test

Liu-group · Jun 18, 2024 · d267198 · d267198
1 parent 87f00d3
commit d267198
Showing 1 changed file with 11 additions and 0 deletions.
diff --git a/autosolvate/tests/test_multicomponent.py b/autosolvate/tests/test_multicomponent.py
@@ -118,5 +118,16 @@ def test_mixture_builder():
     print(os.path.exists("MYBOX.pdb"), os.path.abspath("MYBOX.pdb"))  
     print(os.path.exists(hp.get_reference_dir(f"multicomponent/MYBOX.pdb")), hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))
     print(hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))) 
+
+    #print out the content of MYBOX.pdb 
+    print('\n\n\n\n\n')
+    with open("MYBOX.pdb", "r") as f: 
+        print(f.read()) 
+
+    print('\n\n\n\n\n')
+    with open(hp.get_reference_dir(f"multicomponent/MYBOX.pdb"), "r") as f: 
+        print(f.read()) 
+    print('\n\n\n\n\n')
+
     assert hp.compare_pdb("MYBOX.pdb", hp.get_reference_dir(f"multicomponent/MYBOX.pdb"))
     assert hp.compare_inpcrd_prmtop("MYBOX.prmtop", hp.get_reference_dir(f"multicomponent/MYBOX.prmtop"))