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 "StaticPropsCmd.h" |
31 |
|
|
87 |
|
" --rodlength length of nanorod", |
88 |
|
" -Q, --tet_param tetrahedrality order parameter (Qk)", |
89 |
|
" --tet_param_z spatially-resolved tetrahedrality order \n parameter Qk(z)", |
90 |
+ |
" --rnemdz slab-resolved RNEMD statistics (temperature, \n density, velocity)", |
91 |
+ |
" --rnemdr shell-resolved RNEMD statistics (temperature, \n density, angular velocity)", |
92 |
|
0 |
93 |
|
}; |
94 |
|
|
166 |
|
args_info->rodlength_given = 0 ; |
167 |
|
args_info->tet_param_given = 0 ; |
168 |
|
args_info->tet_param_z_given = 0 ; |
169 |
+ |
args_info->rnemdz_given = 0 ; |
170 |
+ |
args_info->rnemdr_given = 0 ; |
171 |
|
args_info->staticProps_group_counter = 0 ; |
172 |
|
} |
173 |
|
|
271 |
|
args_info->rodlength_help = gengetopt_args_info_help[48] ; |
272 |
|
args_info->tet_param_help = gengetopt_args_info_help[49] ; |
273 |
|
args_info->tet_param_z_help = gengetopt_args_info_help[50] ; |
274 |
+ |
args_info->rnemdz_help = gengetopt_args_info_help[51] ; |
275 |
+ |
args_info->rnemdr_help = gengetopt_args_info_help[52] ; |
276 |
|
|
277 |
|
} |
278 |
|
|
522 |
|
write_into_file(outfile, "tet_param", 0, 0 ); |
523 |
|
if (args_info->tet_param_z_given) |
524 |
|
write_into_file(outfile, "tet_param_z", 0, 0 ); |
525 |
+ |
if (args_info->rnemdz_given) |
526 |
+ |
write_into_file(outfile, "rnemdz", 0, 0 ); |
527 |
+ |
if (args_info->rnemdr_given) |
528 |
+ |
write_into_file(outfile, "rnemdr", 0, 0 ); |
529 |
|
|
530 |
|
|
531 |
|
i = EXIT_SUCCESS; |
604 |
|
args_info->rodlength_given = 0 ; |
605 |
|
args_info->tet_param_given = 0 ; |
606 |
|
args_info->tet_param_z_given = 0 ; |
607 |
+ |
args_info->rnemdz_given = 0 ; |
608 |
+ |
args_info->rnemdr_given = 0 ; |
609 |
|
|
610 |
|
args_info->staticProps_group_counter = 0; |
611 |
|
} |
901 |
|
{ "rodlength", 0, NULL, 0 }, |
902 |
|
{ "tet_param", 0, NULL, 'Q' }, |
903 |
|
{ "tet_param_z", 0, NULL, 0 }, |
904 |
+ |
{ "rnemdz", 0, NULL, 0 }, |
905 |
+ |
{ "rnemdr", 0, NULL, 0 }, |
906 |
|
{ 0, 0, 0, 0 } |
907 |
|
}; |
908 |
|
|
1639 |
|
&(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO, |
1640 |
|
check_ambiguity, override, 0, 0, |
1641 |
|
"tet_param_z", '-', |
1642 |
+ |
additional_error)) |
1643 |
+ |
goto failure; |
1644 |
+ |
|
1645 |
+ |
} |
1646 |
+ |
/* slab-resolved RNEMD statistics (temperature, density, velocity). */ |
1647 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdz") == 0) |
1648 |
+ |
{ |
1649 |
+ |
|
1650 |
+ |
if (args_info->staticProps_group_counter && override) |
1651 |
+ |
reset_group_staticProps (args_info); |
1652 |
+ |
args_info->staticProps_group_counter += 1; |
1653 |
+ |
|
1654 |
+ |
if (update_arg( 0 , |
1655 |
+ |
0 , &(args_info->rnemdz_given), |
1656 |
+ |
&(local_args_info.rnemdz_given), optarg, 0, 0, ARG_NO, |
1657 |
+ |
check_ambiguity, override, 0, 0, |
1658 |
+ |
"rnemdz", '-', |
1659 |
|
additional_error)) |
1660 |
|
goto failure; |
1661 |
|
|
1662 |
|
} |
1663 |
+ |
/* shell-resolved RNEMD statistics (temperature, density, angular velocity). */ |
1664 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdr") == 0) |
1665 |
+ |
{ |
1666 |
|
|
1667 |
+ |
if (args_info->staticProps_group_counter && override) |
1668 |
+ |
reset_group_staticProps (args_info); |
1669 |
+ |
args_info->staticProps_group_counter += 1; |
1670 |
+ |
|
1671 |
+ |
if (update_arg( 0 , |
1672 |
+ |
0 , &(args_info->rnemdr_given), |
1673 |
+ |
&(local_args_info.rnemdr_given), optarg, 0, 0, ARG_NO, |
1674 |
+ |
check_ambiguity, override, 0, 0, |
1675 |
+ |
"rnemdr", '-', |
1676 |
+ |
additional_error)) |
1677 |
+ |
goto failure; |
1678 |
+ |
|
1679 |
+ |
} |
1680 |
+ |
|
1681 |
|
break; |
1682 |
|
case '?': /* Invalid option. */ |
1683 |
|
/* `getopt_long' already printed an error message. */ |