changes to reduction script allowing summing of runs

VESUVIO/reduce.py

@@ -1,6 +1,8 @@
 import requests
-
-
+import re
+import os
+
+
 from mantid.simpleapi import (
     LoadVesuvio,
     CropWorkspace,
@@ -14,8 +16,10 @@
     ConvertToHistogram
 )
 from mantid import config
-
-
+from mantid.api import AnalysisDataService
+from VesuvioTransmission import VesuvioTransmission
+
+
 # Define Utility functions
 def get_file_from_request(url: str, path: str) -> None:
     """
@@ -59,29 +63,53 @@ def run_alg(algorithm_class, args):
     for key, value in args.items():
         alg.setProperty(key, value)
     alg.execute()
-
-
+
 # Get VesuvioTransmission
 get_file_from_request(
     "https://raw.githubusercontent.com/fiaisis/autoreduction-scripts/2427463c9a0247b7d76e57493bb94b28b8a7f54b/VESUVIO/VesuvioTransmission.py",
     "VesuvioTransmission.py",
 )
-from VesuvioTransmission import VesuvioTransmission
-
-
+
+
 # Setup by rundetection
 ip = "IP0005.par"
 diff_ip = "IP0005.par"
-empty_runs = "50309-50341"
-runno = "52695"
-file_name = (
-    requests.get(
-        f"http://data.isis.rl.ac.uk/where.py/unixdir?name=VESUVIO{runno}"
-    ).text.strip("\n")
-    + f"/VESUVIO000{runno}.raw"
-)
+empty_runs = "50309,50310,50311"
+runno = "50312,50313,50314"
+sum_runs = False
+output_workspace_prefix = "vesuvio"
+
+if "," in runno or "-" in runno:
+    sum_runs = True
+
+# Resolve file names and paths
+file_name = runno
+empty_runs = empty_runs
+diffraction_input = runno
+
+if sum_runs:
+    if "," in runno:
+        input_runs = runno.split(",")
+    elif "-" in runno:
+        input_runs = runno.split("-")
+
+
+
+print(f"Starting with input: {file_name}")
+
+if len(input_runs) > 6:
+    output_workspace_prefix += str(input_runs[0]) + ","
+    output_workspace_prefix += str(input_runs[1]) + ","
+    output_workspace_prefix += str(input_runs[2])
+    output_workspace_prefix += "..."
+    output_workspace_prefix += str(input_runs[-3]) + ","
+    output_workspace_prefix += str(input_runs[-2]) + ","
+    output_workspace_prefix += str(input_runs[-1]) + ","
+else:
+    for input_run in input_runs:
+        output_workspace_prefix += str(input_run) + ","
+output_workspace_prefix = output_workspace_prefix[:-1] + f"_Reduced"  # Slice out the excess "," and finalize prefix
 
-print(f"Starting with file: {file_name}")
 
 # Default constants
 filepath_ip = f"/extras/vesuvio/{ip}"
@@ -97,7 +125,6 @@ def run_alg(algorithm_class, args):
 # Other configuration options
 config["defaultsave.directory"] = "/output"
 output = []
-
 # Convert back scattering spectra to a value acceptable in ISISIndirectDiffractionReduction i.e. [3, 134] instead of "3-134":
 back_scattering_spectra_range = []
 back_scattering_spectra_range.extend(back_scattering_spectra.split("-"))
@@ -143,75 +170,77 @@ def run_alg(algorithm_class, args):
     Mode="SingleDifference",
     InstrumentParFile=filepath_ip,
     SumSpectra=True,
-    OutputWorkspace=runno + "_front",
+    OutputWorkspace=output_workspace_prefix + "_front",
 )
 LoadVesuvio(
     Filename=file_name,
     SpectrumList=back_scattering_spectra,
     Mode="SingleDifference",
     InstrumentParFile=filepath_ip,
     SumSpectra=True,
-    OutputWorkspace=runno + "_back_sd",
+    OutputWorkspace=output_workspace_prefix +  "_back_sd",
 )
 ConvertToHistogram("empty_back_sd", OutputWorkspace="empty_back_sd")
-ConvertToHistogram(runno+"_back_sd",  OutputWorkspace=runno+"_back_sd")
-RebinToWorkspace("empty_back_sd", runno + "_back_sd", OutputWorkspace="empty_back_sd")
+ConvertToHistogram(output_workspace_prefix + "_back_sd", OutputWorkspace=output_workspace_prefix + "_back_sd")
+RebinToWorkspace("empty_back_sd", output_workspace_prefix + "_back_sd", OutputWorkspace="empty_back_sd")
 Minus(
-    LHSWorkspace=runno + "_back_sd",
+    LHSWorkspace=output_workspace_prefix + "_back_sd",
     RHSWorkspace="empty_back_sd",
-    OutputWorkspace=runno + "_back_sd",
+    OutputWorkspace=output_workspace_prefix +  "_back_sd",
 )
 LoadVesuvio(
     Filename=file_name,
     SpectrumList=back_scattering_spectra,
     Mode="DoubleDifference",
     InstrumentParFile=filepath_ip,
     SumSpectra=True,
-    OutputWorkspace=runno + "_back_dd",
+    OutputWorkspace=output_workspace_prefix +  "_back_dd",
 )
 ConvertToHistogram("empty_back_dd", OutputWorkspace="empty_back_dd")
-ConvertToHistogram(runno+"_back_dd",  OutputWorkspace=runno+"_back_dd")
-RebinToWorkspace("empty_back_dd", runno + "_back_dd", OutputWorkspace="empty_back_dd")
+ConvertToHistogram(output_workspace_prefix + "_back_dd", OutputWorkspace=output_workspace_prefix +  "_back_dd")
+RebinToWorkspace("empty_back_dd", output_workspace_prefix + "_back_dd", OutputWorkspace="empty_back_dd")
 Minus(
-    LHSWorkspace=runno + "_back_dd",
+    LHSWorkspace=output_workspace_prefix + "_back_dd",
     RHSWorkspace="empty_back_dd",
-    OutputWorkspace=runno + "_back_dd",
+    OutputWorkspace=output_workspace_prefix +  "_back_dd",
 )
 Rebin(
-    InputWorkspace=runno + "_back_sd",
-    OutputWorkspace=runno + "_back_sd",
+    InputWorkspace=output_workspace_prefix + "_back_sd",
+    OutputWorkspace=output_workspace_prefix + "_back_sd",
     Params=rebin_vesuvio_run_parameters,
 )
 Rebin(
-    InputWorkspace=runno + "_back_dd",
-    OutputWorkspace=runno + "_back_dd",
+    InputWorkspace=output_workspace_prefix + "_back_dd",
+    OutputWorkspace=output_workspace_prefix + "_back_dd",
     Params=rebin_vesuvio_run_parameters,
 )
 Rebin(
-    InputWorkspace=runno + "_front",
-    OutputWorkspace=runno + "_front",
+    InputWorkspace=output_workspace_prefix + "_front",
+    OutputWorkspace=output_workspace_prefix + "_front",
     Params=rebin_vesuvio_run_parameters,
 )
-
 # Save out LoadVesuvio results
-SaveNexusProcessed(InputWorkspace=f"{runno}_back_dd", Filename=f"{runno}_back_dd.nxs")
-output.append(f"{runno}_back_dd.nxs")
-SaveNexusProcessed(InputWorkspace=f"{runno}_back_sd", Filename=f"{runno}_back_sd.nxs")
-output.append(f"{runno}_back_sd.nxs")
-SaveNexusProcessed(InputWorkspace=f"{runno}_front", Filename=f"{runno}_front.nxs")
-output.append(f"{runno}_front.nxs")
-
+SaveNexusProcessed(InputWorkspace=f"{output_workspace_prefix}_back_dd", Filename=f"{output_workspace_prefix}_back_dd.nxs")
+output.append(f"{output_workspace_prefix}_back_dd.nxs")
+SaveNexusProcessed(InputWorkspace=f"{output_workspace_prefix}_back_sd", Filename=f"{output_workspace_prefix}_back_sd.nxs")
+output.append(f"{output_workspace_prefix}_back_sd.nxs")
+SaveNexusProcessed(InputWorkspace=f"{output_workspace_prefix}_front", Filename=f"{output_workspace_prefix}_front.nxs")
+output.append(f"{output_workspace_prefix}_front.nxs")
+ 
 # Run diffraction
-ISISIndirectDiffractionReduction(
-    InputFiles=file_name,
+actual_diffraction_workspace = ISISIndirectDiffractionReduction(
+    InputFiles=diffraction_input,
     OutputWorkspace=runno + "_diffraction",
     Instrument="VESUVIO",
     Mode="diffspec",
     SpectraRange=back_scattering_spectra_range,
+    SumFiles=sum_runs,
     InstrumentParFile=diff_filepath_ip,
 )
 
-diffraction_output = "vesuvio" + runno + "_diffspec_red"
+# Get the actual workspace name created since it differs from OutputWorkspace
+diffraction_output = actual_diffraction_workspace.name()
+
 SaveNexusProcessed(
     InputWorkspace=diffraction_output, Filename=f"{diffraction_output}.nxs"
 )
@@ -220,7 +249,7 @@ def run_alg(algorithm_class, args):
 # Run VesuvioTransmission
 vesuvio_transmission_args = {
     "OutputWorkspace": runno,
-    "Runs": runno,
+    "Runs": file_name,
     "EmptyRuns": empty_runs,
     "Grouping": "SumOfAllRuns",
     "Target": "Energy",
@@ -230,6 +259,8 @@ def run_alg(algorithm_class, args):
 }
 run_alg(VesuvioTransmission, vesuvio_transmission_args)
 transmission_output = runno + "_transmission"
+
+
 SaveNexusProcessed(
     InputWorkspace=transmission_output, Filename=f"{transmission_output}.nxs"
 )
@@ -246,33 +277,34 @@ def run_alg(algorithm_class, args):
     Mode="FoilInOut",
     InstrumentParFile=filepath_ip,
     SumSpectra=True,
-    OutputWorkspace=runno + "_gamma",
+    OutputWorkspace=output_workspace_prefix +  "_gamma",
 )
 CropWorkspace(
-    InputWorkspace=runno + "_gamma",
+    InputWorkspace=output_workspace_prefix + "_gamma",
     XMin=crop_min,
     XMax=crop_max,
-    OutputWorkspace=runno + "_gamma",
+    OutputWorkspace=output_workspace_prefix +  "_gamma",
 )
 ConvertToHistogram("empty_gamma", OutputWorkspace="empty_gamma")
-ConvertToHistogram(runno+"_gamma",  OutputWorkspace=runno+"_gamma")
-RebinToWorkspace("empty_gamma", runno + "_gamma", OutputWorkspace="empty_gamma")
+ConvertToHistogram(output_workspace_prefix + "_gamma", OutputWorkspace=output_workspace_prefix + "_gamma")
+RebinToWorkspace("empty_gamma", output_workspace_prefix + "_gamma", OutputWorkspace="empty_gamma")
 Minus(
-    LHSWorkspace=runno + "_gamma",
+    LHSWorkspace=output_workspace_prefix + "_gamma",
     RHSWorkspace="empty_gamma",
-    OutputWorkspace=runno + "_gamma",
+    OutputWorkspace=output_workspace_prefix +  "_gamma",
 )
-SaveNexusProcessed(InputWorkspace=f"{runno}_gamma", Filename=f"{runno}_gamma.nxs")
-output.append(f"{runno}_gamma.nxs")
-
+SaveNexusProcessed(InputWorkspace=f"{output_workspace_prefix}_gamma", Filename=f"{output_workspace_prefix}_gamma.nxs")
+output.append(f"{output_workspace_prefix}_gamma.nxs")
+ 
 EditInstrumentGeometry(
-    Workspace=runno + "_gamma",
+    Workspace=output_workspace_prefix + "_gamma",
     L2="0.0001",
     Polar="0",
     InstrumentName="VESUVIO_RESONANCE",
 )
 ConvertUnits(
-    InputWorkspace=runno + "_gamma", OutputWorkspace=runno + "_gamma_E", Target="Energy"
+    InputWorkspace=output_workspace_prefix + "_gamma", OutputWorkspace=output_workspace_prefix + "_gamma_E", Target="Energy"
 )
-SaveNexusProcessed(InputWorkspace=f"{runno}_gamma_E", Filename=f"{runno}_gamma_E.nxs")
-output.append(f"{runno}_gamma_E.nxs")
+SaveNexusProcessed(InputWorkspace=f"{output_workspace_prefix}_gamma_E", Filename=f"{output_workspace_prefix}_gamma_E.nxs")
+output.append(f"{output_workspace_prefix}_gamma_E.nxs")
+