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root/OpenMD/trunk/src/applications/nanoparticleBuilder/icosahedralBuilderCmd.cpp
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Comparing branches/development/src/applications/nanoparticleBuilder/icosahedralBuilderCmd.cpp (file contents):
Revision 1860 by gezelter, Tue Apr 9 16:14:15 2013 UTC vs.
Revision 1876 by gezelter, Fri May 17 17:10:11 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 "icosahedralBuilderCmd.h"
31  
# Line 35 | Line 39 | const char *gengetopt_args_info_help[] = {
39    "  -h, --help                    Print help and exit",
40    "  -V, --version                 Print version and exit",
41    "  -o, --output=STRING           Output file name",
38 –  "  -d, --latticeConstant=DOUBLE  Lattice spacing in Angstroms for cubic lattice.",
42    "  -n, --shells=INT              Nanoparticle shells",
43 +  "  -d, --latticeConstant=DOUBLE  Lattice spacing in Angstroms for cubic lattice.",
44 +  "  -c, --columnAtoms=INT         Number of atoms along central column \n                                  (Decahedron only)",
45 +  "  -t, --twinAtoms=INT           Number of atoms along twin boundary (Decahedron \n                                  only)",
46 +  "  -p, --truncatedPlanes=INT     Number of truncated planes (Curling-stone \n                                  Decahedron only)",
47 +  "\n Group: clusterShape\n   a cluster shape is required",
48 +  "      --ico                     Create an Icosahedral cluster",
49 +  "      --deca                    Create a regualar Decahedral cluster",
50 +  "      --ino                     Create an Ino Decahedral cluster",
51 +  "      --marks                   Create a Marks Decahedral cluster",
52 +  "      --stone                   Create a Curling-stone Decahedral cluster",
53      0
54   };
55  
# Line 67 | Line 80 | void clear_given (struct gengetopt_args_info *args_inf
80    args_info->help_given = 0 ;
81    args_info->version_given = 0 ;
82    args_info->output_given = 0 ;
70 –  args_info->latticeConstant_given = 0 ;
83    args_info->shells_given = 0 ;
84 +  args_info->latticeConstant_given = 0 ;
85 +  args_info->columnAtoms_given = 0 ;
86 +  args_info->twinAtoms_given = 0 ;
87 +  args_info->truncatedPlanes_given = 0 ;
88 +  args_info->ico_given = 0 ;
89 +  args_info->deca_given = 0 ;
90 +  args_info->ino_given = 0 ;
91 +  args_info->marks_given = 0 ;
92 +  args_info->stone_given = 0 ;
93 +  args_info->clusterShape_group_counter = 0 ;
94   }
95  
96   static
# Line 77 | Line 99 | void clear_args (struct gengetopt_args_info *args_info
99    FIX_UNUSED (args_info);
100    args_info->output_arg = NULL;
101    args_info->output_orig = NULL;
80 –  args_info->latticeConstant_orig = NULL;
102    args_info->shells_orig = NULL;
103 +  args_info->latticeConstant_orig = NULL;
104 +  args_info->columnAtoms_orig = NULL;
105 +  args_info->twinAtoms_orig = NULL;
106 +  args_info->truncatedPlanes_orig = NULL;
107    
108   }
109  
# Line 90 | Line 115 | void init_args_info(struct gengetopt_args_info *args_i
115    args_info->help_help = gengetopt_args_info_help[0] ;
116    args_info->version_help = gengetopt_args_info_help[1] ;
117    args_info->output_help = gengetopt_args_info_help[2] ;
118 <  args_info->latticeConstant_help = gengetopt_args_info_help[3] ;
119 <  args_info->shells_help = gengetopt_args_info_help[4] ;
118 >  args_info->shells_help = gengetopt_args_info_help[3] ;
119 >  args_info->latticeConstant_help = gengetopt_args_info_help[4] ;
120 >  args_info->columnAtoms_help = gengetopt_args_info_help[5] ;
121 >  args_info->twinAtoms_help = gengetopt_args_info_help[6] ;
122 >  args_info->truncatedPlanes_help = gengetopt_args_info_help[7] ;
123 >  args_info->ico_help = gengetopt_args_info_help[9] ;
124 >  args_info->deca_help = gengetopt_args_info_help[10] ;
125 >  args_info->ino_help = gengetopt_args_info_help[11] ;
126 >  args_info->marks_help = gengetopt_args_info_help[12] ;
127 >  args_info->stone_help = gengetopt_args_info_help[13] ;
128    
129   }
130  
# Line 177 | Line 210 | cmdline_parser_release (struct gengetopt_args_info *ar
210    unsigned int i;
211    free_string_field (&(args_info->output_arg));
212    free_string_field (&(args_info->output_orig));
180 –  free_string_field (&(args_info->latticeConstant_orig));
213    free_string_field (&(args_info->shells_orig));
214 +  free_string_field (&(args_info->latticeConstant_orig));
215 +  free_string_field (&(args_info->columnAtoms_orig));
216 +  free_string_field (&(args_info->twinAtoms_orig));
217 +  free_string_field (&(args_info->truncatedPlanes_orig));
218    
219    
220    for (i = 0; i < args_info->inputs_num; ++i)
# Line 220 | Line 256 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
256      write_into_file(outfile, "version", 0, 0 );
257    if (args_info->output_given)
258      write_into_file(outfile, "output", args_info->output_orig, 0);
223 –  if (args_info->latticeConstant_given)
224 –    write_into_file(outfile, "latticeConstant", args_info->latticeConstant_orig, 0);
259    if (args_info->shells_given)
260      write_into_file(outfile, "shells", args_info->shells_orig, 0);
261 +  if (args_info->latticeConstant_given)
262 +    write_into_file(outfile, "latticeConstant", args_info->latticeConstant_orig, 0);
263 +  if (args_info->columnAtoms_given)
264 +    write_into_file(outfile, "columnAtoms", args_info->columnAtoms_orig, 0);
265 +  if (args_info->twinAtoms_given)
266 +    write_into_file(outfile, "twinAtoms", args_info->twinAtoms_orig, 0);
267 +  if (args_info->truncatedPlanes_given)
268 +    write_into_file(outfile, "truncatedPlanes", args_info->truncatedPlanes_orig, 0);
269 +  if (args_info->ico_given)
270 +    write_into_file(outfile, "ico", 0, 0 );
271 +  if (args_info->deca_given)
272 +    write_into_file(outfile, "deca", 0, 0 );
273 +  if (args_info->ino_given)
274 +    write_into_file(outfile, "ino", 0, 0 );
275 +  if (args_info->marks_given)
276 +    write_into_file(outfile, "marks", 0, 0 );
277 +  if (args_info->stone_given)
278 +    write_into_file(outfile, "stone", 0, 0 );
279    
280  
281    i = EXIT_SUCCESS;
# Line 271 | Line 323 | gengetopt_strdup (const char *s)
323    return result;
324   }
325  
326 + static void
327 + reset_group_clusterShape(struct gengetopt_args_info *args_info)
328 + {
329 +  if (! args_info->clusterShape_group_counter)
330 +    return;
331 +  
332 +  args_info->ico_given = 0 ;
333 +  args_info->deca_given = 0 ;
334 +  args_info->ino_given = 0 ;
335 +  args_info->marks_given = 0 ;
336 +  args_info->stone_given = 0 ;
337 +
338 +  args_info->clusterShape_group_counter = 0;
339 + }
340 +
341   int
342   cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info)
343   {
# Line 352 | Line 419 | cmdline_parser_required2 (struct gengetopt_args_info *
419        error = 1;
420      }
421    
422 +  if (args_info->clusterShape_group_counter == 0)
423 +    {
424 +      fprintf (stderr, "%s: %d options of group clusterShape were given. One is required%s.\n", prog_name, args_info->clusterShape_group_counter, (additional_error ? additional_error : ""));
425 +      error = 1;
426 +    }
427    
428 +
429    /* checks for dependences among options */
430  
431    return error;
# Line 515 | Line 588 | cmdline_parser_internal (
588          { "help",       0, NULL, 'h' },
589          { "version",    0, NULL, 'V' },
590          { "output",     1, NULL, 'o' },
518 –        { "latticeConstant",    1, NULL, 'd' },
591          { "shells",     1, NULL, 'n' },
592 +        { "latticeConstant",    1, NULL, 'd' },
593 +        { "columnAtoms",        1, NULL, 'c' },
594 +        { "twinAtoms",  1, NULL, 't' },
595 +        { "truncatedPlanes",    1, NULL, 'p' },
596 +        { "ico",        0, NULL, 0 },
597 +        { "deca",       0, NULL, 0 },
598 +        { "ino",        0, NULL, 0 },
599 +        { "marks",      0, NULL, 0 },
600 +        { "stone",      0, NULL, 0 },
601          { 0,  0, 0, 0 }
602        };
603  
604 <      c = getopt_long (argc, argv, "hVo:d:n:", long_options, &option_index);
604 >      c = getopt_long (argc, argv, "hVo:n:d:c:t:p:", long_options, &option_index);
605  
606        if (c == -1) break;       /* Exit from `while (1)' loop.  */
607  
# Line 548 | Line 629 | cmdline_parser_internal (
629              goto failure;
630          
631            break;
632 +        case 'n':       /* Nanoparticle shells.  */
633 +        
634 +        
635 +          if (update_arg( (void *)&(args_info->shells_arg),
636 +               &(args_info->shells_orig), &(args_info->shells_given),
637 +              &(local_args_info.shells_given), optarg, 0, 0, ARG_INT,
638 +              check_ambiguity, override, 0, 0,
639 +              "shells", 'n',
640 +              additional_error))
641 +            goto failure;
642 +        
643 +          break;
644          case 'd':       /* Lattice spacing in Angstroms for cubic lattice..  */
645          
646          
# Line 560 | Line 653 | cmdline_parser_internal (
653              goto failure;
654          
655            break;
656 <        case 'n':       /* Nanoparticle shells.  */
656 >        case 'c':       /* Number of atoms along central column (Decahedron only).  */
657          
658          
659 <          if (update_arg( (void *)&(args_info->shells_arg),
660 <               &(args_info->shells_orig), &(args_info->shells_given),
661 <              &(local_args_info.shells_given), optarg, 0, 0, ARG_INT,
659 >          if (update_arg( (void *)&(args_info->columnAtoms_arg),
660 >               &(args_info->columnAtoms_orig), &(args_info->columnAtoms_given),
661 >              &(local_args_info.columnAtoms_given), optarg, 0, 0, ARG_INT,
662                check_ambiguity, override, 0, 0,
663 <              "shells", 'n',
663 >              "columnAtoms", 'c',
664                additional_error))
665              goto failure;
666          
667            break;
668 +        case 't':       /* Number of atoms along twin boundary (Decahedron only).  */
669 +        
670 +        
671 +          if (update_arg( (void *)&(args_info->twinAtoms_arg),
672 +               &(args_info->twinAtoms_orig), &(args_info->twinAtoms_given),
673 +              &(local_args_info.twinAtoms_given), optarg, 0, 0, ARG_INT,
674 +              check_ambiguity, override, 0, 0,
675 +              "twinAtoms", 't',
676 +              additional_error))
677 +            goto failure;
678 +        
679 +          break;
680 +        case 'p':       /* Number of truncated planes (Curling-stone Decahedron only).  */
681 +        
682 +        
683 +          if (update_arg( (void *)&(args_info->truncatedPlanes_arg),
684 +               &(args_info->truncatedPlanes_orig), &(args_info->truncatedPlanes_given),
685 +              &(local_args_info.truncatedPlanes_given), optarg, 0, 0, ARG_INT,
686 +              check_ambiguity, override, 0, 0,
687 +              "truncatedPlanes", 'p',
688 +              additional_error))
689 +            goto failure;
690 +        
691 +          break;
692  
693          case 0: /* Long option with no short option */
694 +          /* Create an Icosahedral cluster.  */
695 +          if (strcmp (long_options[option_index].name, "ico") == 0)
696 +          {
697 +          
698 +            if (args_info->clusterShape_group_counter && override)
699 +              reset_group_clusterShape (args_info);
700 +            args_info->clusterShape_group_counter += 1;
701 +          
702 +            if (update_arg( 0 ,
703 +                 0 , &(args_info->ico_given),
704 +                &(local_args_info.ico_given), optarg, 0, 0, ARG_NO,
705 +                check_ambiguity, override, 0, 0,
706 +                "ico", '-',
707 +                additional_error))
708 +              goto failure;
709 +          
710 +          }
711 +          /* Create a regualar Decahedral cluster.  */
712 +          else if (strcmp (long_options[option_index].name, "deca") == 0)
713 +          {
714 +          
715 +            if (args_info->clusterShape_group_counter && override)
716 +              reset_group_clusterShape (args_info);
717 +            args_info->clusterShape_group_counter += 1;
718 +          
719 +            if (update_arg( 0 ,
720 +                 0 , &(args_info->deca_given),
721 +                &(local_args_info.deca_given), optarg, 0, 0, ARG_NO,
722 +                check_ambiguity, override, 0, 0,
723 +                "deca", '-',
724 +                additional_error))
725 +              goto failure;
726 +          
727 +          }
728 +          /* Create an Ino Decahedral cluster.  */
729 +          else if (strcmp (long_options[option_index].name, "ino") == 0)
730 +          {
731 +          
732 +            if (args_info->clusterShape_group_counter && override)
733 +              reset_group_clusterShape (args_info);
734 +            args_info->clusterShape_group_counter += 1;
735 +          
736 +            if (update_arg( 0 ,
737 +                 0 , &(args_info->ino_given),
738 +                &(local_args_info.ino_given), optarg, 0, 0, ARG_NO,
739 +                check_ambiguity, override, 0, 0,
740 +                "ino", '-',
741 +                additional_error))
742 +              goto failure;
743 +          
744 +          }
745 +          /* Create a Marks Decahedral cluster.  */
746 +          else if (strcmp (long_options[option_index].name, "marks") == 0)
747 +          {
748 +          
749 +            if (args_info->clusterShape_group_counter && override)
750 +              reset_group_clusterShape (args_info);
751 +            args_info->clusterShape_group_counter += 1;
752 +          
753 +            if (update_arg( 0 ,
754 +                 0 , &(args_info->marks_given),
755 +                &(local_args_info.marks_given), optarg, 0, 0, ARG_NO,
756 +                check_ambiguity, override, 0, 0,
757 +                "marks", '-',
758 +                additional_error))
759 +              goto failure;
760 +          
761 +          }
762 +          /* Create a Curling-stone Decahedral cluster.  */
763 +          else if (strcmp (long_options[option_index].name, "stone") == 0)
764 +          {
765 +          
766 +            if (args_info->clusterShape_group_counter && override)
767 +              reset_group_clusterShape (args_info);
768 +            args_info->clusterShape_group_counter += 1;
769 +          
770 +            if (update_arg( 0 ,
771 +                 0 , &(args_info->stone_given),
772 +                &(local_args_info.stone_given), optarg, 0, 0, ARG_NO,
773 +                check_ambiguity, override, 0, 0,
774 +                "stone", '-',
775 +                additional_error))
776 +              goto failure;
777 +          
778 +          }
779 +          
780 +          break;
781          case '?':       /* Invalid option.  */
782            /* `getopt_long' already printed an error message.  */
783            goto failure;
# Line 584 | Line 788 | cmdline_parser_internal (
788          } /* switch */
789      } /* while */
790  
791 +  if (args_info->clusterShape_group_counter > 1)
792 +    {
793 +      fprintf (stderr, "%s: %d options of group clusterShape were given. One is required%s.\n", argv[0], args_info->clusterShape_group_counter, (additional_error ? additional_error : ""));
794 +      error = 1;
795 +    }
796 +  
797  
798  
799    if (check_required)

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