44 |
|
printf(" --order=INT Lengendre Polynomial Order\n"); |
45 |
|
printf("\n"); |
46 |
|
printf(" Group: dynamicProps an option of this group is required\n"); |
47 |
< |
printf(" -r, --rcorr rmsd\n"); |
47 |
> |
printf(" -m, --rmsd rmsd\n"); |
48 |
> |
printf(" -r, --rcorr position correlation function\n"); |
49 |
|
printf(" -v, --vcorr velocity correlation function\n"); |
50 |
|
printf(" -d, --dcorr dipole correlation function\n"); |
51 |
|
printf(" -l, --lcorr Lengendre correlation function\n"); |
81 |
|
args_info->sele1_given = 0 ; |
82 |
|
args_info->sele2_given = 0 ; |
83 |
|
args_info->order_given = 0 ; |
84 |
+ |
args_info->rmsd_given = 0 ; |
85 |
|
args_info->rcorr_given = 0 ; |
86 |
|
args_info->vcorr_given = 0 ; |
87 |
|
args_info->dcorr_given = 0 ; |
113 |
|
{ "sele1", 1, NULL, 0 }, |
114 |
|
{ "sele2", 1, NULL, 0 }, |
115 |
|
{ "order", 1, NULL, 0 }, |
116 |
+ |
{ "rmsd", 0, NULL, 'm' }, |
117 |
|
{ "rcorr", 0, NULL, 'r' }, |
118 |
|
{ "vcorr", 0, NULL, 'v' }, |
119 |
|
{ "dcorr", 0, NULL, 'd' }, |
122 |
|
}; |
123 |
|
|
124 |
|
stop_char = 0; |
125 |
< |
c = getopt_long (argc, argv, "hVi:o:rvdl", long_options, &option_index); |
125 |
> |
c = getopt_long (argc, argv, "hVi:o:mrvdl", long_options, &option_index); |
126 |
|
|
127 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
128 |
|
|
160 |
|
args_info->output_arg = gengetopt_strdup (optarg); |
161 |
|
break; |
162 |
|
|
163 |
< |
case 'r': /* rmsd. */ |
163 |
> |
case 'm': /* rmsd. */ |
164 |
> |
if (args_info->rmsd_given) |
165 |
> |
{ |
166 |
> |
fprintf (stderr, "%s: `--rmsd' (`-m') option given more than once\n", CMDLINE_PARSER_PACKAGE); |
167 |
> |
clear_args (); |
168 |
> |
exit (EXIT_FAILURE); |
169 |
> |
} |
170 |
> |
args_info->rmsd_given = 1; |
171 |
> |
dynamicProps_group_counter += 1; |
172 |
> |
break; |
173 |
> |
|
174 |
> |
case 'r': /* position correlation function. */ |
175 |
|
if (args_info->rcorr_given) |
176 |
|
{ |
177 |
|
fprintf (stderr, "%s: `--rcorr' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE); |