From 122501563632fd8239e9609f3127213123575196 Mon Sep 17 00:00:00 2001
From: Geoff Hutchison <geoff.hutchison@gmail.com>
Date: Tue, 17 Oct 2023 14:37:13 -0400
Subject: [PATCH] Fix bug in Hall group perception with " for = files

Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
---
 avogadro/core/spacegroups.cpp | 11 +++++++----
 1 file changed, 7 insertions(+), 4 deletions(-)

diff --git a/avogadro/core/spacegroups.cpp b/avogadro/core/spacegroups.cpp
index f8a32a23e6..e89ffbbe00 100644
--- a/avogadro/core/spacegroups.cpp
+++ b/avogadro/core/spacegroups.cpp
@@ -28,31 +28,34 @@ unsigned short SpaceGroups::hallNumber(const std::string& spaceGroup)
 {
   unsigned short hall = 0; // can't find anything
   const unsigned short hall_count = 530;
+  // some files use " instead of = for the space group symbol
+  std::string sg = spaceGroup;
+  std::replace(sg.begin(), sg.end(), '"', '=');
 
   // space_group_hall_symbol
   for (unsigned short i = 0; i < hall_count; ++i) {
-    if (spaceGroup == space_group_hall_symbol[i]) {
+    if (sg == space_group_hall_symbol[i]) {
       return i; // found a match
     }
   }
 
   // space_group_international
   for (unsigned short i = 0; i < hall_count; ++i) {
-    if (spaceGroup == space_group_international[i]) {
+    if (sg == space_group_international[i]) {
       return i; // found a match
     }
   }
 
   // space_group_international_short
   for (unsigned short i = 0; i < hall_count; ++i) {
-    if (spaceGroup == space_group_international_short[i]) {
+    if (sg == space_group_international_short[i]) {
       return i; // found a match
     }
   }
 
   // space_group_international_full
   for (unsigned short i = 0; i < hall_count; ++i) {
-    if (spaceGroup == space_group_international_full[i]) {
+    if (sg == space_group_international_full[i]) {
       return i; // found a match
     }
   }