fixes #278

Jhsmit · Apr 11, 2022 · bf47636 · bf47636
1 parent ad720df
commit bf47636
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Showing 2 changed files with 10 additions and 11 deletions.
diff --git a/pyhdx/fitting_torch.py b/pyhdx/fitting_torch.py
@@ -133,7 +133,7 @@ def __init__(self, hdxm_set, model, losses=None, **metadata):
             self.generate_output(hdxm, self.dG[g_column])
             for hdxm, g_column in zip(self.hdxm_set, self.dG)
         ]
-        df = pd.concat(dfs, keys=self.names, names=["state", "quantity"], axis=1)
+        df = pd.concat(dfs, keys=self.names, names=["state", "quantity"], axis=1, sort=True)
 
         self.output = df
 
@@ -151,7 +151,7 @@ def get_peptide_mse(self):
             dfs[hdxm.name] = df
 
         mse_df = pd.concat(
-            dfs.values(), keys=dfs.keys(), names=["state", "quantity"], axis=1
+            dfs.values(), keys=dfs.keys(), names=["state", "quantity"], axis=1, sort=True
         )
 
         return mse_df
@@ -174,7 +174,7 @@ def get_residue_mse(self):
             residue_mse = pd.Series(residue_mse_values, index=hdxm.coverage.r_number)
             residue_mse_list.append(residue_mse)
 
-        residue_mse = pd.concat(residue_mse_list, keys=self.hdxm_set.names, axis=1)
+        residue_mse = pd.concat(residue_mse_list, keys=self.hdxm_set.names, axis=1, sort=True)
         columns = pd.MultiIndex.from_tuples(
             [(name, "residue_mse") for name in self.hdxm_set.names],
             names=["state", "quantity"],
@@ -374,19 +374,17 @@ def __init__(self, results):
         self.results = results
 
         dfs = [result.output for result in self.results]
-        self.output = pd.concat(dfs, axis=1)
+        self.output = pd.concat(dfs, axis=1, sort=True)
 
         dfs = [result.losses for result in self.results]
         names = ['_'.join(result.hdxm_set.names) for result in self.results]
-        self.losses = pd.concat(dfs, axis=1, keys=names)
+        self.losses = pd.concat(dfs, axis=1, keys=names, sort=True)
 
 
     @property
     def metadata(self):
         return {'_'.join(result.hdxm_set.names): result.metadata for result in self.results}
 
-
-
     def to_file(
         self,
         file_path,
@@ -408,13 +406,13 @@ def to_file(
 
     def get_peptide_mse(self):
         dfs = [result.get_peptide_mse() for result in self.results]
-        df = pd.concat(dfs, axis=1)
+        df = pd.concat(dfs, axis=1, sort=True)
 
         return df
 
     def get_residue_mse(self):
         dfs = [result.get_residue_mse() for result in self.results]
-        df = pd.concat(dfs, axis=1)
+        df = pd.concat(dfs, axis=1, sort=True)
 
         return df
 
@@ -436,9 +434,10 @@ def get_dcalc(self, timepoints=None):
 
         return df
 
+    #TODO needs testing and probably the data types are wrong here
     def eval(self, timepoints):
         dfs = [result(timepoints) for result in self.results]
-        df = pd.concat(dfs, axis=1)
+        df = pd.concat(dfs, axis=1)  #TODO sort=True?
 
         return df
 

diff --git a/pyhdx/web/sources.py b/pyhdx/web/sources.py
@@ -196,7 +196,7 @@ def _add_table(
 
         if table in self.tables:
             current = self.tables[table]
-            new = pd.concat([current, df], axis=1)
+            new = pd.concat([current, df], axis=1, sort=True)
             categories = list(current.columns.unique(level=0)) + list(
                 df.columns.unique(level=0)
             )