add commit ref to MOFid and MOFkey

dweber2022 · Aug 27, 2024 · e45deec · e45deec
1 parent 6d92577
commit e45deec
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Showing 2 changed files with 9 additions and 6 deletions.
diff --git a/Python/id_constructor.py b/Python/id_constructor.py
@@ -142,7 +142,7 @@ def extract_topology(mof_path):
             return 'MISMATCH'
     return first_net
 
-def assemble_mofid(fragments, topology, cat = None, mof_name='NAME_GOES_HERE'):
+def assemble_mofid(fragments, topology, cat = None, mof_name='NAME_GOES_HERE', commit_ref = "NO_REF"):
     # Assemble the MOFid string from its components
     mofid = '.'.join(fragments) + ' '
     mofid = mofid + 'MOFid-v1' + '.'
@@ -155,12 +155,13 @@ def assemble_mofid(fragments, topology, cat = None, mof_name='NAME_GOES_HERE'):
         mofid = mofid + 'NA'
     if mofid.startswith(' '):  # Null linkers.  Make .smi compatible
         mofid = '*' + mofid + 'no_mof'
+    mofid = mofid + '.' + commit_ref
     mofid = mofid + ';' + mof_name
     return mofid
 
-def assemble_mofkey(base_mofkey, base_topology):
+def assemble_mofkey(base_mofkey, base_topology, commit_ref="NO_REF"):
     # Add a topology to an existing MOFkey
-    return base_mofkey.replace('MOFkey-v1', 'MOFkey-v1.' + base_topology)
+    return base_mofkey.replace('MOFkey-v1', 'MOFkey-v1.' + base_topology + '.' + commit_ref)
 
 def parse_mofid(mofid):
     # Deconstruct a MOFid string into its pieces

diff --git a/Python/run_mofid.py b/Python/run_mofid.py
@@ -34,17 +34,19 @@ def cif2mofid(cif_path,output_path=DEFAULT_OUTPUT_PATH):
 
     mof_name = os.path.splitext(os.path.basename(cif_path))[0]
     mofkey = base_mofkey
+    with open('.git/ORIG_HEAD', mode='r') as f:
+        commit_ref = f.read()[:8]
 
     if topology != 'NA':
         base_topology = topology.split(',')[0]
-        mofkey = assemble_mofkey(mofkey, base_topology)
+        mofkey = assemble_mofkey(mofkey, base_topology, commit_ref=commit_ref)
 
     all_fragments = []
     all_fragments.extend(node_fragments)
     all_fragments.extend(linker_fragments)
     all_fragments.sort()
-    mofid = assemble_mofid(all_fragments, topology, cat,
-            mof_name=mof_name)
+    mofid = assemble_mofid(all_fragments, topology, cat=cat,
+            mof_name=mof_name, commit_ref=commit_ref)
     parsed = parse_mofid(mofid)
 
     identifiers = {