From 6713df27e14af8b47508810d986c293ae19ad048 Mon Sep 17 00:00:00 2001
From: James Krieger <jamesmkrieger@gmail.com>
Date: Thu, 12 Oct 2023 22:44:13 +0200
Subject: [PATCH] unobs header tests

---
 prody/tests/datafiles/__init__.py    |  2 ++
 prody/tests/proteins/test_ciffile.py | 26 +++++++++++++++++++++++++-
 2 files changed, 27 insertions(+), 1 deletion(-)

diff --git a/prody/tests/datafiles/__init__.py b/prody/tests/datafiles/__init__.py
index 8f5a0ed6a..070a76f09 100644
--- a/prody/tests/datafiles/__init__.py
+++ b/prody/tests/datafiles/__init__.py
@@ -229,6 +229,7 @@
         'file': 'mmcif_3o21.cif',
         'atoms': 12793,
         'bm0_atoms': 6281,
+        'num_chains_united': 4,
         'bm_chains_united': [2, 2],
         'bm_chains_alone': [9, 10],
         'chainA_atoms_united': 3170,
@@ -236,6 +237,7 @@
         'ca_atoms': 1489,
         'bb_atoms': 5956,
         'models': 1,
+        'unobs_B_start': 'G-------------------------------NQNTTEK-'
     },
     'long_chid_cif': {
         'pdb': '6zu5',
diff --git a/prody/tests/proteins/test_ciffile.py b/prody/tests/proteins/test_ciffile.py
index f24580e2b..b302f3c7e 100644
--- a/prody/tests/proteins/test_ciffile.py
+++ b/prody/tests/proteins/test_ciffile.py
@@ -1,5 +1,6 @@
 """This module contains unit tests for :mod:`~prody.proteins`."""
 
+from collections import OrderedDict
 import os
 
 import numpy as np
@@ -203,6 +204,29 @@ def testAgArgMultiModel(self):
         ag = parseMMCIF(path, ag=ag)
         self.assertEqual(ag.numCoordsets(), ncsets*2,
             'parseMMCIF failed to append coordinate sets to given ag')
-        assert_equal(coords, ag.getCoordsets(np.arange(ncsets, ncsets*2)))
+        self.assertEqual(coords, ag.getCoordsets(np.arange(ncsets, ncsets*2)),
+                         'parseMMCIF failed to have the right coordinates')
 
+    def testUnobsHeaderArgument(self):
+        """Test outcome of valid and invalid *subset* arguments."""
 
+        path = pathDatafile(self.biomols['file'])
+        header = parseCIFHeader(path)
+        self.assertIsInstance(header, dict,
+            'parseCIFHeader failed to return an dict instance')
+        self.assertTrue('unobserved' in header,
+                        'parseCIFHeader failed to return a header containing '
+                        'unobserved')     
+
+        unobs_header = parseCIFHeader(path, 'unobserved')
+        self.assertIsInstance(unobs_header, OrderedDict,
+            'parseCIFHeader failed to return an OrderedDict instance when '
+            'providing a key')
+        self.assertEqual(len(unobs_header), 
+                        self.biomols['num_chains_united'],
+                        'failed to parse unobserved for correct number of chains')
+        self.assertEqual(unobs_header['B'][0][:39], 
+                        self.biomols['unobs_B_start'],
+                        'failed to parse unobserved alignment correctly')
+
+        unobs_header_B = unobs_header[1]