Exclude overlapping spots from multi-crystal diffraction patterns
USAGE:
./disentangle.pl
[--bin-size=<int:10>] \
[--bin-overlap=<int:2>] \
[--bin-field=<int:12>] \
[--distance=<int:10>] \
<file:left.HKL>
<file:right.HKL>
./disentangle.pl --help
OUTPUT
output is written to:
- {left}.filtered.HKL
- {right}.filtered.HKL
OPTIONS:
--bin-size : The size of the bins. (current value = 10)
How many axis units should map into a singular bin.
_optional_
--bin-overlap : The overlap of the bins (current value = 2)
How many axis units should bins overlap.
_optional_
--bin-field : The column in the HKL file to use as bin input. Aka. bin
on this field. (current value = 12)
_optional_
--distance : Consider all points duplicates when the euclidean
distance between two points is less than --distance.
(current value = 10)
_optional_
Recommended input files ("left.HKL" and "right.HKL") are produced by the
INTEGRATE step of XDS (INTEGRATE.HKL). To integrate the secundary lattice
("right.HKL") it is recommended to follow the method described in the
XDS wiki .
The resulting filtered.HKL files can be used as input for the CORRECT step of
XDS. Copy the output left/right.filtered.HKL as INTEGRATE.HKL to new folders
and run XDS with JOB=CORRECT
in each folder. The spots not assigned to the
lattice (with indices 0 0 0) are purged to speed up calculations.
K. Składanowska, Y. Bloch et al. (2022) https://doi.org/10.2139/ssrn.4120771
perl
(>= v5.10)- perl module
Getopt::Long
- perl module
POSIX