X-GEN Manual, Section 5 XCNS (CNS-input format) File Formats

XCNS is an ascii file containing merged intensity information, written in a format that should be readable into the CNS software suite. X-GEN's scalem and makemu functionalities write this format, along with several other formats.

The XCNS file begins with two lines of comments, enclosed in curly brackets; these comments are automatically generated from the application. The next four lines are headers from CNS's point of view: they contain, respectively, the count of the number of reflections, a statement as to whether anomalous data are being output, and two lines that define the data entries (besides reflection indices) that will be displayed on the individual data lines. After these header lines come the actual reflection data entries, each of which contains reflection indices, intensity, and sigma values.

The beginning of one of these files looks like this:

{ * CNS file hg_1_.xcn converted from X-GEN file hg_1_.mrf
    Converted by program makemu *}
NREFLections= 44852
ANOMalous= TRUE
DECLare NAME=IOBS  DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=SIGI  DOMAin=RECIprocal TYPE=REAL END
INDEx=    0   -2   -5 IOBS=   240.10 SIGI=     8.04
INDEx=    0   -2   -6 IOBS=   564.00 SIGI=    14.21

Usage: $WORK/<idname>.xcn
Written from: scalem and makemu.
Read in: Crystallography and NMR System (CNS), by Axel Brünger

Report bugs to Andy Howard at howard@iit.edu or 312-567-5881.