Table.save(with_labels=False) to properly store ANG

python/damask/_table.py

@@ -569,7 +569,8 @@ class Table:
 
 
     def save(self,
-             fname: FileHandle):
+             fname: FileHandle,
+             with_labels: bool = True):
         """
         Save as plain text file.
 
@@ -577,20 +578,23 @@ class Table:
         ----------
         fname : file, str, or pathlib.Path
             Filename or file for writing.
+        with_labels : bool, optional
+            Write column labels. Defaults to True.
 
         """
         labels = []
-        for l in list(dict.fromkeys(self.data.columns)):
-            if self.shapes[l] == (1,):
-                labels.append(f'{l}')
-            elif len(self.shapes[l]) == 1:
-                labels += [f'{i+1}_{l}' \
-                          for i in range(self.shapes[l][0])]
-            else:
-                labels += [f'{util.srepr(self.shapes[l],"x")}:{i+1}_{l}' \
-                          for i in range(np.prod(self.shapes[l]))]
+        if with_labels:
+            for l in list(dict.fromkeys(self.data.columns)):
+                if self.shapes[l] == (1,):
+                    labels.append(f'{l}')
+                elif len(self.shapes[l]) == 1:
+                    labels += [f'{i+1}_{l}' \
+                              for i in range(self.shapes[l][0])]
+                else:
+                    labels += [f'{util.srepr(self.shapes[l],"x")}:{i+1}_{l}' \
+                              for i in range(np.prod(self.shapes[l]))]
 
         f = open(Path(fname).expanduser(),'w',newline='\n') if isinstance(fname, (str, Path)) else fname
 
-        f.write('\n'.join([f'# {c}' for c in self.comments] + [' '.join(labels)])+'\n')
+        f.write('\n'.join([f'# {c}' for c in self.comments] + [' '.join(labels)])+('\n' if labels else ''))
         self.data.to_csv(f,sep=' ',na_rep='nan',index=False,header=False)

python/tests/test_Table.py

@@ -77,14 +77,14 @@ class TestTable:
             new = Table.load(tmp_path/'default.txt')
         elif mode == 'str':
             new = Table.load(str(tmp_path/'default.txt'))
-        assert all(default.data==new.data) and default.shapes == new.shapes
+        assert all(default.data == new.data) and default.shapes == new.shapes
 
     def test_write_read_file(self,default,tmp_path):
         with open(tmp_path/'default.txt','w') as f:
             default.save(f)
         with open(tmp_path/'default.txt') as f:
             new = Table.load(f)
-        assert all(default.data==new.data) and default.shapes == new.shapes
+        assert all(default.data == new.data) and default.shapes == new.shapes
 
     def test_write_invalid_format(self,default,tmp_path):
         with pytest.raises(TypeError):
@@ -105,6 +105,12 @@ class TestTable:
         assert new.data.shape == (4,10) and \
                new.labels == ['eu', 'pos', 'IQ', 'CI', 'ID', 'intensity', 'fit']
 
+    def test_save_ang(self,ref_path,tmp_path):
+        orig = Table.load_ang(ref_path/'simple.ang')
+        orig.save(tmp_path/'simple.ang',with_labels=False)
+        saved = Table.load_ang(tmp_path/'simple.ang')
+        assert saved == orig
+
     @pytest.mark.parametrize('fname',['datatype-mix.txt','whitespace-mix.txt'])
     def test_read_strange(self,ref_path,fname):
         with open(ref_path/fname) as f: