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Xscale (view source)

Revision as of 12:29, 4 March 2015

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→‎Scaling many datasets
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Another example: by defining STARTING_DOSE=-78.* one would tell the program to calculate, by interpolation, those intensity values that correspond to those that would be obtained near frame 78.
Another example: by defining STARTING_DOSE=-78.* one would tell the program to calculate, by interpolation, those intensity values that correspond to those that would be obtained near frame 78.


== Scaling many datasets ==


The program has no internal limit for the number of datasets. However, many items are calculated for ''each pair of datasets''. This results in some component of the CPU time being quadratic in the number of datasets. Nevertheless, it is perfectly possible to scale >1000 datasets.
If this is too slow, one could use an ''incremental'' way:
# Scale the first (say) 100 datasets together, including any low-resolution datasets
# For the next step, use the OUTPUT_FILE from the previous step as the first INPUT_FILE (with WFAC1=2), and the next (say) 99 datasets as further INPUT_FILEs.
# Go to step 2. as long as you have more datasets
This should reduce wallclock requirements, and simply keeps adding datasets to an ever-growing merged dataset. The nice thing is that you can monitor how the completeness keeps growing with each step, and once good completeness is obtained, CC1/2 should start growing.
Example showing the principle:
<nowiki>
# first step
cat <<EOF>XSCALE.INP
OUTPUT_FILE=1to100.ahkl
INPUT_FILE=../1/XDS_ASCII.HKL
INPUT_FILE=../2/XDS_ASCII.HKL
! insert lines for INPUT_FILEs 3..100
EOF
xscale_par
mv XSCALE.LP XSCALE_1to100.LP
# second step
cat <<EOF>XSCALE.INP
OUTPUT_FILE=1to200.ahkl
INPUT_FILE=1to100.ahkl
WFAC1=2    ! avoid rejecting more outliers
INPUT_FILE=../101/XDS_ASCII.HKL
INPUT_FILE=../102/XDS_ASCII.HKL
! insert lines for INPUT_FILEs 103..200
EOF
xscale_par
mv XSCALE.LP XSCALE_1to200.LP
# third step
cat <<EOF>XSCALE.INP
OUTPUT_FILE=1to300.ahkl
INPUT_FILE=1to200.ahkl
WFAC1=2  ! avoid rejecting more outliers
INPUT_FILE=../201/XDS_ASCII.HKL
INPUT_FILE=../202/XDS_ASCII.HKL
! insert lines for INPUT_FILEs 203..300
EOF
xscale_par
mv XSCALE.LP XSCALE_1to300.LP
...
</nowiki>


=== Possible problems in scaling many datasets ===
=== Possible problems in scaling many datasets ===
Kay
Bureaucrats
2,684

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