From 7678327cf1277b622a4a0b88c5266586365d4a74 Mon Sep 17 00:00:00 2001
From: Valerio Mariani <valerio.mariani@unibas.ch>
Date: Mon, 4 Feb 2013 13:46:34 +0100
Subject: [PATCH] Fixed removal of terminal OXT oxygens when removing
non-standard residues
---
tools/molck/main.cc | 15 ++-------------
1 file changed, 2 insertions(+), 13 deletions(-)
diff --git a/tools/molck/main.cc b/tools/molck/main.cc
index 6b896ac68..94e5a97f5 100644
--- a/tools/molck/main.cc
+++ b/tools/molck/main.cc
@@ -289,6 +289,7 @@ int main(int argc, char *argv[])
}
std::cerr << " --> removed " << hremoved << " hydrogen atoms" << std::endl;
}
+
if (rm_oxt_atoms) {
std::cerr << "removing OXT atoms" << std::endl;
int oremoved=0;
@@ -302,19 +303,6 @@ int main(int argc, char *argv[])
std::cerr << " --> removed " << oremoved << " OXT atoms" << std::endl;
}
- if (rm_non_std) {
- std::cerr << "removing OXT atoms" << std::endl;
- int oremoved=0;
- AtomHandleList atoms=ent.GetAtomList();
- for (AtomHandleList::const_iterator i=atoms.begin(), e=atoms.end(); i!=e; ++i) {
- if (i->GetName()=="OXT") {
- edi.DeleteAtom(*i);
- oremoved++;
- }
- }
- std::cerr << " --> removed " << oremoved << " OXT atoms" << std::endl;
- }
-
checker.CheckForCompleteness();
checker.CheckForUnknownAtoms();
checker.CheckForNonStandard();
@@ -339,6 +327,7 @@ int main(int argc, char *argv[])
}
std::cerr << std::endl;
}
+
if (assign_elem) {
ChainHandleList chains=ent.GetChainList();
for (ChainHandleList::const_iterator c=chains.begin();c!=chains.end();++c) {
--
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