PROC-NAME: CELLV01 Type_1

PURPOSE: To check that the _cell_volume matches _cell_length_ and _cell_angle_ values.

PROCEDURE:

CALCULATE

S = {_cell_angle_alpha+_cell_angle_beta+_cell_angle_gamma}/2

VOL = _cell_length_a*_cell_length_b*_cell_length_c*2*SQRT{SIN[S]*SIN[S-_cell_angle_alpha]*SIN[S-_cell_angle_beta]*SIN[S-_cell_angle_gamma]}

RV = _cell_volume/VOL

TEST

IF RV is 0.999 <> 1.001 issue ALERT A

? ? ? ? "Alert A The supplied cell volume differs from that calculated from the cell parameters. Ratio outside the range 0.999 <> 1.001"

? ? ? ? There is a discrepancy between the unit cell volume given in the CIF and that calculated from the unit cell dimensions given in the CIF. Check the volume and cell dimensions for typographical errors.

(http://journals.iucr.org/services/cif/checking/CELLV_01.html)

目的：檢查單胞體積(_cell_volume)與單胞長度(_cell_length_)和單胞角度(_cell_angle_)是否相符。

若RV小于0.999或大于1.001，發(fā)布A類警告

? ? ? ? "Alert A The supplied cell volume differs from that calculated from the cell parameters. Ratio outside the range 0.999 <> 1.001"

? ? ? ? CIF中由單胞尺寸計算出的單胞體積與給定值不相符。檢查是否單胞體積與單胞尺寸排版錯誤。

解決策略：一般不會出現(xiàn)這種情況，檢查是否晶胞參數(shù)輸入錯誤。