Change the inputs of AreaPerMolecule to allow only 3 combinations of …

…cell vectors

MDANSE/Src/MDANSE/Framework/Jobs/AreaPerMolecule.py

@@ -52,12 +52,11 @@ class AreaPerMolecule(IJob):
         {"dependencies": {"trajectory": "trajectory"}},
     )
     settings["axis"] = (
-        "MultipleChoicesConfigurator",
+        "SingleChoiceConfigurator",
         {
             "label": "area vectors",
-            "choices": ["a", "b", "c"],
-            "nChoices": 2,
-            "default": ["a", "b"],
+            "choices": ["ab", "bc", "ac"],
+            "default": "ab",
         },
     )
     settings["molecule_name"] = (
@@ -83,7 +82,13 @@ def initialize(self):
         self.numberOfSteps = self.configuration["frames"]["number"]
 
         # Extract the indexes corresponding to the axis selection (a=0,b=1,c=2).
-        self._axisIndexes = self.configuration["axis"]["indexes"]
+        axis_labels = self.configuration["axis"]["value"]
+        if axis_labels == "ab":
+            self._axisIndexes = [0, 1]
+        elif axis_labels == "bc":
+            self._axisIndexes = [1, 2]
+        else:
+            self._axisIndexes = [0, 2]
 
         # The number of molecules that match the input name. Must be > 0.
         self._nMolecules = len(

MDANSE/Src/MDANSE/Framework/Jobs/OrderParameter.py

@@ -53,6 +53,8 @@ class OrderParameter(IJob):
     AOUN Bachir, PELLEGRINI Eric
     """
 
+    enabled = False
+
     label = "Order parameter"
 
     category = (

MDANSE/Tests/UnitTests/Analysis/test_molecule_names.py

@@ -42,7 +42,7 @@ def parameters():
     parameters["r_values"] = (0.0, 10.0, 0.1)
     parameters["per_axis"] = False
     parameters["molecule_name"] = "InChI=1S/CO2/c2-1-3"
-    parameters["axis"] = ["a", "b"]
+    parameters["axis"] = "ab"
     parameters["reference_direction"] = (0, 0, 1)
     parameters["instrument_resolution"] = ("Gaussian", {"sigma": 1.0, "mu": 0.0})
     parameters["interpolation_order"] = "3rd order"

MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/MultipleCombosWidget.py

@@ -0,0 +1,70 @@
+# **************************************************************************
+#
+# MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
+#
+# @file      Src/PyQtGUI/InputWidgets/SingleChoiceWidget.py
+# @brief     Implements module/class/test SingleChoiceWidget
+#
+# @homepage  https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
+# @license   GNU General Public License v3 or higher (see LICENSE)
+# @copyright Institut Laue Langevin 2013-now
+# @copyright ISIS Neutron and Muon Source, STFC, UKRI 2021-now
+# @authors   Scientific Computing Group at ILL (see AUTHORS)
+#
+# **************************************************************************
+
+from qtpy.QtWidgets import QComboBox
+from qtpy.QtCore import Slot
+
+from MDANSE_GUI.InputWidgets.WidgetBase import WidgetBase
+
+
+class MultipleCombosWidget(WidgetBase):
+    def __init__(self, *args, **kwargs):
+        super().__init__(*args, **kwargs)
+        configurator = kwargs.get("configurator", None)
+        if configurator is None:
+            option_list = kwargs.get("choices", [])
+            number_of_boxes = 1
+        else:
+            option_list = configurator.choices
+            default_option = configurator.default
+            number_of_boxes = configurator.nChoices
+        self._fields = []
+        for field_number in range(number_of_boxes):
+            field = QComboBox(self._base)
+            field.addItems(option_list)
+            field.setCurrentText(default_option[field_number])
+            field.setEditable(False)
+            field.currentTextChanged.connect(self.updateValue)
+            if self._tooltip:
+                tooltip_text = self._tooltip
+            else:
+                tooltip_text = (
+                    "A single option can be picked out of all the options listed."
+                )
+            field.setToolTip(tooltip_text)
+            self._layout.addWidget(field)
+            self._fields.append(field)
+        # self._field = field
+        self._configurator = configurator
+        self.default_labels()
+        self.update_labels()
+        self.updateValue()
+
+    def configure_using_default(self):
+        """This is too complex to have a default value"""
+
+    def default_labels(self):
+        """Each Widget should have a default tooltip and label,
+        which will be set in this method, unless specific
+        values are provided in the settings of the job that
+        is being configured."""
+        if self._label_text == "":
+            self._label_text = "ComboWidget"
+        if self._tooltip == "":
+            self._tooltip = "You only have one option. Choose wisely."
+
+    def get_widget_value(self):
+        result = [field.currentText() for field in self._fields]
+        return result

MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/Action.py

@@ -49,6 +49,7 @@
     "XYZFileConfigurator": InputFileWidget,
     "RunningModeConfigurator": RunningModeWidget,
     "WeightsConfigurator": ComboWidget,
+    "MultipleChoicesConfigurator": MultipleCombosWidget,
     "MoleculeSelectionConfigurator": MoleculeWidget,
     "GroupingLevelConfigurator": ComboWidget,
     "SingleChoiceConfigurator": ComboWidget,