CCP4: Reflection Data Utilities roadmap

	CCP4 Roadmaps
	REFLECTION DATA UTILITIES

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REFLECTION DATA FILE MANIPULATION

Reflection Data Utilities roadmap

diagram created with dot, from the graphviz package

CCP4 programs used in Reflection data file manipulation

CCP4i task	Associated CCP4 program(s)
Calculate Fs & Phases	SFALL Structure factor calculation and X-ray refinement using forward and reverse FFT. Input can be coordinates or map.
Convert to MTZ & Standardise	CAD Collect and sort crystallographic reflection data from several MTZ files F2MTZ Convert a formatted reflection file to MTZ format FREERFLAG Tag each reflection in an MTZ file with a flag for cross-validation MTZUTILS Reflection data file utility NA4toMTZ Interconvert MTZ reflection file and NA4 ASCII format UNIQUE Generate a unique list of reflections
Convert from MTZ	MTZ2VARIOUS produces reflexion file for MULTAN, SHELX, TNT, X-PLOR/CNS, CIF or other ascii format MTZtoNA4 Interconvert MTZ reflection file and NA4 ASCII format MTZUTILS Reflection data file utility
Edit MTZ File	SFTOOLS Reflection data file utility
Merge MTZ Files	CAD Collect and sort crystallographic reflection data from several MTZ files
Edit MTZ Datasets	CAD Using options for editing dataset information and assigning columns to datasets
Reindex Reflections	REINDEX Produce an MTZ file with h k l reindexed and/or the symmetry changed
SF File Analysis	SFTOOLS Reflection data file utility
Sigma-A	SIGMAA Improved Fourier coefficients using calculated phases

Auxiliary CCP4 programs used in these tasks

ECALC: Calculate normalised structure amplitudes
MTZDUMP: Dump data from an MTZ reflection data file
MTZMADMOD: Generate F⁺/F^- or F/D from other, for anomalous data
MTZMNF: Identify missing data entries in an MTZ file and replace with MNF
SORTMTZ: Sort a MTZ reflection data file
XDLDATAMAN: Manipulation, analysis and reformatting of reflection files (X-windows tool)

Further reading

FreerUnique NEXT/ALSO

Reindexing NEXT/ALSO

CCP4 Program Documentation