get_distance
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get_distance [2018/11/23 13:41] – johnsoevans | get_distance [2024/01/23 08:03] – johnsoevans | ||
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+ | ====== Get_Distance Get_Angle====== | ||
+ | Description: | ||
+ | |||
+ | Conributed by: John Evans | ||
+ | |||
+ | <code topas> | ||
+ | macro Get_Distance(sites, | ||
+ | { | ||
+ | # | ||
+ | # | ||
+ | # | ||
+ | sites_distance c | ||
+ | load site_to_restrain { sites } | ||
+ | prm = c; : d_calc | ||
+ | }</ | ||
+ | |||
+ | |||
+ | <code topas> | ||
+ | macro Get_Angle(sites, | ||
+ | { | ||
+ | # | ||
+ | # | ||
+ | # | ||
+ | | ||
+ | load site_to_restrain { sites } | ||
+ | prm = Sites_Geometry_Angle(c); | ||
+ | } | ||
+ | </ | ||
+ | | ||
+ | Typical useage would be: | ||
+ | |||
+ | <code topas> | ||
+ | Get_Distance(Mo1 0 0 0 0 Mo2 0 0 0 0, mo1mo2, 4.03803`) | ||
+ | Get_Angle(O2 10 -1 -1 0 Sn1 0 0 0 0 O2 9 -1 0 1, ang1, 110.02336`) | ||
+ | </ | ||
+ | |||
+ | These distance/ | ||
+ | |||
+ | You may need to include the whole atom name if your distance is not between the sites in the asymmetric unit. This has the form "Si 0 1 1 0" where the first digit is the symmetry operator used to generate that site (0 is always the x,y,z which is the site you list). | ||
+ | |||
+ | More fundamental language for distances and angles is: | ||
+ | |||
+ | <code topas> | ||
+ | load site_to_restrain { O5 0 0 0 0 O5 5 -1 1 0 } | ||
+ | prm diag_short = Sites_Geometry_Distance(s1); | ||
+ | |||
+ | sites_geometry s2 | ||
+ | load site_to_restrain { Si2 0 0 0 0 O3 0 0 0 0 Si1 0 0 0 0 } | ||
+ | prm Si1_O3_Si2 = Sites_Geometry_Angle(s2); | ||
+ | </ | ||
+ | |||
+ | ====== Get_Distance ====== Topas v5 reporting bug | ||
+ | |||
+ | Contributed by: Lucy Saunders | ||
+ | |||
+ | The Get_distance does not update in the inp file but does refine. To access refined Get_Distance, | ||
+ | |||
+ | out " | ||
+ | Out(c, " %11.5f"," | ||
get_distance.txt · Last modified: 2024/01/23 08:03 by 127.0.0.1