Fix automatic identification of CIF files. (#1080)

* Fix automatic ID of CIF files * Revision bump for CIF id fix
Amber-MD · May 14, 2024 · 00e32c7 · 00e32c7
1 parent e043c39
commit 00e32c7
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Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/src/CIFfile.cpp b/src/CIFfile.cpp
@@ -272,14 +272,17 @@ bool CIFfile::ID_CIF(CpptrajFile& fileIn) {
   int ndata = 0; // Number of '_XXX' entries seen
   bool foundLoop = false;
   bool foundEntryID = false;
+  bool foundDataBlock = false;
   for (int i = 0; i < 10; i++) {
     std::string lineIn = fileIn.GetLine();
     if (lineIn[0] == '_') ndata++;
+    if (lineIn.compare(0,5,"data_")==0) foundDataBlock = true;
     if (lineIn.compare(0,5,"loop_")==0) foundLoop = true;
     if (lineIn.compare(0,9,"_entry.id")==0) foundEntryID = true;
   }
   fileIn.CloseFile();
-  return ( ndata > 2 && (foundLoop || foundEntryID) );
+  if (foundDataBlock || foundLoop || foundEntryID) return true;
+  return ( ndata > 2 && (foundLoop || foundEntryID || foundDataBlock) );
 }
 
 // CIFfile::Read()

diff --git a/src/Version.h b/src/Version.h
@@ -12,7 +12,7 @@
  * Whenever a number that precedes <revision> is incremented, all subsequent
  * numbers should be reset to 0.
  */
-#define CPPTRAJ_INTERNAL_VERSION "V6.25.2"
+#define CPPTRAJ_INTERNAL_VERSION "V6.25.3"
 /// PYTRAJ relies on this
 #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION
 #endif