data: add updated simulation files to pooch, and add provider for parameters

Author: jokasimr

src/ess/beer/data.py

@@ -28,6 +28,15 @@
         "silicon-dhkl.tab": "md5:59ee9ed57a7c039ce416c8df886da9cc",
         "duplex-dhkl.tab": "md5:b4c6c2fcd66466ad291f306b2d6b346e",
         "dhkl_quartz_nc.tab": "md5:40887d736e3acf859e44488bfd9a9213",
+        # Simulations from new model with corrected(?) L0.
+        # For correct reduction you need to use
+        # beer.io.mcstas_chopper_delay_from_mode_new_simulations
+        # to obtain the correct WavelengthDefinitionChopperDelay for these files.
+        "silicon-mode10-new-model.h5": "md5:98500830f27700fc719634e1acd49944",
+        "silicon-mode16-new-model.h5": "md5:393f9287e7d3f97ceedbe64343918413",
+        "silicon-mode7-new-model.h5": "md5:d2070d3132722bb551d99b243c62752f",
+        "silicon-mode8-new-model.h5": "md5:d6dfdf7e87eccedf4f83c67ec552ca22",
+        "silicon-mode9-new-model.h5": "md5:694a17fb616b7f1c20e94d9da113d201",
     },
 )
 
@@ -54,6 +63,14 @@ def mcstas_silicon_medium_resolution() -> Path:
     return _registry.get_path('silicon-mode09.h5')
 
 
+def mcstas_silicon_new_model(mode: int) -> Path:
+    """
+    Simulated intensity from silicon sample with
+    medium resolution chopper configuration.
+    """
+    return _registry.get_path(f'silicon-mode{mode}-new-model.h5')
+
+
 def duplex_peaks() -> Path:
     return _registry.get_path('duplex-dhkl.tab')
 

src/ess/beer/io.py

@@ -231,6 +231,10 @@ def load_beer_mcstas_provider(
 def mcstas_chopper_delay_from_mode(
     da: DetectorData[SampleRun],
 ) -> WavelengthDefinitionChopperDelay:
+    '''These settings are good for the set of McStas runs that we
+    use in the docs currently.
+    Eventually we will want to determine this from the chopper information
+    in the files, but that information is not in the simulation output.'''
     mode = next(iter(d.coords['mode'] for d in da.values())).value
     if mode in ('7', '8', '9', '10'):
         return sc.scalar(0.0024730158730158727, unit='s')
@@ -239,6 +243,25 @@ def mcstas_chopper_delay_from_mode(
     raise ValueError(f'Mode {mode} is not known.')
 
 
+def mcstas_chopper_delay_from_mode_new_simulations(
+    da: DetectorData[SampleRun],
+) -> WavelengthDefinitionChopperDelay:
+    '''Celine has a new simulation with some changes to the chopper placement(?).
+    For those simulations we need to adapt the chopper delay values.'''
+    mode = next(iter(d.coords['mode'] for d in da.values())).value
+    if mode == '7':
+        return sc.scalar(0.001370158730158727, unit='s')
+    if mode == '8':
+        return sc.scalar(0.001370158730158727, unit='s')
+    if mode == '9':
+        return sc.scalar(0.0022630158730158727, unit='s')
+    if mode == '10':
+        return sc.scalar(0.0022630158730158727, unit='s')
+    if mode == '16':
+        return sc.scalar(0.000476984126984127, unit='s')
+    raise ValueError(f'Mode {mode} is not known.')
+
+
 def mcstas_modulation_period_from_mode(da: DetectorData[SampleRun]) -> ModulationPeriod:
     mode = next(iter(d.coords['mode'] for d in da.values())).value
     if mode in ('7', '8'):