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Mtz2hkl: Difference between revisions
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If not all information could be uniquely determined from the mtz-file (e.g. because several data columns are present), the program prints short usage instructions and exits. | If not all information could be uniquely determined from the mtz-file (e.g. because several data columns are present), the program prints short usage instructions and exits. | ||
While [[CCP4]] programs usually use amplitudes, [[SHELXL]] refines against either intensities or amplitudes. It is recommended to use intensities and therefore one should make sure the conversion from intensities to amplitudes (often done with [[truncate]]) keeps the original intensities in the output | While [[CCP4]] programs usually use amplitudes, [[SHELXL]] refines against either intensities or amplitudes. It is recommended to use intensities and therefore one should make sure the conversion from intensities to amplitudes (often done with [[truncate]]) keeps the original intensities in the output .mtz file. | ||
If this is not the case, the option '-2' in mtz2hkl converts amplitudes back to intensities by squaring the amplitudes and converting the standard deviations according to <math>\sigma_{I} = 2|F|\sigma_{F} = |\frac{\partial I}{\partial F}| \sigma_{F}</math>. | If this is not the case, the option '-2' in mtz2hkl converts amplitudes back to intensities by squaring the amplitudes and converting the standard deviations according to <math>\sigma_{I} = 2|F|\sigma_{F} = |\frac{\partial I}{\partial F}| \sigma_{F}</math>. | ||