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* Rugnux: Performance improvements on GPU and CPU (more of the pre-scan and of scaling on the GPU, faster CPU spot finding and crystal refinement), with unchanged results. * Rugnux: More robust processing - patches of persistently hot pixels are masked, an inconsistent merge triggers a retry at the measured beam centre, and builds targeting different CPU levels give the same results. * Rugnux: Improved scaling and merging - reflections with an overloaded pixel are dropped, as in XDS, sparse rotation sweeps are scaled more reliably, and French-Wilson amplitudes use an anisotropic Wilson prior. * Rugnux: Improved space-group determination - glide planes in groups without a centre of symmetry, screw axes from short or weak axial rows kept when a higher group is adopted, and more reliable decisions on twinned and pseudo-symmetric crystals. * Rugnux: Improved small-molecule processing - spots that grow wider than the integration disk and split spots are integrated over their measured footprint, sparse lattices are integrated on every frame, and the `.hkl` file holds unmerged scaled reflections (SHELX HKLF 4). * Rugnux: Reads Rigaku d*TREK SMV images (Saturn CCD), including detector 2theta and encoded pixel overflows; home-source (rotating-anode) datasets were added to the validation battery. * jfjoch_viewer: Fixed processing failing at the end with "Wrong JPEG library version" on Linux; the merge window shows the space group with proper subscripts and a checklist of crystal pathologies. Reviewed-on: #84 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
8.8 KiB
8.8 KiB
DatasetSettings
Properties
| Name | Type | Description | Notes |
|---|---|---|---|
| images_per_trigger | int | For standard synchrotron data collection - this is number of images collected per one TTL trigger For XFEL (pulsed source) - this number is ignored and set to 1 For storage cell mode - this number is ignored and set to number of storage cells | [optional] [default to 1] |
| ntrigger | int | Number of TTL trigger that the detector is expected to receive during data collection | [optional] [default to 1] |
| image_time_us | int | Image time. If not provided (or zero value) the frame time is assumed as default. For JUNGFRAU image time must be multiple of frame time and max value is 256 * frame_time. In XFEL mode: summation happens for frames collected with multiple triggers. Ignored for storage cells and if raw data are saved. | [optional] |
| beam_x_pxl | float | /entry/detector/beam_center_x in NXmx Beam center in X direction [pixels] | |
| beam_y_pxl | float | /entry/detector/beam_center_y in NXmx Beam center in X direction [pixels] | |
| detector_distance_mm | float | /entry/detector/distance in NXmx Detector distance [mm] | |
| incident_energy_ke_v | float | Used to calculate /entry/beam/incident_wavelength in NXmx Incident particle (photon, electron) energy in keV | |
| file_prefix | str | Prefix for filenames. If left empty, no file will be saved. | [optional] [default to ''] |
| images_per_file | int | Number of images in a single HDF5 data file, taken literally when given. If omitted, it is chosen from the acquisition: a rotation sweep of at most 20000 images goes into a single data file, so the dataset stays readable by programs that follow only the first data file of a legacy master; a grid scan is split on a whole number of fast-axis rows; anything else (stills, serial) uses 1000. | [optional] |
| space_group_number | int | Number of space group for the crystal. Currently used solely as metadata, not relevant for image processing done in Jungfraujoch. | [optional] |
| sample_name | str | /entry/sample/name in NXmx Sample name | [optional] [default to ''] |
| compression | str | Compression type for the images transferred over ZeroMQ and saved to HDF5 file. | [optional] [default to 'bslz4'] |
| total_flux | float | /entry/beam/total_flux in NXmx Flux incident on beam plane in photons per second. In other words this is the flux integrated over area. [photons/s] | [optional] |
| transmission | float | /entry/instrument/attenuator/attenuator_transmission Transmission of attenuator (filter) [no units] | [optional] |
| beam_size_x_um | float | First element of /entry/instrument/beam/incident_beam_size in NXmx Horizontal size of the X-ray beam where it meets the sample - the FWHM of a focused beam, the full width of a slit-defined one. [um] | [optional] |
| beam_size_y_um | float | Second element of /entry/instrument/beam/incident_beam_size in NXmx Vertical size of the X-ray beam where it meets the sample. [um] | [optional] |
| goniometer | RotationAxis | [optional] | |
| grid_scan | GridScan | [optional] | |
| header_appendix | object | Header appendix, added as user_data/user to start ZeroMQ message (can be any valid JSON) In general, it is not saved in HDF5 file. However, if values are placed in "hdf5" object, `jfjoch_writer` will write them in /entry/user of the HDF5 file. This applies solely to string and number (double floating-point). No arrays/sub-objects is allowed. For example {"hdf5": {"val1":1, "val2":"xyz"}}, will write /entry/user/val1 and /entry/user/val2. | [optional] |
| image_appendix | object | Image appendix, added as user_data to image ZeroMQ message (can be any valid JSON) Not saved in HDF5 file | [optional] |
| data_reduction_factor_serialmx | float | Rate at which non-indexed images are accepted to be forwarded to writer. Value of 1.0 (default) means that all images are written. Values below zero mean that non-indexed images will be accepted with a given probability. | [optional] [default to 1.0] |
| pixel_value_low_threshold | int | Set all counts lower than the value to zero. When the value is set, negative numbers other than error pixel value are always set to zero. Setting to zero is equivalent to turning the option off. | [optional] |
| run_number | int | Number of run within an experimental session. Transferred over CBOR stream as "series ID", though not saved in HDF5 file. It is highly recommended to keep this number unique for each data collection during experimental series. If not provided, the number will be automatically incremented. | [optional] |
| run_name | str | Unique ID of run. Transferred over CBOR stream as "unique series ID", though not saved in HDF5 file. It is highly recommended to keep this name unique for each data collection during experimental series. If not provided, the name will be automatically generated as number + colon + file_prefix. | [optional] |
| experiment_group | str | Name of group owning the data (e.g. p-group or proposal number). Transferred over CBOR stream, though not saved in HDF5 file. | [optional] |
| poisson_compression | int | Enable lossy compression of pixel values that preserves Poisson statistics. Requires to provide a numerical factor SQ. Pixel value P will be transformed to round(sqrt(P) * SQ), with rounding to the closest integer. Compression is turned off if the value is missing or it is set to zero. | [optional] |
| write_nxmx_hdf5_master | bool | Write NXmx formatted HDF5 master file. Recommended to use for macromolecular crystallography experiments and to turn off for other experiments. | [optional] [default to True] |
| save_calibration | bool | Forward image calibration (at the moment pedestal and pedestal RMS for JUNGFRAU) using the ZeroMQ stream to writer. If parameter is not provided calibration will be saved only if more than 4 images are recorded. | [optional] |
| polarization_factor | float | Polarization factor for integration; 1.0 is horizontal polarization; -1.0 is vertical polarization | [optional] |
| ring_current_m_a | float | Ring current at the beginning of the data collection | [optional] |
| sample_temperature_k | float | Sample temperature in Kelvin | [optional] |
| poni_rot1_rad | float | PONI angle rot1 (see PyFAI documentation for details) in radians | [optional] [default to 0.0] |
| poni_rot2_rad | float | PONI angle rot2 (see PyFAI documentation for details) in radians | [optional] [default to 0.0] |
| poni_rot3_rad | float | PONI angle rot3 (see PyFAI documentation for details) in radians | [optional] [default to 0.0] |
| unit_cell | UnitCell | [optional] | |
| spot_finding | bool | Enable spot finding and save spots | [optional] [default to True] |
| smargon | DatasetSettingsSmargon | [optional] | |
| max_spot_count | int | Maximum number of spots that are saved/used for indexing; spots with highest intensity are selected | [optional] [default to 250] |
| detect_ice_rings | bool | Flag spots as ice rings and reduce their effect on indexing | [optional] |
| async_start | bool | When set to true, `/start` will not wait for detector and Jungfraujoch to be ready for the measurement. | [optional] [default to False] |
| tokens | List[str] | Bearer tokens that protect this dataset: any number, all equivalent (e.g. a beamline secret and a dataset-specific user secret). While set, the endpoints marked with the `bearerAuth` security scheme require `Authorization: Bearer <token>` and answer 401 otherwise. Every accepted `/start` replaces the previous dataset's tokens; omitted or empty means no protection. Never returned by any endpoint. | [optional] |
| xray_fluorescence_spectrum | DatasetSettingsXrayFluorescenceSpectrum | [optional] |
Example
from jfjoch_client.models.dataset_settings import DatasetSettings
# TODO update the JSON string below
json = "{}"
# create an instance of DatasetSettings from a JSON string
dataset_settings_instance = DatasetSettings.from_json(json)
# print the JSON string representation of the object
print(DatasetSettings.to_json())
# convert the object into a dict
dataset_settings_dict = dataset_settings_instance.to_dict()
# create an instance of DatasetSettings from a dict
dataset_settings_from_dict = DatasetSettings.from_dict(dataset_settings_dict)