leonarski_fandFilip Leonarski
19b135186d
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* Rugnux: Processes a collection live while jfjoch_broker writes it (`rugnux <master.h5> <broker URL>`). * Rugnux: Processing starts on the first images and confirms its choices once all are in, so analysis can begin during collection. * Rugnux: Faster processing, especially on servers with several GPUs and CPU sockets and on computers without a GPU (`--no-gpu`, macOS). * Rugnux: Uses much less GPU memory, so large data sets stay on the GPU of smaller cards, and a data set too large for the card is processed on the CPU instead. * Rugnux: On macOS, Bragg integration runs on the Apple GPU. * Rugnux: Better handling of twinning and pseudo-symmetry, with the twin hypothesis written as `<prefix>_twin_<SG>.mtz`, and a wrong `--model` no longer confirms the data or decides the hand. * Rugnux: `--model` accepts predicted (AlphaFold) models and falls back to molecular replacement when the model is not placed as a rigid body (experimental `--mr` forces it), settling space group, hand and twinning and writing a different answer as `<prefix>_mr.mtz`. * Rugnux: Molecular replacement is faster and settles the space group in more cases with several copies in the asymmetric unit. * Rugnux: Deposition-ready mmCIF, a richer report, and numbered steps on the terminal with the full log in `<prefix>_log.txt`; `_P1.mtz`, `--estimate-beam-center` and `--beam-center-search` are removed. * Rugnux: The beam-stop shadow is found correctly on tilted detectors. * Rugnux: Stills files that record a stationary goniometer axis get the default stills geometry refinement. * jfjoch_viewer: "Analyze dataset" uses the same defaults as a bare `rugnux <file>`, and shows the results of processed CBF, marCCD and SMV sweeps. * jfjoch_viewer: The Files panel refreshes on F5 and every few seconds, and the plot type and other selections stay put during live collection. * jfjoch_writer: Memory stays bounded and old data files are closed efficiently on long runs, any failure ends the run in an error state the broker is told about, and the master file appears only after its data files; the ZeroMQ pusher logs when a stalled writer makes it drop images. * Fixes: The TCP image pusher no longer blocks the broker's receiver, GPU out-of-memory failures stop with a clear message, and the XDS plugin masks module and chip edges. --------- Co-authored-by: Filip Leonarski <jungfrau@filips-mac-mini.home> Reviewed-on: #85 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
74 lines
2.4 KiB
Plaintext
74 lines
2.4 KiB
Plaintext
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!Settings for EIGER16M @ X06SA SLS
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!job control
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JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT
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MAXIMUM_NUMBER_OF_JOBS=1
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MAXIMUM_NUMBER_OF_PROCESSORS=1
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! for this experiment:
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ORGX= 1091
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ORGY= 1137
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DETECTOR_DISTANCE= 75
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OSCILLATION_RANGE= 0.088
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X-RAY_WAVELENGTH= 1.0
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NAME_TEMPLATE_OF_DATA_FRAMES=writing_test_??????.h5
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DATA_RANGE= 1 25
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!DATA_RANGE_FIXED_SCALE_FACTOR= 1900 6000 1.0
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SPOT_RANGE= 1 25
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!BACKGROUND_RANGE= 1 11
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!REFERENCE_DATA_SET=
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SPACE_GROUP_NUMBER=96
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UNIT_CELL_CONSTANTS= 78.95 78.95 36.91 90.000 90.000 90.000
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!REIDX= 0 0 -1 0 0 -1 0 0 -1 0 0 0
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REFINE(IDXREF)=BEAM AXIS ORIENTATION POSITION !CELL
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REFINE(INTEGRATE)=POSITION BEAM ORIENTATION CELL AXIS
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REFINE(CORRECT)=POSITION BEAM ORIENTATION CELL AXIS
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FRIEDEL'S_LAW=FALSE
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STRICT_ABSORPTION_CORRECTION=FALSE ! but read Tips_and_Tricks in XDSwiki
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! parameters with changes wrt default values:
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TRUSTED_REGION=0.00 1.21
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VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=4000. 30000.
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!MINIMUM_ZETA=0.05
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CORRECTIONS=DECAY MODULATION ABSORP !default value
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INCLUDE_RESOLUTION_RANGE=50 0.0
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! parameters specifically for this detector and beamline:
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DETECTOR=EIGER NX=2068 NY=2164 QX=0.075 QY=0.075 !EIGER 16M
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! Defines path to the Dectris neggia library (to use H5ToXds comment this line out)
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LIB=../../build/xds-plugin/libjfjoch_xds_plugin.so
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MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=30000
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DIRECTION_OF_DETECTOR_X-AXIS=1 0 0
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DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0
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INCIDENT_BEAM_DIRECTION=0 0 1
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ROTATION_AXIS=1 0 0
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FRACTION_OF_POLARIZATION=0.99
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POLARIZATION_PLANE_NORMAL=0 1 0
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SENSOR_THICKNESS=0.32
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!EXCLUSION OF HORIZONTAL DEAD AREAS OF THE EIGER 16M DETECTOR + ONE PIXEL ON EACH SIDE
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! UNTRUSTED_RECTANGLE= 0 4151 513 553
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! UNTRUSTED_RECTANGLE= 0 4151 1064 1104
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! UNTRUSTED_RECTANGLE= 0 4151 1615 1655
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! UNTRUSTED_RECTANGLE= 0 4151 2166 2206
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! UNTRUSTED_RECTANGLE= 0 4151 2717 2757
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! UNTRUSTED_RECTANGLE= 0 4151 3268 3308
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! UNTRUSTED_RECTANGLE= 0 4151 3819 3859
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!EXCLUSION OF VERTICAL DEAD AREAS OF THE EIGER 16M DETECTOR + ONE PIXEL ON EACH SIDE
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! UNTRUSTED_RECTANGLE= 1029 1042 0 4372
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! UNTRUSTED_RECTANGLE= 2069 2082 0 4372
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! UNTRUSTED_RECTANGLE= 3109 3122 0 4372
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UNTRUSTED_RECTANGLE=1036 2017 1082 1637
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NUMBER_OF_PROFILE_GRID_POINTS_ALONG_ALPHA/BETA=21 !used by: INTEGRATE
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!MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT=
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MINIMUM_FRACTION_OF_INDEXED_SPOTS=0.2
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SEPMIN=4 CLUSTER_RADIUS=2
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SIGNAL_PIXEL=6
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