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Generate XDS.INP: Difference between revisions
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==Variant script (xds_generate_all)== | ==Variant script (xds_generate_all)== | ||
This script includes some minor modifications of the Generate_XDS.INP script - for instance, it tells the user the energy, as well as the wavelength of the X-rays, and gives the user the beam center in mm as well as pixels - useful when switching between HKL2000, MOSFLM and XDS. | This script includes some minor modifications of the Generate_XDS.INP script - for instance, it tells the user the energy, as well as the wavelength of the X-rays, and gives the user the beam center in mm as well as pixels - values that may be useful when switching between HKL2000, MOSFLM and XDS. | ||
It also generates two executable shell scripts in the same directory as XDS.INP. | It also generates two executable shell scripts in the same directory as XDS.INP. | ||
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The second of these scripts, xds_to_ccp4.sh, will take XDS_ASCII.HKL and generate a CCP4-format MTZ file, containing anomalous data (as F(+)/F(-) and DANO/SigDANO) and a test set of 5% of reflections for calculation of the free R-factor. It will also generate an unmerged SHELX format HKL file, for input into SHELXC/D/E (e.g. via the HKL2MAP GUI). | The second of these scripts, xds_to_ccp4.sh, will take XDS_ASCII.HKL and generate a CCP4-format MTZ file, containing anomalous data (as F(+)/F(-) and DANO/SigDANO) and a test set of 5% of reflections for calculation of the free R-factor. It will also generate an unmerged SHELX format HKL file, for input into SHELXC/D/E (e.g. via the HKL2MAP GUI). | ||
Both these shell scripts can by installed system wide by transferring them to a directory in your path, for example the directory containing your XDS binaries. | |||
Here is the script: | Here is the script: | ||