fix: ancillary parameters not computed from user-defined initial parameters

Author: paulmueller

CHANGELOG

@@ -1,6 +1,9 @@
 0.6.3
  - fix: support JPK data recorded in the "force-modulation" feedback mode
    (bump afmformats from 0.5.0 to 0.5.1)
+ - fix: make sure ancillary parameters are computed from the initial
+   parameters set in the user interface (not from the default model
+   parameters)
 0.6.2
  - enh: allow to select which metadata is exported
  - fix: do not apply and fit to all before exporting metadata

pyjibe/fd/tab_fit.py

@@ -64,6 +64,9 @@ def fit_model(self):
 
     def anc_update_parameters(self, fdist):
         model_key = self.fit_model.model_key
+        # Apply the current set of parameters
+        # (some ancillary parameters depend on the correct initial parameters)
+        fdist.fit_properties["params_initial"] = self.fit_parameters()
         # ancillaries
         anc = fdist.get_ancillary_parameters(model_key=model_key)
         anc_used = [ak for ak in anc if ak in self.fit_model.parameter_keys]
@@ -282,18 +285,21 @@ def fit_parameters(self):
         return params
 
     def fit_update_parameters(self, fdist):
-        """Update the ancillary and initial parameters"""
+        """Update the ancillary and initial parameters in the UI"""
         model_key = self.fit_model.model_key
         # set the model
         # - resets params_initial if model changed
         # - important for computing ancillary parameters
         fdist.fit_properties["model_key"] = model_key
         if fdist.fit_properties.get("params_initial", False):
+            # (cannot coerce this into one line, because "params_initial"
+            # can be None.)
             # set the parameters of the previous fit
             params = fdist.fit_properties["params_initial"]
         else:
             # use the initial model parameters
             params = self.fit_parameters()
+
         # parameter table
         itab = self.table_parameters_initial
 

tests/test_fd_fit.py

@@ -101,6 +101,52 @@ def test_remember_initial_params(qtbot):
     assert float(itab.item(1, 1).text()) == 5
 
 
+def test_update_ancillary_init(qtbot):
+    with MockModel(
+        compute_ancillaries=lambda x: {
+            # take initial fit parameter of E
+            "E": x.get_initial_fit_parameters(
+                model_ancillaries=False)["E"].value},
+        parameter_anc_keys=["E"],
+        parameter_anc_names=["ancillary E guess"],
+        parameter_anc_units=["Pa"],
+            model_key="test1"):
+
+        main_window = pyjibe.head.PyJibe()
+        main_window.load_data(files=[jpkfile, jpkfile])
+        war = main_window.subwindows[0].widget()
+        # clear data
+        war.tab_preprocess.list_preproc_applied.clear()
+        war.cb_autosave.setChecked(0)
+        # perform simple filter
+        item = QtWidgets.QListWidgetItem()
+        item.setText("compute_tip_position")
+        war.tab_preprocess.list_preproc_applied.addItem(item)
+        # disable weighting
+        war.tab_fit.cb_weight_cp.setCheckState(0)
+        # set mock model
+        idx = war.tab_fit.cb_model.findData("test1")
+        war.tab_fit.cb_model.setCurrentIndex(idx)
+        # perform fitting with standard parameters
+        # set initial parameters in user interface
+        itab = war.tab_fit.table_parameters_initial
+        atab = war.tab_fit.table_parameters_anc
+        war.on_tab_changed(1)
+        assert len(war.data_set[0].preprocessing) == 1
+        assert war.tab_preprocess.list_preproc_applied.count() == 1
+        # The ancillary parameter gets its value from the default parameters
+        assert atab.item(0, 1).text() == "3000"
+        assert itab.item(0, 1).text() == "3000"
+        # Now we change the initial parameter "E" and move on to the next
+        # curve. Ancillary parameter "F" should also change.
+        itab.item(0, 1).setText("2000")
+        assert atab.item(0, 1).text() == "2000"
+        it = war.list_curves.topLevelItem(1)
+        war.list_curves.setCurrentItem(it)
+        assert itab.item(0, 1).text() == "2000"
+        assert atab.item(0, 1).text() == "2000"
+
+
 def test_update_ancillary_nan(qtbot):
     with MockModel(
         compute_ancillaries=lambda x: {"E": np.nan},