From 9cc7c4af37d1859aa9a3bf38590e64f4958ee9a2 Mon Sep 17 00:00:00 2001
From: Niklaus Johner <nij2003@med.cornell.edu>
Date: Tue, 7 Feb 2012 13:19:51 -0500
Subject: [PATCH] Allows to write out pdbs with more than 99999 atoms This fix
simply keeps the last 5 digits of the atom numbers
---
modules/io/src/mol/pdb_writer.cc | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/modules/io/src/mol/pdb_writer.cc b/modules/io/src/mol/pdb_writer.cc
index 17f891d57..6f9c01cb9 100644
--- a/modules/io/src/mol/pdb_writer.cc
+++ b/modules/io/src/mol/pdb_writer.cc
@@ -78,7 +78,12 @@ void write_atom(std::ostream& ostr, FormattedLine& line,
geom::Vec3 p=atom.GetPos();
line( 0, 6)=record_name;
- line( 6, 5)=fmt::LPaddedInt(atomnum);
+ // Avoid writing out atomnumbers larger than 5 digits
+ if (atomnum > 99999) {
+ line( 6, 5)=fmt::LPaddedInt(atomnum - 100000 * (atomnum / 100000));
+ } else {
+ line( 6, 5)=fmt::LPaddedInt(atomnum);
+ }
String atom_name=atom.GetName();
if (atom_name.size()>4) {
throw IOException("Atom name '"+atom.GetQualifiedName()+
--
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