Calculate average I/sigma from .sca file - Revision history

Pozharski at 15:06, 16 December 2010

2010-12-16T15:06:25Z

← Older revision		Revision as of 17:06, 16 December 2010
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	This python script will analyze a .sca-file and print out the key statistics missing from the standard SCALEPACK log-file, namely <math><I/sigma></math> per resolution shell. Syntax is quite simple		This python script will analyze a .sca-file and print out the key statistics missing from the standard SCALEPACK log-file, namely <math><I/sigma></math> per resolution shell. Syntax is quite simple

	./ioversigma.py <.sca-file name> <number of shells>		./ioversigma.py <.sca-file name> <number of shells>

	The number of shells is an optional parameter and defaults to 10 if omitted.		The number of shells is an optional parameter and defaults to 10 if omitted.

Pozharski at 15:30, 10 December 2010

2010-12-10T15:30:57Z

← Older revision		Revision as of 17:30, 10 December 2010
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	Same trick also works with data from XDS/XSCALE; in that case use		Same trick also works with data from XDS/XSCALE; in that case use
	pointless xdsin ...		pointless xdsin ...


			Back to [[Useful scripts (aka smart piece of code)]]

Pozharski at 14:48, 4 November 2010

2010-11-04T14:48:06Z

← Older revision		Revision as of 16:48, 4 November 2010
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	[https://docs.google.com/uc?id=0Bxe0ET6Vsx-kZmM2YWZkNmYtMjQxZS00N2U3LTg1YTgtM2EwMTY5MzFlNjAw&export=download&hl=en Get ioversigma.py here]		[https://docs.google.com/uc?id=0Bxe0ET6Vsx-kZmM2YWZkNmYtMjQxZS00N2U3LTg1YTgtM2EwMTY5MzFlNjAw&export=download&hl=en Get ioversigma.py here]

			This works on '''merged''' intensities, i.e. the standard scalepack output. An alternative below uses the '''unmerged''' output from scalepack.

	----		----

Kay at 14:50, 3 November 2010

2010-11-03T14:50:59Z

← Older revision		Revision as of 16:50, 3 November 2010
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	[https://docs.google.com/uc?id=0Bxe0ET6Vsx-kZmM2YWZkNmYtMjQxZS00N2U3LTg1YTgtM2EwMTY5MzFlNjAw&export=download&hl=en Get ioversigma.py here]		[https://docs.google.com/uc?id=0Bxe0ET6Vsx-kZmM2YWZkNmYtMjQxZS00N2U3LTg1YTgtM2EwMTY5MzFlNjAw&export=download&hl=en Get ioversigma.py here]


			----

			An alternative is to use SCALA (you will also need to assign the cell and symmetry) after pointless :

			pointless -c scain ...

			scala hklin from_pointless.mtz hklout merged.mtz << eof
			run 1 all
			scales constant
			sdcorrection noadjust norefine both 1 0 0
			cycles 0
			eof

			This will just remerge the measurements and give you the usual merging analysis from Scala.
			Same trick also works with data from XDS/XSCALE; in that case use
			pointless xdsin ...

Pozharski: Created page with 'This python script will analyze a .sca-file and print out the key statistics missing from the standard SCALEPACK log-file, namely per resolution shell. Sy…'

2010-11-02T03:52:39Z

Created page with 'This python script will analyze a .sca-file and print out the key statistics missing from the standard SCALEPACK log-file, namely <math><I/sigma></math> per resolution shell. Sy…'

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This python script will analyze a .sca-file and print out the key statistics missing from the standard SCALEPACK log-file, namely <math><I/sigma></math> per resolution shell. Syntax is quite simple

./ioversigma.py <.sca-file name> <number of shells>

The number of shells is an optional parameter and defaults to 10 if omitted.

[https://docs.google.com/uc?id=0Bxe0ET6Vsx-kZmM2YWZkNmYtMjQxZS00N2U3LTg1YTgtM2EwMTY5MzFlNjAw&export=download&hl=en Get ioversigma.py here]