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 |
+ |
" --rnemdrt shell and angle-resolved RNEMD statistics \n (temperature, density, angular velocity)", |
93 |
|
0 |
94 |
|
}; |
95 |
|
|
169 |
|
args_info->tet_param_z_given = 0 ; |
170 |
|
args_info->rnemdz_given = 0 ; |
171 |
|
args_info->rnemdr_given = 0 ; |
172 |
+ |
args_info->rnemdrt_given = 0 ; |
173 |
|
args_info->staticProps_group_counter = 0 ; |
174 |
|
} |
175 |
|
|
275 |
|
args_info->tet_param_z_help = gengetopt_args_info_help[50] ; |
276 |
|
args_info->rnemdz_help = gengetopt_args_info_help[51] ; |
277 |
|
args_info->rnemdr_help = gengetopt_args_info_help[52] ; |
278 |
+ |
args_info->rnemdrt_help = gengetopt_args_info_help[53] ; |
279 |
|
|
280 |
|
} |
281 |
|
|
529 |
|
write_into_file(outfile, "rnemdz", 0, 0 ); |
530 |
|
if (args_info->rnemdr_given) |
531 |
|
write_into_file(outfile, "rnemdr", 0, 0 ); |
532 |
+ |
if (args_info->rnemdrt_given) |
533 |
+ |
write_into_file(outfile, "rnemdrt", 0, 0 ); |
534 |
|
|
535 |
|
|
536 |
|
i = EXIT_SUCCESS; |
611 |
|
args_info->tet_param_z_given = 0 ; |
612 |
|
args_info->rnemdz_given = 0 ; |
613 |
|
args_info->rnemdr_given = 0 ; |
614 |
+ |
args_info->rnemdrt_given = 0 ; |
615 |
|
|
616 |
|
args_info->staticProps_group_counter = 0; |
617 |
|
} |
909 |
|
{ "tet_param_z", 0, NULL, 0 }, |
910 |
|
{ "rnemdz", 0, NULL, 0 }, |
911 |
|
{ "rnemdr", 0, NULL, 0 }, |
912 |
+ |
{ "rnemdrt", 0, NULL, 0 }, |
913 |
|
{ 0, 0, 0, 0 } |
914 |
|
}; |
915 |
|
|
1680 |
|
&(local_args_info.rnemdr_given), optarg, 0, 0, ARG_NO, |
1681 |
|
check_ambiguity, override, 0, 0, |
1682 |
|
"rnemdr", '-', |
1683 |
+ |
additional_error)) |
1684 |
+ |
goto failure; |
1685 |
+ |
|
1686 |
+ |
} |
1687 |
+ |
/* shell and angle-resolved RNEMD statistics (temperature, density, angular velocity). */ |
1688 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdrt") == 0) |
1689 |
+ |
{ |
1690 |
+ |
|
1691 |
+ |
if (args_info->staticProps_group_counter && override) |
1692 |
+ |
reset_group_staticProps (args_info); |
1693 |
+ |
args_info->staticProps_group_counter += 1; |
1694 |
+ |
|
1695 |
+ |
if (update_arg( 0 , |
1696 |
+ |
0 , &(args_info->rnemdrt_given), |
1697 |
+ |
&(local_args_info.rnemdrt_given), optarg, 0, 0, ARG_NO, |
1698 |
+ |
check_ambiguity, override, 0, 0, |
1699 |
+ |
"rnemdrt", '-', |
1700 |
|
additional_error)) |
1701 |
|
goto failure; |
1702 |
|
|