From 82af1808a0d8f74a0bde897acff2e352f889584e Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Mon, 2 May 2011 19:31:16 +0200
Subject: [PATCH] fix AddCompound for residues with atoms not listed in order
of increasing ordinals
The issues manifests when importing large "composite" compounds,
e.g. a ligand derived from several amino acids with the atoms not
listed in order of increasing ordinals. This was not a problem up
until now, since the components.cif dictionary was always (as
far as I know) listing the atoms ordered by ordinal.
---
modules/conop/src/compound_lib.cc | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/modules/conop/src/compound_lib.cc b/modules/conop/src/compound_lib.cc
index 03435ff2c..c16c8505a 100644
--- a/modules/conop/src/compound_lib.cc
+++ b/modules/conop/src/compound_lib.cc
@@ -156,10 +156,10 @@ void CompoundLib::AddCompound(const CompoundPtr& compound)
sqlite3_bind_int(stmt, 5, a.is_aromatic);
sqlite3_bind_int(stmt, 6, 0);
sqlite3_bind_int(stmt, 7, a.is_leaving);
- sqlite3_bind_int(stmt, 8, i-al.begin());
+ sqlite3_bind_int(stmt, 8, a.ordinal);
retval=sqlite3_step(stmt);
assert(retval==SQLITE_DONE);
- atom_ids[i-al.begin()]=sqlite3_last_insert_rowid(conn_);
+ atom_ids[a.ordinal]=sqlite3_last_insert_rowid(conn_);
} else {
LOG_ERROR(sqlite3_errmsg(conn_));
}
--
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