CheckCIF-CRYSR01

PROC-NAME: CRYSR01 Type_1

PURPOSE: To check that the radius of the crystal is given for a spherical or cylindrical crystal.

PROCEDURE:

(1) If the _exptl_crystal_description contains either 'cylinder' or 'sphere' check for a value of _exptl_crystal_size_rad

IF missing then issue ALERT C    "Alert C _exptl_crystal_size_rad not in the CIF when expected."

        _exptl_crystal_size_rad is not given in the CIF although _exptl_crystal_description is given as 'cylinder' or 'sphere'. Either give the cylinder or sphere radius or change _exptl_crystal_description to another type.

(http://journals.iucr.org/services/cif/checking/CRYSR_01.html)

目的：检查是否为球形或圆柱形晶体指定了晶体半径。

过程：

(1)若_exptl_crystal_description包含任何“cylinder”或“sphere”，则检查_exptl_crystal_size_rad值

若缺失，则发布C级警告  "Alert C _exptl_crystal_size_rad not in the CIF when expected."

        虽然_exptl_crystal_description被指定为“cylinder”或“sphere”，但CIF中_exptl_crystal_size_rad的值未给定。要么给出圆柱或球体的半径，要么将_exptl_crystal_description更改为其他类型。

警告原因：_exptl_crystal_description描述含关键词“cylinder”或“sphere”，但_exptl_crystal_size_rad值未给出。

解决策略：给出圆柱或球体的半径(即给出_exptl_crystal_size_rad值)，或者将_exptl_crystal_description中的关键词“cylinder”或“sphere”更改为其他关键词。