diff --git a/src/dlstbx/services/trigger.py b/src/dlstbx/services/trigger.py index bfe986ea4..8c6f31c60 100644 --- a/src/dlstbx/services/trigger.py +++ b/src/dlstbx/services/trigger.py @@ -250,6 +250,7 @@ class MultiplexReprocessingParameters(pydantic.BaseModel): dcid: int = pydantic.Field(gt=0) wavelength: Optional[float] = pydantic.Field(default=None, gt=0) spacegroup: Optional[str] = None + small_molecule: Optional[bool] = None automatic: Optional[bool] = False comment: Optional[str] = None wavelength_tolerance: float = pydantic.Field(default=1e-4, ge=0) @@ -2311,6 +2312,7 @@ def trigger_multiplex_reprocessing( - dcid: the dataCollectionId for the given data collection - wavelength: wavelength of data collection - spacegroup: space group for processing + - small_molecule: whether or not the data should be processed using small molecule space groups / shelx output files - wavelength_tolerance: tolerance for selecting datasets with same wavelength - comment: a comment to be stored in the ProcessingJob.comment field - automatic: boolean value passed to ProcessingJob.automatic field @@ -2388,6 +2390,7 @@ def trigger_multiplex_reprocessing( "cchalf_filtering_method", "image_group_size", "sd_cutoff", + "small_molecule", ) for param_name, param_value in parameters: diff --git a/src/dlstbx/wrapper/xia2_multiplex.py b/src/dlstbx/wrapper/xia2_multiplex.py index ba084e463..7bdd973d0 100644 --- a/src/dlstbx/wrapper/xia2_multiplex.py +++ b/src/dlstbx/wrapper/xia2_multiplex.py @@ -295,9 +295,15 @@ def is_final_result(final_file: pathlib.Path) -> bool: ".sca": None, ".bib": "log", ".phil": "log", + ".hkl": None, + ".ins": None, + ".cif": None, } keep = { "scaled.mtz": "result", + "scaled.ins": "result", + "scaled.hkl": "result", + "scaled.cif": "result", "scaled_unmerged.mtz": "result", "scaled.expt": "result", "scaled.refl": "result", @@ -484,6 +490,9 @@ def is_final_result(final_file: pathlib.Path) -> bool: "scaled.mtz", "xia2.multiplex.html", "xia2.multiplex.log", + "scaled.hkl", + "scaled.ins", + "scaled.cif", ) ) else 2 diff --git a/src/dlstbx/wrapper/xia2_multiplex_filtering.py b/src/dlstbx/wrapper/xia2_multiplex_filtering.py index 83baff961..12855f5a3 100644 --- a/src/dlstbx/wrapper/xia2_multiplex_filtering.py +++ b/src/dlstbx/wrapper/xia2_multiplex_filtering.py @@ -141,6 +141,7 @@ def construct_commandline(self, params, multiplex_directory): "spacegroup", "anomalous", "absorption_level", + "small_molecule", # This will be taken from the parent phil } translation = { "d_min": "resolution.d_min", @@ -256,9 +257,15 @@ def is_final_result(final_file: pathlib.Path) -> bool: ".mtz": None, ".html": "log", ".sca": None, + ".ins": None, + ".hkl": None, + ".cif": None, } keep = { "filtered.mtz": "result", + "filtered.ins": "result", + "filtered.hkl": "result", + "filtered.cif": "result", "filtered_unmerged.mtz": "result", "filtered.expt": "result", "filtered.refl": "result", @@ -392,6 +399,9 @@ def is_final_result(final_file: pathlib.Path) -> bool: "filtered.mtz", "xia2.multiplex_filtering.html", "xia2.multiplex_filtering.log", + "filtered.ins", + "filtered.hkl", + "filtered.cif", ) ) else 2