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schwede
ProMod3
Commits
2ac19885
Commit
2ac19885
authored
7 years ago
by
Studer Gabriel
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don't assume the bb_list to have valid peptide bonds to enforce consistency with DSSP
parent
44f0aa14
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1 changed file
scoring/src/ss_agreement_env_listener.cc
+11
-9
11 additions, 9 deletions
scoring/src/ss_agreement_env_listener.cc
with
11 additions
and
9 deletions
scoring/src/ss_agreement_env_listener.cc
+
11
−
9
View file @
2ac19885
...
...
@@ -130,10 +130,9 @@ void SSAgreementEnvListener::ClearEnvironment(const BackboneScoreEnv& base_env,
env_data_
[
*
i
+
1
].
valid_h_pos
=
false
;
}
// we call FindOptimalDonors for the deleted residues.
// the only thing that will happen:
// according donor_for_one_ / donor_for_two_ gets set to -1
FindOptimalDonors
(
*
i
);
// its no donor anymore
donor_for_one_
[
*
i
]
=
-
1
;
donor_for_two_
[
*
i
]
=
-
1
;
}
std
::
set
<
int
>
stuff_to_update
;
...
...
@@ -155,7 +154,6 @@ void SSAgreementEnvListener::SetTemporaryInteractions(
temp_start_idx_
=
start_idx
;
temp_size_
=
bb_list
.
size
();
// lets first copy over all the data from the bb_list, as well as one before
// and one after
int
idx
=
std
::
max
(
0
,
temp_start_idx_
-
1
);
...
...
@@ -204,9 +202,13 @@ void SSAgreementEnvListener::SetTemporaryInteractions(
connected_to_next_
[
temp_start_idx_
-
1
]
=
0
;
}
//
the bb_list is assumed to be connected
//
connection of bb_list itself
for
(
int
i
=
0
;
i
<
temp_size_
-
1
;
++
i
)
{
connected_to_next_
[
temp_start_idx_
+
1
]
=
1
;
if
(
geom
::
Length2
(
bb_list
.
GetC
(
i
)
-
bb_list
.
GetN
(
i
+
1
))
<=
6.25
)
{
connected_to_next_
[
temp_start_idx_
+
i
]
=
1
;
}
else
{
connected_to_next_
[
temp_start_idx_
+
i
]
=
0
;
}
}
// lets see whether the last residue is connected
...
...
@@ -220,8 +222,8 @@ void SSAgreementEnvListener::SetTemporaryInteractions(
connected_to_next_
[
temp_start_idx_
+
temp_size_
-
1
]
=
0
;
}
//
let's finally update the hydrogen
positions of all
bb_list
residues
//
and the one
residue after
//
set h
positions of all
loop
residues
, as well as the one
// residue after
(if present)
idx
=
temp_start_idx_
;
end
=
temp_start_idx_
+
temp_size_
;
if
(
static_cast
<
uint
>
(
end
)
<
idx_handler_
->
GetNumResidues
())
++
end
;
...
...
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