From 8c12c2205ea5e624908d867823dc9e5b5e0bd1b5 Mon Sep 17 00:00:00 2001 From: "Maarten L. Hekkelman" Date: Wed, 29 Jan 2025 15:32:29 +0100 Subject: [PATCH] Do not strip the chain --- src/structure.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/structure.cpp b/src/structure.cpp index 027a5f4..0076188 100644 --- a/src/structure.cpp +++ b/src/structure.cpp @@ -116,7 +116,6 @@ void stripCifFile(const std::string &af_id, std::set requestedAsyms } // For some reason, some filled structures contain spurrious struct_conn records... - existingAsyms.insert("A"); for (const auto &[asym_id_1, asym_id_2] : struct_conn.rows("ptnr1_label_asym_id", "ptnr2_label_asym_id")) { existingAsyms.insert(asym_id_1); @@ -131,6 +130,9 @@ void stripCifFile(const std::string &af_id, std::set requestedAsyms for (auto &asymID : toBeRemoved) { + if (asymID == "A") + continue; + struct_asym.erase("id"_key == asymID); atom_site.erase("label_asym_id"_key == asymID); struct_conn.erase("ptnr1_label_asym_id"_key == asymID or "ptnr2_label_asym_id"_key == asymID);