PROC-NAME: DIFMN01 Type_1

PURPOSE: To check that _refine_diff_density_min is less than _refine_diff_density_max.

PROCEDURE:

TEST

IF _refine_diff_density_min >= _refine_diff_density_max

issue ALERT A

? ? ? ? ?"Alert A The minimum difference density cannot exceed the maximum difference density"

? ? ? ? You have given the minimum residual electron density with a value greater than the maximum residual electron density. Check that you have not accidentally reversed these values, and that you have not forgotten the negative sign for the minimum residual electron density.

(http://journals.iucr.org/services/cif/checking/DIFMN_01.html)

目的：檢查_(kāi)refine_diff_density_min是否小于_refine_diff_density_max。

過(guò)程：

檢查

若_refine_diff_density_min大于或等于_refine_diff_density_max

則發(fā)布A級(jí)警告

? ? ? ?? "Alert A The minimum difference density cannot exceed the maximum difference density"

? ? ? ? 給定的最小殘余電子密度值大于最大殘余電子密度值。檢查你是否意外顛倒這些數(shù)值，以及是否忘記最小殘余電子密度的負(fù)號(hào)。

警告原因：最小殘余電子密度值大于最大殘余電子密度值

解決策略：檢查是否將這兩個(gè)數(shù)值寫(xiě)反了，若是，則改正。