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root/group/trunk/OOPSE/utils/Dump2XYZCmd.c
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Comparing trunk/OOPSE/utils/Dump2XYZCmd.c (file contents):
Revision 1118 by tim, Mon Apr 19 03:52:27 2004 UTC vs.
Revision 1126 by tim, Tue Apr 20 05:39:38 2004 UTC

# Line 38 | Line 38 | cmdline_parser_print_help (void)
38    printf("  -h, --help             Print help and exit\n");
39    printf("  -V, --version          Print version and exit\n");
40    printf("  -i, --input=filename   input dump file\n");
41 <  printf("  -o, --output=STRING    output file name\n");
41 >  printf("  -o, --output=filename  output file name\n");
42    printf("  -n, --frame=INT        print every n frame  (default=`1')\n");
43    printf("  -d, --dipole           print the dipole moments  (default=off)\n");
44    printf("  -w, --water            skip the the waters  (default=off)\n");
45    printf("  -m, --periodicBox      map to the periodic box  (default=off)\n");
46 <  printf("  -r, --replace          replace the atom types of zconstraint molecules  \n                           (default=off)\n");
46 >  printf("  -z, --zconstraint      replace the atom types of zconstraint molecules  \n                           (default=off)\n");
47 >  printf("  -r, --rigidbody        add a pseudo COM atom to rigidbody  (default=off)\n");
48 >  printf("  -t, --watertype        replace the atom type of water model  (default=on)\n");
49    printf("  -s, --ignore=atomtype  ignore the atom types\n");
50    printf("      --repeatX=INT      The number of images to repeat in the x direction  \n                           (default=`0')\n");
51    printf("      --repeatY=INT      The number of images to repeat in the y direction  \n                           (default=`0')\n");
# Line 87 | Line 89 | cmdline_parser (int argc, char * const *argv, struct g
89    args_info->dipole_given = 0 ;
90    args_info->water_given = 0 ;
91    args_info->periodicBox_given = 0 ;
92 <  args_info->replace_given = 0 ;
92 >  args_info->zconstraint_given = 0 ;
93 >  args_info->rigidbody_given = 0 ;
94 >  args_info->watertype_given = 0 ;
95    args_info->ignore_given = 0 ;
96    args_info->repeatX_given = 0 ;
97    args_info->repeatY_given = 0 ;
# Line 99 | Line 103 | cmdline_parser (int argc, char * const *argv, struct g
103    args_info->dipole_flag = 0;\
104    args_info->water_flag = 0;\
105    args_info->periodicBox_flag = 0;\
106 <  args_info->replace_flag = 0;\
106 >  args_info->zconstraint_flag = 0;\
107 >  args_info->rigidbody_flag = 0;\
108 >  args_info->watertype_flag = 1;\
109    args_info->ignore_arg = NULL; \
110    args_info->repeatX_arg = 0 ;\
111    args_info->repeatY_arg = 0 ;\
# Line 127 | Line 133 | cmdline_parser (int argc, char * const *argv, struct g
133          { "dipole",     0, NULL, 'd' },
134          { "water",      0, NULL, 'w' },
135          { "periodicBox",        0, NULL, 'm' },
136 <        { "replace",    0, NULL, 'r' },
136 >        { "zconstraint",        0, NULL, 'z' },
137 >        { "rigidbody",  0, NULL, 'r' },
138 >        { "watertype",  0, NULL, 't' },
139          { "ignore",     1, NULL, 's' },
140          { "repeatX",    1, NULL, 0 },
141          { "repeatY",    1, NULL, 0 },
# Line 136 | Line 144 | cmdline_parser (int argc, char * const *argv, struct g
144        };
145  
146        stop_char = 0;
147 <      c = getopt_long (argc, argv, "hVi:o:n:dwmrs:", long_options, &option_index);
147 >      c = getopt_long (argc, argv, "hVi:o:n:dwmzrts:", long_options, &option_index);
148  
149        if (c == -1) break;       /* Exit from `while (1)' loop.  */
150  
# Line 218 | Line 226 | cmdline_parser (int argc, char * const *argv, struct g
226            args_info->periodicBox_flag = !(args_info->periodicBox_flag);
227            break;
228  
229 <        case 'r':       /* replace the atom types of zconstraint molecules.  */
230 <          if (args_info->replace_given)
229 >        case 'z':       /* replace the atom types of zconstraint molecules.  */
230 >          if (args_info->zconstraint_given)
231              {
232 <              fprintf (stderr, "%s: `--replace' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
232 >              fprintf (stderr, "%s: `--zconstraint' (`-z') option given more than once\n", CMDLINE_PARSER_PACKAGE);
233 >              clear_args ();
234 >              exit (EXIT_FAILURE);
235 >            }
236 >          args_info->zconstraint_given = 1;
237 >          args_info->zconstraint_flag = !(args_info->zconstraint_flag);
238 >          break;
239 >
240 >        case 'r':       /* add a pseudo COM atom to rigidbody.  */
241 >          if (args_info->rigidbody_given)
242 >            {
243 >              fprintf (stderr, "%s: `--rigidbody' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
244                clear_args ();
245                exit (EXIT_FAILURE);
246              }
247 <          args_info->replace_given = 1;
248 <          args_info->replace_flag = !(args_info->replace_flag);
247 >          args_info->rigidbody_given = 1;
248 >          args_info->rigidbody_flag = !(args_info->rigidbody_flag);
249            break;
250  
251 +        case 't':       /* replace the atom type of water model.  */
252 +          if (args_info->watertype_given)
253 +            {
254 +              fprintf (stderr, "%s: `--watertype' (`-t') option given more than once\n", CMDLINE_PARSER_PACKAGE);
255 +              clear_args ();
256 +              exit (EXIT_FAILURE);
257 +            }
258 +          args_info->watertype_given = 1;
259 +          args_info->watertype_flag = !(args_info->watertype_flag);
260 +          break;
261 +
262          case 's':       /* ignore the atom types.  */
263            args_info->ignore_given++;
264            ignore_new = (struct ignore_list *) malloc (sizeof (struct ignore_list));

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