if (args_info->com_given)
293      write_into_file(outfile, "com", 0, 0 );
294    if (args_info->ca1_given)
# Line 587 | Line 602 | cmdline_parser_internal (
602          { "output",     1, NULL, 'o' },
603          { "sele1",      1, NULL, 0 },
604          { "sele2",      1, NULL, 0 },
605 <        { "nbins",      1, NULL, 'n' },
605 >        { "nbins",      1, NULL, 'b' },
606 >        { "nbins_z",    1, NULL, 0 },
607          { "referenceZ", 1, NULL, 'z' },
608          { "dropletR",   1, NULL, 'r' },
609 +        { "threshDens", 1, NULL, 0 },
610          { "com",        0, NULL, 'c' },
611          { "ca1",        0, NULL, 0 },
612          { "ca2",        0, NULL, 0 },
613          { 0,  0, 0, 0 }
614        };
615  
616 <      c = getopt_long (argc, argv, "hVi:o:n:z:r:c", long_options, &option_index);
616 >      c = getopt_long (argc, argv, "hVi:o:b:z:r:c", long_options, &option_index);
617  
618        if (c == -1) break;       /* Exit from `while (1)' loop.  */
619  
# Line 636 | Line 653 | cmdline_parser_internal (
653              goto failure;
654          
655            break;
656 <        case 'n':       /* Number of bins.  */
656 >        case 'b':       /* number of bins (general purpose).  */
657          
658          
659            if (update_arg( (void *)&(args_info->nbins_arg),
660                 &(args_info->nbins_orig), &(args_info->nbins_given),
661                &(local_args_info.nbins_given), optarg, 0, "100", ARG_INT,
662                check_ambiguity, override, 0, 0,
663 <              "nbins", 'n',
663 >              "nbins", 'b',
664                additional_error))
665              goto failure;
666          
# Line 717 | Line 734 | cmdline_parser_internal (
734                goto failure;
735            
736            }
737 +          /* number of bins in z axis.  */
738 +          else if (strcmp (long_options[option_index].name, "nbins_z") == 0)
739 +          {
740 +          
741 +          
742 +            if (update_arg( (void *)&(args_info->nbins_z_arg),
743 +                 &(args_info->nbins_z_orig), &(args_info->nbins_z_given),
744 +                &(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
745 +                check_ambiguity, override, 0, 0,
746 +                "nbins_z", '-',
747 +                additional_error))
748 +              goto failure;
749 +          
750 +          }
751 +          /* Threshold Density in g/cm^3.  */
752 +          else if (strcmp (long_options[option_index].name, "threshDens") == 0)
753 +          {
754 +          
755 +          
756 +            if (update_arg( (void *)&(args_info->threshDens_arg),
757 +                 &(args_info->threshDens_orig), &(args_info->threshDens_given),
758 +                &(local_args_info.threshDens_given), optarg, 0, 0, ARG_DOUBLE,
759 +                check_ambiguity, override, 0, 0,
760 +                "threshDens", '-',
761 +                additional_error))
762 +              goto failure;
763 +          
764 +          }
765            /* contact angle of selection (using center of mass).  */
766            else if (strcmp (long_options[option_index].name, "ca1") == 0)
767            {

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