CheckUpl

CheckUpl - check upper limits

CheckUpl expr expr

Check all selected upper limits for violation in any of the selected molecules. The command will generate a report with all violations greater than the cutoff given as first argument if it occurs in at least the number of structures given as second argument.

The upper limits do not have to be read/added for all structures, it is enough if they are defined for one structure. If different upper limits are present in different structures, the smallest is considered for the report.

In the report produced by this command, a table of violations will be created for each set of molecules with the same structure. A '+' sign indicates that the violation is present in the molecule corresponding to the column, a '*' marks the largest of these violations. The '+' sign is replaced by a '5' for molecules 5, 15, 25, ... and by a '0' for molecules 10, 20, 30, ...

This command supports groups.

EXAMPLE

CheckUpl 0.3 1

ReadUpl, AddUpl, Group, RemoveDist, SelectDist, CheckLol, CheckAco

DATE

981101