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schwede
openstructure
Commits
79a12145
Commit
79a12145
authored
7 years ago
by
Bienchen
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Fixed loading from PDB file, secondary structure stays unchanged
parent
21862098
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CHANGELOG.txt
+2
-2
2 additions, 2 deletions
CHANGELOG.txt
modules/io/src/mol/pdb_reader.cc
+2
-17
2 additions, 17 deletions
modules/io/src/mol/pdb_reader.cc
with
4 additions
and
19 deletions
CHANGELOG.txt
+
2
−
2
View file @
79a12145
Changes in Release <RELEASE NUMBER>
--------------------------------------------------------------------------------
* Removed habit of changing secondary structure of entities when loading
from mmCIF files. Before, OST would turn secondary structure 'EEH'
into
'ECH' to make it look nicer in DNG. Now, 'EEH' stays 'EEH'.
from mmCIF
PDB
files. Before, OST would turn secondary structure 'EEH'
into
'ECH' to make it look nicer in DNG. Now, 'EEH' stays 'EEH'.
Changes in Release 1.7.1
--------------------------------------------------------------------------------
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modules/io/src/mol/pdb_reader.cc
+
2
−
17
View file @
79a12145
...
...
@@ -520,16 +520,7 @@ void PDBReader::AssignSecStructure(mol::EntityHandle ent)
continue
;
}
mol
::
SecStructure
alpha
(
mol
::
SecStructure
::
ALPHA_HELIX
);
// some PDB files contain helix/strand entries that are adjacent to each
// other. To avoid visual artifacts, we effectively shorten the first of the
// two secondary structure segments to insert one residue of coil
// conformation.
mol
::
ResNum
start
=
i
->
start
,
end
=
i
->
end
;
if
(
helix_list_
.
end
()
!=
i
+
1
&&
(
*
(
i
+
1
)).
start
.
GetNum
()
<=
end
.
GetNum
()
+
1
&&
(
*
(
i
+
1
)).
end
.
GetNum
()
>
end
.
GetNum
())
{
end
=
mol
::
ResNum
((
*
(
i
+
1
)).
start
.
GetNum
()
-
2
);
}
chain
.
AssignSecondaryStructure
(
alpha
,
start
,
end
);
chain
.
AssignSecondaryStructure
(
alpha
,
i
->
start
,
i
->
end
);
}
for
(
HSList
::
const_iterator
i
=
strand_list_
.
begin
(),
e
=
strand_list_
.
end
();
...
...
@@ -540,13 +531,7 @@ void PDBReader::AssignSecStructure(mol::EntityHandle ent)
continue
;
}
mol
::
SecStructure
extended
(
mol
::
SecStructure
::
EXTENDED
);
mol
::
ResNum
start
=
i
->
start
,
end
=
i
->
end
;
// see comment for helix assignment
if
(
strand_list_
.
end
()
!=
i
+
1
&&
(
*
(
i
+
1
)).
start
.
GetNum
()
<=
end
.
GetNum
()
+
1
&&
(
*
(
i
+
1
)).
end
.
GetNum
()
>
end
.
GetNum
())
{
end
=
mol
::
ResNum
((
*
(
i
+
1
)).
start
.
GetNum
()
-
2
);
}
chain
.
AssignSecondaryStructure
(
extended
,
start
,
end
);
chain
.
AssignSecondaryStructure
(
extended
,
i
->
start
,
i
->
end
);
}
}
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