bindmc 0.1.7__tar.gz → 0.1.8__tar.gz

{bindmc-0.1.7 → bindmc-0.1.8}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: bindmc
-Version: 0.1.7
+Version: 0.1.8
 Keywords: chemistry,analytical chemistry,binding constants,supramolecular
 Author: Martin Peeks
 Author-email: Martin Peeks <martinp23@googlemail.com>, m.peeks@unsw.edu.au

{bindmc-0.1.7 → bindmc-0.1.8}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "uv_build"
 
 [project]
 name = "bindmc"
-version = "0.1.7"
+version = "0.1.8"
 readme = "README.md"
 keywords = ["chemistry", "analytical chemistry", "binding constants", "supramolecular"]
 classifiers = [

{bindmc-0.1.7 → bindmc-0.1.8}/src/bindmc/webgui/components/data_model.py

@@ -292,19 +292,27 @@ class DataModelPanel(BaseComponent):
                             delta_for_eqn = active_expt.delta_to_spec[i].copy()
 
                             for ij, el in enumerate(delta_for_eqn):
-                                if np.isclose(el, 0):
+                                val = 0.0
+                                if el is not None:
+                                    if hasattr(el, "value"):
+                                        val = el.value
+                                    else:
+                                        try:
+                                            val = float(el)
+                                        except (TypeError, ValueError):
+                                            val = 0.0
+
+                                if np.isclose(val, 0):
                                     delta_for_eqn[ij] = 0
                                 else:
                                     if (f"{self.sm.species[ij]}_free", shift) in active_expt.limiting_shifts:
                                         s = active_expt.limiting_shifts[f"{self.sm.species[ij]}_free", shift]
                                         if s.value:
-                                            delta_for_eqn[ij] = delta_for_eqn[ij] / s.value
+                                            delta_for_eqn[ij] = val / s.value
                                         else:
-                                            delta_for_eqn[ij] = 1
-
-                                        # self.sm.active_expt_data.limiting_shifts[f'{self.sm.species[i]}_free',shift].value
-
-                            # delta_for_eqn[delta_for_eqn != 0] = 1
+                                            delta_for_eqn[ij] = 1.0
+                                    else:
+                                        delta_for_eqn[ij] = val
 
                             value = self.vec_to_conc_expression(
                                 delta_for_eqn, [f"{x}_free" for x in self.sm.species]