Better default values (#287)

Set more default values.
Co-authored-by: Tristan Youngs <[email protected]>

src/gudrun_classes/beam.py

@@ -63,14 +63,14 @@ def __init__(self):
         self.stepSizeMS = 0.0
         self.noSlices = 0
         self.angularStepForCorrections = 0
-        self.incidentBeamLeftEdge = 0.0
-        self.incidentBeamRightEdge = 0.0
-        self.incidentBeamTopEdge = 0.0
-        self.incidentBeamBottomEdge = 0.0
-        self.scatteredBeamLeftEdge = 0.0
-        self.scatteredBeamRightEdge = 0.0
-        self.scatteredBeamTopEdge = 0.0
-        self.scatteredBeamBottomEdge = 0.0
+        self.incidentBeamLeftEdge = -1.5
+        self.incidentBeamRightEdge = 1.5
+        self.incidentBeamTopEdge = 1.5
+        self.incidentBeamBottomEdge = -1.5
+        self.scatteredBeamLeftEdge = -2.0
+        self.scatteredBeamRightEdge = 2.0
+        self.scatteredBeamTopEdge = 2.0
+        self.scatteredBeamBottomEdge = -2.0
         self.filenameIncidentBeamSpectrumParams = ""
         self.overallBackgroundFactor = 0.0
         self.sampleDependantBackgroundFactor = 0.0

src/gudrun_classes/container.py

@@ -68,18 +68,18 @@ def __init__(self):
         self.dataFiles = DataFiles([], "CONTAINER")
         self.composition = Composition("CONTAINER")
         self.geometry = Geometry.SameAsBeam
-        self.upstreamThickness = 0.0
-        self.downstreamThickness = 0.0
+        self.upstreamThickness = 0.1
+        self.downstreamThickness = 0.1
         self.angleOfRotation = 0.0
-        self.sampleWidth = 0.0
+        self.sampleWidth = 5.0
         self.innerRadius = 0.0
         self.outerRadius = 0.0
         self.sampleHeight = 0.0
-        self.density = 0.0
+        self.density = 0.0542
         self.densityUnits = UnitsOfDensity.ATOMIC
         self.totalCrossSectionSource = CrossSectionSource.TABLES
         self.crossSectionFilename = ""
-        self.tweakFactor = 0.0
+        self.tweakFactor = 1.0
         self.scatteringFraction = 0.0
         self.attenuationCoefficient = 0.0
 

src/gudrun_classes/gudrun_file.py

@@ -742,7 +742,6 @@ def parseNormalisation(self):
                 )
 
         except Exception as e:
-            print(e)
             raise ParserException(
                     "Whilst parsing Normalisation, an exception occured."
                     " The input file is most likely of an incorrect format, "
@@ -958,6 +957,8 @@ def parseSample(self):
             # If the marker line is encountered,
             # then the values has been parsed.
             line = self.getNextToken()
+            if "to specify end of exponential parameter input" not in line:
+                sample.exponentialValues = []
             while "to specify end of exponential parameter input" not in line:
                 sample.exponentialValues.append(
                     tuple(extract_nums_from_string(line))

src/gudrun_classes/instrument.py

@@ -293,6 +293,4 @@ def __str__(self):
             f'{numifyBool(self.hardGroupEdges)}{TAB}'
             f'Hard group edges?'
             f'{nexusDefinitionLine}'
-            f'0{TAB}Number of iterations'
-            f'0{TAB}Tweak the tweak factor(s)?'
         )

src/gudrun_classes/sample.py

@@ -107,35 +107,35 @@ def __init__(self):
         self.name = ""
         self.periodNumber = 1
         self.dataFiles = DataFiles([], "SAMPLE")
-        self.forceCalculationOfCorrections = False
+        self.forceCalculationOfCorrections = True
         self.composition = Composition("SAMPLE")
         self.geometry = Geometry.SameAsBeam
-        self.upstreamThickness = 0.0
-        self.downstreamThickness = 0.0
+        self.upstreamThickness = 0.05
+        self.downstreamThickness = 0.05
         self.angleOfRotation = 0.0
-        self.sampleWidth = 0.0
+        self.sampleWidth = 5.0
         self.innerRadius = 0.0
         self.outerRadius = 0.0
         self.sampleHeight = 0.0
-        self.density = 0.0
+        self.density = 0.1
         self.densityUnits = UnitsOfDensity.ATOMIC
         self.tempForNormalisationPC = 0.0
         self.totalCrossSectionSource = CrossSectionSource.TRANSMISSION
         self.crossSectionFilename = ""
-        self.sampleTweakFactor = 0.0
-        self.topHatW = 0.0
-        self.FTMode = FTModes.SUB_AVERAGE
-        self.minRadFT = 0.0
+        self.sampleTweakFactor = 1.0
+        self.topHatW = 3.0
+        self.FTMode = FTModes.ABSOLUTE
+        self.minRadFT = 0.75
         self.grBroadening = 0.0
         self.resonanceValues = []
-        self.exponentialValues = []
-        self.normalisationCorrectionFactor = 0.0
+        self.exponentialValues = [(0, 1)]
+        self.normalisationCorrectionFactor = 1.0
         self.fileSelfScattering = ""
         self.normaliseTo = NormalisationType.NOTHING
-        self.maxRadFT = 0.0
+        self.maxRadFT = 20.0
         self.outputUnits = OutputUnits.BARNS_ATOM_SR
         self.powerForBroadening = 0.0
-        self.stepSize = 0.0
+        self.stepSize = 0.03
         self.runThisSample = True
         self.scatteringFraction = 0.0
         self.attenuationCoefficient = 0.0
@@ -239,8 +239,13 @@ def __str__(self):
             )
         )
 
+        selfScatteringFile = (
+            self.fileSelfScattering
+            if self.fileSelfScattering else "*"
+        )
+
         selfScatteringLine = (
-            f'{self.fileSelfScattering}{TAB}'
+            f'{selfScatteringFile}{TAB}'
             f'Name of file containing self scattering'
             f' as a function of wavelength [\u212b]\n'
         )

src/gui/widgets/ui_files/mainWindow.ui

@@ -52,7 +52,7 @@
              </sizepolicy>
             </property>
             <property name="currentIndex">
-             <number>1</number>
+             <number>0</number>
             </property>
             <widget class="QWidget" name="instrumentPage">
              <layout class="QVBoxLayout" name="verticalLayout_9">
@@ -3930,7 +3930,7 @@
                             </sizepolicy>
                            </property>
                            <property name="suffix">
-                            <string> cm</string>
+                            <string> °</string>
                            </property>
                           </widget>
                          </item>
@@ -6221,7 +6221,7 @@
                             </sizepolicy>
                            </property>
                            <property name="text">
-                            <string>Scattering Fraction</string>
+                            <string>Background Scattering Fraction</string>
                            </property>
                           </widget>
                          </item>
@@ -6248,7 +6248,7 @@
                             </sizepolicy>
                            </property>
                            <property name="text">
-                            <string>Attenuation Coefficient</string>
+                            <string>Background Attenuation Coefficient</string>
                            </property>
                           </widget>
                          </item>