From a2a884d05245706bfcffe61157c01eaa4b044849 Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Tue, 2 Nov 2010 19:00:20 +0100
Subject: [PATCH] don't try to write b-factor values that are larger than
999.99
---
modules/io/src/mol/pdb_writer.cc | 15 +++++++++++++--
1 file changed, 13 insertions(+), 2 deletions(-)
diff --git a/modules/io/src/mol/pdb_writer.cc b/modules/io/src/mol/pdb_writer.cc
index 8ab50da64..46d9cfb33 100644
--- a/modules/io/src/mol/pdb_writer.cc
+++ b/modules/io/src/mol/pdb_writer.cc
@@ -63,6 +63,7 @@ void write_atom(std::ostream& ostr, FormattedLine& line,
const mol::AtomHandle& atom, int atomnum,
bool is_pqr, bool charmm_style)
{
+ std::cout << atom << std::endl;
mol::ResidueHandle res=atom.GetResidue();
char ins_code=res.GetNumber().GetInsCode();
StringRef record_name(atom.IsHetAtom() ? "HETATM" : "ATOM ", 6);
@@ -126,7 +127,12 @@ void write_atom(std::ostream& ostr, FormattedLine& line,
line(60, 6)=fmt::LPaddedFloat(atom.GetRadius(), 2);
} else {
line(54, 6)=fmt::LPaddedFloat(atom.GetOccupancy(), 2);
- line(60, 6)=fmt::LPaddedFloat(atom.GetBFactor(), 2);
+ Real bfac=atom.GetBFactor();
+ if (bfac>999.99) {
+ line(60, 6)=fmt::LPaddedFloat(999.99, 2);
+ } else {
+ line(60, 6)=fmt::LPaddedFloat(bfac, 2);
+ }
}
if (charmm_style) {
line(72, 4)=fmt::RPadded(chain_name);
@@ -154,7 +160,12 @@ void write_atom(std::ostream& ostr, FormattedLine& line,
line(60, 6)=fmt::LPaddedFloat(atom.GetRadius(), 2);
} else {
line(54, 6)=fmt::LPaddedFloat(atom.GetOccupancy(), 2);
- line(60, 6)=fmt::LPaddedFloat(atom.GetBFactor(), 2);
+ Real bfac=atom.GetBFactor();
+ if (bfac>999.99) {
+ line(60, 6)=fmt::LPaddedFloat(999.99, 2);
+ } else {
+ line(60, 6)=fmt::LPaddedFloat(bfac, 2);
+ }
}
if (charmm_style) {
line(72, 4)=fmt::RPadded(chain_name);
--
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