out_cif_crystalmaker
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out_cif_crystalmaker [2017/12/13 01:37] – added some extra comments markers to help with auto formatting rowlesmr3 | out_cif_crystalmaker [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== Out_CIF_crystalmaker ====== | ||
+ | |||
+ | Description: | ||
+ | |||
+ | Comment: removes a couple of default topas cif items that crystalmaker doesn' | ||
+ | |||
+ | Contributed by: John Evans | ||
+ | |||
+ | <code topas> | ||
+ | macro Out_CIF_crystalmaker_1(file) | ||
+ | { | ||
+ | out file | ||
+ | Out_String(" | ||
+ | Out(Get(phase_name), | ||
+ | Out(Get(a), " | ||
+ | Out(Get(b), " | ||
+ | Out(Get(c), " | ||
+ | Out(Get(al), | ||
+ | Out(Get(be), | ||
+ | Out(Get(ga), | ||
+ | Out(Get(cell_volume), | ||
+ | |||
+ | Out(Get(sp_grp_char), | ||
+ | |||
+ | Out_String(" | ||
+ | Out(Get(sp_xyzs_txt), | ||
+ | |||
+ | Out_String(" | ||
+ | | ||
+ | '' | ||
+ | '' | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | load out_record out_fmt out_eqn | ||
+ | { | ||
+ | " | ||
+ | '' | ||
+ | '' | ||
+ | " %V" = Get_From_String(Get(current_atom), | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | } | ||
+ | } | ||
+ | |||
+ | macro Out_CIF_crystalmaker_2(file) | ||
+ | { | ||
+ | out file append | ||
+ | Out_String(" | ||
+ | Out_String(" | ||
+ | '' | ||
+ | Out_String(" | ||
+ | Out_String(" | ||
+ | Out_String(" | ||
+ | Out_String(" | ||
+ | Out_String(" | ||
+ | Out_String(" | ||
+ | atom_out file append | ||
+ | load out_record out_fmt out_eqn | ||
+ | { | ||
+ | " | ||
+ | '' | ||
+ | " %V" = Get_From_String(Get(current_atom), | ||
+ | " %V" = Get_From_String(Get(current_atom), | ||
+ | " %V" = Get_From_String(Get(current_atom), | ||
+ | " %V" = Get_From_String(Get(current_atom), | ||
+ | " %V" = Get_From_String(Get(current_atom), | ||
+ | " %V" = Get_From_String(Get(current_atom), | ||
+ | } | ||
+ | }</ | ||