xdsme at home

To process MX1 Eiger data at your home institute, you will need to follow these instructions.

import h5py import numpy mod_file = h5py.File("original_master.h5") mod_file.create_dataset("/entry/instrument/detector/description", data = "Dectris Eiger2 9M") omega = mod_file.get('/entry/sample/goniometer/omega') mod_file.create_dataset('/entry/sample/goniometer/omega_start', data=omega[0]) mod_file.close

Your Python will need to have h5py added (pip install h5py) and you will also need the HDF5 library installed (for CentOS, “yum install hdf5”)


Linux instructions

Requirements

Set up your environment correctly

export PATH=/path/to/xdsme/bin/Linux_i586:/path/to/xds/bin:$PATH

If using Neggia - potentially 2x as fast as using H5Toxds (see below)

The location of the Neggia library does not need to be provided if you set an environment variable. (Optionally, it can be provided when running xdsme.) Edit to the location you have the library. Also,

export XDS_LIB_HDF5DEC=/usr/local/lib/dectris-neggia.so xdsme --eiger my_master_1_master.h5

OR


Mac instructions

Thanks to Stephanie Gras (Monash) for helping us with this procedure!

To reprocess from scratch, follow the instructions for the Linux section above to install and run xdsme.


Mac instructions with SBgrid

Thanks to Bryce for letting me help him set things up!

There are a couple of weird things - first is that xdsme is an old version, the second is that while pyfive is available in the sbgrid python environment, it is not compatible with more recent xdsme due to bugs that are only fixed in the master

xdsme:

Neggia is located at: /programs/i386-mac/xds/<date>/lib/dectris-neggia.so

pyfive: pip install git+GitHub - jjhelmus/pyfive: A pure Python HDF5 file reader

Then you can run xdsme!


Generally useful pages


Old H5ToXDS directions

The H5ToXds directions are deprecated as neggia seems to be faster, good on computing resources, and is stable.

Where to get it (Linux only)

  • available at the bottom of:

https://www.dectris.com/EIGER_X_Features.html ---> Neggia is preferred if you can use it (see line below)

How to add H5ToXds to the PATH

export PATH=/path/to/H5ToXds:$PATH

How to run xdsme by giving it the location of your master file

  • xdsme --eiger my_master_1_master.h5

  • xdsme --help to see all of the options available

If you have enough memory and have /dev/shm setup, try the H5ToXds script at Eiger - XDSwiki - be sure to rename your H5ToXds binary and link it in the script

Alternative method to convert HDF5 files to CBF