From a75536943508e8f07427ace90c08c2228e8ad819 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Sat, 30 Dec 2023 17:13:28 +0100
Subject: [PATCH] mmcif writer: clarify error message for insertion codes
Only relevant for resnum based alignments, i.e. enabled mmcif_conform flag
---
modules/io/src/mol/mmcif_writer.cc | 10 ++++++++++
1 file changed, 10 insertions(+)
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index ecd5ba7d5..d3a0aa4f1 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -712,6 +712,7 @@ namespace {
std::vector<int> resnums;
for(auto res: res_list) {
int num = res.GetNumber().GetNum();
+ char ins_code = res.GetNumber().GetInsCode();
if(num < 1) {
std::stringstream ss;
ss << "Try to construct mmCIF entity from residues using resnum ";
@@ -721,6 +722,15 @@ namespace {
ss << "but be aware of the consequences...";
throw ost::io::IOException(ss.str());
}
+ if(ins_code != '\0') {
+ std::stringstream ss;
+ ss << "Try to construct mmCIF entity from residues using resnum ";
+ ss << "based alignments. Insertion codes are not allowed ";
+ ss << "in this case. Got: " << ins_code << " in residue " << res;
+ ss << ". You may set mmcif_conform flag to False to write something ";
+ ss << "but be aware of the consequences...";
+ throw ost::io::IOException(ss.str());
+ }
res_mon_ids.push_back(res.GetName());
resnums.push_back(num);
max_resnum = std::max(max_resnum, num);
--
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