From 91c5c95cb9e7e7036a79dd0f26cf1feeb45c3e09 Mon Sep 17 00:00:00 2001 From: Geoff Hutchison Date: Tue, 17 Oct 2023 17:26:11 -0400 Subject: [PATCH] Fix issue with last Hall number (off-by-one error) Signed-off-by: Geoff Hutchison --- avogadro/core/spacegroups.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/avogadro/core/spacegroups.cpp b/avogadro/core/spacegroups.cpp index d96b239a6c..4448fbfb2d 100644 --- a/avogadro/core/spacegroups.cpp +++ b/avogadro/core/spacegroups.cpp @@ -27,7 +27,7 @@ SpaceGroups::~SpaceGroups() {} unsigned short SpaceGroups::hallNumber(const std::string& spaceGroup) { unsigned short hall = 0; // can't find anything - const unsigned short hall_count = 530; + const unsigned short hall_count = 531; // 530 but first one is empty // some files use " instead of = for the space group symbol std::string sg = spaceGroup; std::replace(sg.begin(), sg.end(), '"', '=');