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Crystallographic Data Statements

FO  <File name> [FORMAT {HKL | PACKED | MAP}]

This statement gives the name of the file which is the source of the observed structure factors. If a map file is given the observed structure factors are calculated by inverting the map.

RESOLUTION <Inner limit> <Outer limit>
RESOLUTION <Outer limit>

This statement specifies the inner and outer resolution limits of the crystallographic data in Ångstrom. The order of the resolution limits on the statement is unimportant. If the inner limit is not given it is presumed to be equal to infinity, which means that all data from F(000) to the outer limit will be used.

SET [K <Value>] [B <Value>] [KSOL <Value>] [BSOL <Value>]
    [B11 <Value>] [B12 <Value>] [B13 <Value>]
    [B22 <Value>] [B23 <Value>] [B33 <Value>]

This statement allows the user to set the value of any of the scaling function parameters. Any parameters which are not explicitly set are calculated by optimizing the match between the two data sets.

If any anisotropic scale factor is set to zero they all are. If KSOL is set to zero then BSOL is also set to zero.

A SET statement clears all information about previous SET statements and resets any scale factors which have already been determined.



Dale Edwin Tronrud
Wed Jul 5 13:21:03 PDT 2000