From 48e1a4ba1986986dd2dbbd3dc95b81e2a728ca58 Mon Sep 17 00:00:00 2001
From: Geoff Hutchison <geoff.hutchison@gmail.com>
Date: Sun, 8 Sep 2024 11:15:31 -0400
Subject: [PATCH] Small patch to parsing XYZ trajectories to handle ORCA 6
 separators

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
---
 avogadro/io/xyzformat.cpp | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/avogadro/io/xyzformat.cpp b/avogadro/io/xyzformat.cpp
index 8c042da5e4..64a3988f2b 100644
--- a/avogadro/io/xyzformat.cpp
+++ b/avogadro/io/xyzformat.cpp
@@ -129,8 +129,12 @@ bool XyzFormat::read(std::istream& inStream, Core::Molecule& mol)
 
   // Do we have an animation?
   size_t numAtoms2;
-  if (getline(inStream, buffer) && (numAtoms2 = lexicalCast<int>(buffer)) &&
-      numAtoms == numAtoms2) {
+  // check if the next frame has the same number of atoms
+  getline(inStream, buffer); // should be the number of atoms
+  if (buffer[0] == '<')
+    getline(inStream, buffer); // Orca 6 prints ">" separators instead
+
+  if ((numAtoms2 = lexicalCast<int>(buffer)) && numAtoms == numAtoms2) {
     getline(inStream, buffer); // Skip the blank
     mol.setCoordinate3d(mol.atomPositions3d(), 0);
     int coordSet = 1;