get_coordinates
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— | get_coordinates [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== Getting Coordinates ====== | ||
+ | There are various macros to Get coordinates of atoms for use in other equations. | ||
+ | |||
+ | For regular sites use: | ||
+ | |||
+ | <code topas> | ||
+ | { Get(Find_Child(Get(site_recs), | ||
+ | { Get(Find_Child(Get(site_recs), | ||
+ | { Get(Find_Child(Get(site_recs), | ||
+ | </ | ||
+ | |||
+ | If it's more convenient use the macro: | ||
+ | |||
+ | <code topas> | ||
+ | macro Get_x(site_name) { Get(Find_Child(Get(site_recs), | ||
+ | macro Get_y(site_name) { Get(Find_Child(Get(site_recs), | ||
+ | macro Get_z(site_name) { Get(Find_Child(Get(site_recs), | ||
+ | </ | ||
+ | |||
+ | For rigid body point for sites you can get the coordinates in cartesian space with the macro: | ||
+ | |||
+ | <code topas> | ||
+ | macro & Get_x(site_name) { Point(site_name, | ||
+ | macro & Get_y(site_name) { Point(site_name, | ||
+ | macro & Get_z(site_name) { Point(site_name, | ||
+ | </ | ||
+ | |||
+ | In the future it might be possible to work with the fractional coordinates of other atoms in the rigid body by switching from rx to ua coordinates with topas.inc macros: | ||
+ | |||
+ | <code topas> | ||
+ | Point_ua(site_name) | ||
+ | Point_ub(site_name) | ||
+ | Point_uc(site_name) | ||
+ | </ |
get_coordinates.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1