1,334
edits
Mtz2hkl: Difference between revisions
no edit summary
No edit summary |
|||
| (One intermediate revision by the same user not shown) | |||
| Line 1: | Line 1: | ||
[ | [https://homepage.univie.ac.at/tim.gruene/research/programs/conv/mtz2x/mtz2hkl/index.php mtzhkl] can be used to convert [[file-formats#mtz| mtz]]-files to [[file-formats#hkl | hkl]]-format suitable for input to [[SHELXL]]. The program attempts to guess all required information from the [[file-formats#mtz| mtz]]-file in order to minimise user interaction. So simply typing | ||
mtz2hkl mydata.mtz | mtz2hkl mydata.mtz | ||
creates a file mydata.hkl suitable for input to [[SHELXL]]. | creates a file mydata.hkl suitable for input to [[SHELXL]]. | ||
| Line 5: | Line 5: | ||
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>. | ||