Merge pull request #635 from ISISNeutronMuon/chi/deriv-setting-check

Numerical derivatives configurators now check there are enough MD frames.
ISISNeutronMuon · Jan 14, 2025 · 78005e7 · 78005e7
2 parents 798a919 + 17429ff
commit 78005e7
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Showing 11 changed files with 76 additions and 22 deletions.
diff --git a/MDANSE/Src/MDANSE/Framework/Configurable.py b/MDANSE/Src/MDANSE/Framework/Configurable.py
@@ -124,17 +124,21 @@ def configuration(self):
 
         return self._configuration
 
-    def setup(self, parameters):
+    def setup(self, parameters: dict, rebuild: bool = True):
+        """Builds and sets the configuration according to a set of
+        input parameters.
+
+        Parameters
+        ----------
+        parameters : dict
+            A dictionary of setting parameters.
+        rebuild : bool
+            Rebuilds all the configurators if true.
         """
-        Setup the configuration according to a set of input parameters.
-
-        :param parameters: the input parameters
-        :type parameters: dict
-        """
-
         self._configured = False
 
-        self.build_configuration()
+        if rebuild:
+            self.build_configuration()
 
         # If no configurator has to be configured, just return
         if not self._configuration:

diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/DerivativeOrderConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/DerivativeOrderConfigurator.py
@@ -41,6 +41,11 @@ def configure(self, value: Optional[int]) -> None:
         value : int or None
             The interpolation order to use.
         """
+        frames_configurator = self._configurable[self._dependencies["frames"]]
+        if not frames_configurator._valid:
+            self.error_status = f"Frames configurator is not valid."
+            return
+
         self._original_input = value
         if value is None:
             value = self._default
@@ -54,4 +59,11 @@ def configure(self, value: Optional[int]) -> None:
             )
             return
 
+        number = frames_configurator["number"]
+        if number < value + 1:
+            self.error_status = (
+                f"Not enough MD frames to apply derivatives of order {value}"
+            )
+            return
+
         self.error_status = "OK"
diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/InterpolationOrderConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/InterpolationOrderConfigurator.py
@@ -48,6 +48,10 @@ def configure(self, value):
         :param value: the interpolation order to be configured.
         :type value: str one of *'no interpolation'*,*'1st order'*,*'2nd order'*,*'3rd order'*,*'4th order'* or *'5th order'*.
         """
+        frames_configurator = self._configurable[self._dependencies["frames"]]
+        if not frames_configurator._valid:
+            self.error_status = f"Frames configurator is not valid."
+            return
 
         self._original_input = value
         if value is None or value == "":
@@ -71,5 +75,12 @@ def configure(self, value):
             return
 
         else:
+            number = frames_configurator["number"]
+            if number < value + 1:
+                self.error_status = (
+                    f"Not enough MD frames to apply derivatives of order {value}"
+                )
+                return
+
             self["variable"] = "coordinates"
         self.error_status = "OK"
diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py
@@ -71,8 +71,7 @@ class CurrentCorrelationFunction(IJob):
         "InterpolationOrderConfigurator",
         {
             "label": "velocities",
-            "dependencies": {"trajectory": "trajectory"},
-            "default": 1,
+            "dependencies": {"trajectory": "trajectory", "frames": "frames"},
         },
     )
     settings["q_vectors"] = (

diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py b/MDANSE/Src/MDANSE/Framework/Jobs/DensityOfStates.py
@@ -53,7 +53,10 @@ class DensityOfStates(IJob):
     )
     settings["interpolation_order"] = (
         "InterpolationOrderConfigurator",
-        {"label": "velocities", "dependencies": {"trajectory": "trajectory"}},
+        {
+            "label": "velocities",
+            "dependencies": {"trajectory": "trajectory", "frames": "frames"},
+        },
     )
     settings["projection"] = (
         "ProjectionConfigurator",

diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py b/MDANSE/Src/MDANSE/Framework/Jobs/Infrared.py
@@ -47,7 +47,10 @@ class Infrared(IJob):
     )
     settings["derivative_order"] = (
         "DerivativeOrderConfigurator",
-        {"label": "d/dt dipole numerical derivative"},
+        {
+            "label": "d/dt dipole numerical derivative",
+            "dependencies": {"frames": "frames"},
+        },
     )
     settings["molecule_name"] = (
         "MoleculeSelectionConfigurator",

diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py b/MDANSE/Src/MDANSE/Framework/Jobs/Temperature.py
@@ -56,8 +56,7 @@ class Temperature(IJob):
         "InterpolationOrderConfigurator",
         {
             "label": "velocities",
-            "dependencies": {"trajectory": "trajectory"},
-            "default": 1,
+            "dependencies": {"trajectory": "trajectory", "frames": "frames"},
         },
     )
     settings["output_files"] = (

diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/VelocityAutoCorrelationFunction.py
@@ -68,7 +68,10 @@ class VelocityAutoCorrelationFunction(IJob):
     )
     settings["interpolation_order"] = (
         "InterpolationOrderConfigurator",
-        {"label": "velocities", "dependencies": {"trajectory": "trajectory"}},
+        {
+            "label": "velocities",
+            "dependencies": {"trajectory": "trajectory", "frames": "frames"},
+        },
     )
     settings["projection"] = (
         "ProjectionConfigurator",

diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/DerivativeOrderWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/DerivativeOrderWidget.py
@@ -38,7 +38,7 @@ def __init__(self, *args, **kwargs):
         self._field.setValue(3)
         label = QLabel("Interpolation order", self._base)
         self.numerator = QLabel("st order")
-        self.adjust_numerator(3)
+        self.adjust_numerator_and_update(3)
 
         self._layout.addWidget(label)
         self._layout.addWidget(self._field)
@@ -53,7 +53,16 @@ def __init__(self, *args, **kwargs):
 
         self._field.setToolTip(tooltip_text)
         self.numerator.setToolTip(tooltip_text)
-        self._field.valueChanged.connect(self.adjust_numerator)
+        self._field.valueChanged.connect(self.adjust_numerator_and_update)
+
+        for widget in self.parent()._widgets:
+            if (
+                widget._configurator
+                is self._configurator._configurable[
+                    self._configurator._dependencies["frames"]
+                ]
+            ):
+                widget.value_changed.connect(self.updateValue)
 
     def configure_using_default(self):
         """This is too simple to have a default value"""
@@ -65,10 +74,11 @@ def default_labels(self):
             self._tooltip = "The order of the polynomial function used for interpolating time-dependent variables."
 
     @Slot(int)
-    def adjust_numerator(self, order: int):
+    def adjust_numerator_and_update(self, order: int):
         text_order = str(order)
         new_numerator = suffix_dict.get(text_order[-1])
         self.numerator.setText(new_numerator)
+        self.updateValue()
 
     def get_widget_value(self):
         value = self._field.value()

diff --git a/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InterpolationOrderWidget.py b/MDANSE_GUI/Src/MDANSE_GUI/InputWidgets/InterpolationOrderWidget.py
@@ -46,7 +46,7 @@ def __init__(self, *args, **kwargs):
             self._field.setValue(3)
         label = QLabel("Interpolation order", self._base)
         self.numerator = QLabel("st order")
-        self.adjust_numerator(3)
+        self.adjust_numerator_and_update(3)
 
         self._layout.addWidget(label)
         self._layout.addWidget(self._field)
@@ -60,7 +60,16 @@ def __init__(self, *args, **kwargs):
             tooltip_text = "The order of the polynomial function used for interpolating velocity values from atom positions. If zero, velocity values present in the trajectory will be used."
         self._field.setToolTip(tooltip_text)
         self.numerator.setToolTip(tooltip_text)
-        self._field.valueChanged.connect(self.adjust_numerator)
+        self._field.valueChanged.connect(self.adjust_numerator_and_update)
+
+        for widget in self.parent()._widgets:
+            if (
+                widget._configurator
+                is self._configurator._configurable[
+                    self._configurator._dependencies["frames"]
+                ]
+            ):
+                widget.value_changed.connect(self.updateValue)
 
     def configure_using_default(self):
         """This is too simple to have a default value"""
@@ -76,10 +85,11 @@ def default_labels(self):
             self._tooltip = "The order of the polynomial function used for interpolating velocity values from atom positions. If zero, velocity values present in the trajectory will be used."
 
     @Slot(int)
-    def adjust_numerator(self, order: int):
+    def adjust_numerator_and_update(self, order: int):
         text_order = str(order)
         new_numerator = suffix_dict.get(text_order[-1], " - no interpolation")
         self.numerator.setText(new_numerator)
+        self.updateValue()
 
     def get_widget_value(self):
         value = self._field.value()

diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/Action.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Visualisers/Action.py
@@ -336,7 +336,7 @@ def show_output_prediction(self):
             self.allow_execution()
             LOG.info("Show output prediction")
             pardict = self.set_parameters()
-            self._job_instance.setup(pardict)
+            self._job_instance.setup(pardict, rebuild=False)
             axes = self._job_instance.preview_output_axis()
             LOG.info(f"Axes = {axes.keys()}")
             text = "<p><b>The results will cover the following range:</b></p>"