From 372c0442e33d8a5196336e98bb90e190c823d98f Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 25 Jan 2024 17:55:10 +0100
Subject: [PATCH] mmcif writer: bugfix
When defining custom mmCIF entities, we should check for valid input using
the latest mmCIF dictionary
---
modules/io/src/mol/mmcif_writer.cc | 9 +++++----
1 file changed, 5 insertions(+), 4 deletions(-)
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index b2851b380..921a13ed0 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -71,13 +71,14 @@ namespace {
};
void CheckValidEntityPolyType(const String& entity_poly_type) {
- std::unordered_set<std::string> s = {"other",
+ std::unordered_set<std::string> s = {"cyclic-pseudo-peptide",
+ "other",
+ "peptide nucleic acid",
"polydeoxyribonucleotide",
+ "polydeoxyribonucleotide/polyribonucleotide hybrid",
"polypeptide(D)",
"polypeptide(L)",
- "polyribonucleotide",
- "polysaccharide(D)",
- "polysaccharide(L)"};
+ "polyribonucleotide"};
if(s.find(entity_poly_type) == s.end()) {
std::stringstream ss;
ss << "Observed value is no valid entity_poly.type: \"";
--
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