From 7d36cfe339f416c0662a5325a352061b7193c05b Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Thu, 23 May 2013 09:18:13 +0200
Subject: [PATCH] transfer residue properties in PDBize
---
modules/mol/alg/src/pdbize.cc | 11 +++++++++++
1 file changed, 11 insertions(+)
diff --git a/modules/mol/alg/src/pdbize.cc b/modules/mol/alg/src/pdbize.cc
index c06dfa230..21cd4b412 100644
--- a/modules/mol/alg/src/pdbize.cc
+++ b/modules/mol/alg/src/pdbize.cc
@@ -55,6 +55,14 @@ bool copy_atoms(ResidueView src_res, ResidueHandle dst_res, XCSEditor& edi,
return needs_adjustment_;
}
+void transfer_residue_properties(ResidueView src, ResidueHandle dst) {
+ dst.SetOneLetterCode(src.GetOneLetterCode());
+ dst.SetSecStructure(src.GetSecStructure());
+ dst.SetChemClass(src.GetChemClass());
+ dst.SetIsProtein(src.IsProtein());
+ dst.SetIsLigand(src.IsLigand());
+}
+
}
void PDBize::Add(EntityView asu, const geom::Mat4List& transforms,
@@ -93,6 +101,7 @@ void PDBize::Add(EntityView asu, const geom::Mat4List& transforms,
e3 = chain.GetResidueList().end(); k != e3; ++k) {
ResidueHandle new_res = edi.AppendResidue(new_chain, k->GetName(),
k->GetNumber());
+ transfer_residue_properties(*k, new_res);
dst_to_src_map_[new_res] = k->GetHandle();
needs_adjustment_ |= copy_atoms(*k, new_res, edi, *i);
}
@@ -107,6 +116,7 @@ void PDBize::Add(EntityView asu, const geom::Mat4List& transforms,
for (ResidueViewList::const_iterator k = chain.GetResidueList().begin(),
e3 = chain.GetResidueList().end(); k != e3; ++k) {
ResidueHandle new_res = edi.AppendResidue(water_chain, k->GetName());
+ transfer_residue_properties(*k, new_res);
new_res.SetStringProp("type", StringFromChainType(chain.GetType()));
new_res.SetStringProp("description", chain.GetDescription());
dst_to_src_map_[new_res] = k->GetHandle();
@@ -125,6 +135,7 @@ void PDBize::Add(EntityView asu, const geom::Mat4List& transforms,
e3 = chain.GetResidueList().end(); k != e3; ++k) {
ResidueHandle new_res = edi.AppendResidue(ligand_chain, k->GetName(),
ResNum(last_rnum+1, ins_code));
+ transfer_residue_properties(*k, new_res);
new_res.SetStringProp("type", StringFromChainType(chain.GetType()));
new_res.SetStringProp("description", chain.GetDescription());
new_res.SetStringProp("original_name", chain.GetName());
--
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