From 4e15e70b3085649ade46241ad3da9025ae89be94 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Sun, 31 Dec 2023 14:48:38 +0100
Subject: [PATCH] mmcif writer: better checking for valid resnums in resnum
based alignments
---
modules/io/src/mol/mmcif_writer.cc | 20 +++++++++++++++++---
1 file changed, 17 insertions(+), 3 deletions(-)
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index d3a0aa4f1..8d3afe053 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -559,12 +559,26 @@ namespace {
int num_mon_ids = info.mon_ids.size();
for(auto res: res_list) {
int num = res.GetNumber().GetNum();
+ char ins_code = res.GetNumber().GetInsCode();
if(num < 1) {
std::stringstream ss;
- ss << "Cannot perform resnum based alignment with invalid resnum in ";
- ss << "residue " << res;
+ ss << "Try to construct resnum based alignments. Negative residue ";
+ ss << "numbers are not allowed in this case. Got: ";
+ ss << num << " 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());
- } else if (num > num_mon_ids) {
+ }
+ if(ins_code != '\0') {
+ std::stringstream ss;
+ ss << "Try to construct resnum based alignments. Insertion codes ";
+ ss << "are not allowed in this case. Got: ";
+ ss << 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());
+ }
+ if (num > num_mon_ids) {
++n_beyond;
} else {
if(info.mon_ids[num-1] == "-") {
--
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