Merge pull request #90 from rasbt/long-coord

fix bug reg long coordinates

biopandas/__init__.py

@@ -24,5 +24,5 @@
 # 'X.Y.dev0' is the canonical version of 'X.Y.dev'
 #
 
-__version__ = '0.2.9'
+__version__ = '0.3.0dev0'
 __author__ = "Sebastian Raschka <[email protected]>"

biopandas/pdb/pandas_pdb.py

@@ -548,6 +548,13 @@ def to_pdb(self, path, records=None, gz=False, append_newline=True):
                 dfs[r]['OUT'] = pd.Series('', index=dfs[r].index)
 
             for c in dfs[r].columns:
+                # fix issue where coordinates with four or more digits would
+                # cause issues because the columns become too wide
+                if c in {'x_coord', 'y_coord', 'z_coord'}:
+                    for idx in range(dfs[r][c].values.shape[0]):
+                        if len(dfs[r][c].values[idx]) > 8:
+                            dfs[r][c].values[idx] = \
+                                str(dfs[r][c].values[idx]).strip()
                 if c in {'line_idx', 'OUT'}:
                     pass
                 elif r in {'ATOM', 'HETATM'} and c not in pdb_df_columns:

docs/CHANGELOG.md

@@ -3,6 +3,24 @@
 The CHANGELOG for the current development version is available at
 [https://github.com/rasbt/biopandas/blob/main/docs/sources/CHANGELOG.md](https://github.com/rasbt/biopandas/blob/main/docs/sources/CHANGELOG.md).
 
+### 0.3.0dev0 (TBD)
+
+##### Downloads
+
+- 
+
+##### New Features
+
+- -
+
+##### Changes
+
+- 
+
+##### Bug Fixes
+
+- Fixes a bug where coordinates with more than 4 digits before the decimal point caused a column shift when saving a PDB file. (via PR [90](https://github.com/rasbt/biopandas/pull/90/files)
+
 
 ### 0.2.9 (08-30-2021)