to_cns native.sca native.hkl
The to_cns program does not apply the Bayesian statistics
used in programs such as truncate. The following rules are
followed to convert data:
if I >= 0 and sigI < I:
F = sqrt(I)
sigF = F - sqrt(I - sigI)
if I >= 0 and sigI >= I:
F = sqrt(I)
sigF = F
if I < 0:
F = 0
sigF = 0
The output of the program to_cns is a CNS formatted
reflection file. This will contain a header which describes the data
items in the file, followed by the data items themselves. The file is
plain ASCII and can be viewed with any text viewer/editor. Example
header from a CNS reflection file created by to_cns:
{* CNS file native.hkl converted from hkl file native.sca
Converted by program to_cns *}
NREFlections= 25615
ANOMalous= FALSe
DECLare NAME=IOBS DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=SIGI DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=FOBS DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END
INDEx= 0 0 3 IOBS= 1097015.00 SIGI= 38671.00
FOBS= 1047.38 SIGMA= 18.63
INDEx= 0 0 6 IOBS= 38949.80 SIGI= 1168.10
FOBS= 197.36 SIGMA= 2.98
INDEx= 0 0 7 IOBS= 204157.00 SIGI= 4424.00
FOBS= 451.84 SIGMA= 4.92
If you wish to use truncate the scalepack file must be converted to MTZ format. truncate can then be used to generate a modified MTZ file. This MTZ file can be converted to CNS format using mtz2various or sftools. It is important to check that the header of the CNS reflection file is present and correct.
Script to run this tutorial