From 5c031c576a0f1e2846817df25a8fba391e9f9599 Mon Sep 17 00:00:00 2001
From: Tobias Schmidt <tobias.schmidt@unibas.ch>
Date: Mon, 10 Jan 2011 16:54:45 +0100
Subject: [PATCH] fix chainname bug in SDF writer
---
modules/io/src/mol/sdf_writer.cc | 13 +++++++++++--
1 file changed, 11 insertions(+), 2 deletions(-)
diff --git a/modules/io/src/mol/sdf_writer.cc b/modules/io/src/mol/sdf_writer.cc
index b6243b4a6..23f5d3ed4 100644
--- a/modules/io/src/mol/sdf_writer.cc
+++ b/modules/io/src/mol/sdf_writer.cc
@@ -21,6 +21,7 @@
*/
#include "sdf_writer.hh"
+#include <boost/regex.hpp>
namespace ost { namespace io {
@@ -116,11 +117,19 @@ bool SDFWriter::VisitChain(const mol::ChainHandle& chain) {
atom_indices_.clear();
}
+ // remove chain number if added when reading from sdf file
+ String cname = chain.GetName();
+ if (cname.length()>6) {
+ boost::regex pattern = boost::regex("^[0-9]{5}_");
+ if (boost::regex_search(cname, pattern)) {
+ cname = cname.substr(6);
+ }
+ }
+
// print header lines
- ostr_ << chain.GetName().substr(6) << std::endl;
+ ostr_ << cname << std::endl;
ostr_ << std::endl;
ostr_ << std::endl;
-
// print counts line
ostr_ << format("%3d") % chain.GetAtomCount()
<< format("%3d") % chain.GetBondCount()
--
GitLab