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scalepackcvt - produces an ASCII output file in SHELX or XPLOR format
from an input file generated by program scalepack from the HKL-suite.
scalepackcvt
[options] i/p-file [o/p-file]
scalepackcvt [ -h ] [ -xplor ] [ -ixplor
] [ -shelx ] [ -s SCALE ] [ -c CUTOFF ] i/p-file [ o/p-file ]
scalepackcvt
converts output from the scalepack scaling program into an ASCII-file suitable
for input to programs SHELX and XPLOR. The program scalepackcvt automatically
recognizes the format of the output-file generated by scalepack (produced
by keywords merge/no merge include [no] partials/no merge original index).
When using XPLOR output format, intensities are truncated to structure
factors by simply taking the square root of intensities and their sigmas.
If an intensity is negative it is truncated to zero. Reflexions with negative
sigmas are rejected.
SH OPTIONS
- -h
- Displays usage information.
- -xplor
- The
output file will be in XPLOR format with intensities truncated to structure
factors. This is the default.
- -ixplor
- The output file will be in XPLOR format.
Intensities are not truncated.
- -shelx
- The output file will be in SHELX format.
Intensities are not truncated.
- -c CUTOFF
- Sigma cutoff: all reflexions with
I/Sigma < cutoff are rejected. The defaults is no cutoff.
- -s SCALE
- Scale factor
on all data on output. To stay within the allowed limits of the corresponding
output format the program may decide to reduce the requested scale factor
automatically. The default is: 1.0.
- i/p-file
- The name of the input file in
scalepack format
- o/p-file
- The name of the output file. If the o/p-file name
has not been given, the default is to use the name of the input-file extended
by the format specifier: .xplor, .ixplor or .shelx
scalepackcvt requires input files from program scalepack from
the HKL suite.
The program produces an ASCII-file in SHELX or
XPLOR format.
- scalepackcvt -xplor -s 1.0 -c 3.0 lyso.hkl lyso.fobs
-
marHKL, scalepack2mtz
Claudio Klein, marXperts GmbH, Norderstedt,
Germany
© Copyright 1997-2003 marXperts GmbH, Norderstedt, Germany
|
| marXperts GmbH | Phone: +49 - (40) - 529 884-0 |
| Werkstr. 3 | FAX: +49 - (40)
- 529 884-20 |
| D-22844 Norderstedt - GERMANY | info@marXperts.com |
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