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Michal Malý
Molstar
Commits
697e9986
Commit
697e9986
authored
4 years ago
by
Alexander Rose
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can't ignore atoms with zero occupancy
- is too often the case when just not set
parent
613cdc31
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2 changed files
src/mol-model/structure/structure/unit/bonds/inter-compute.ts
+0
-2
0 additions, 2 deletions
...mol-model/structure/structure/unit/bonds/inter-compute.ts
src/mol-model/structure/structure/unit/bonds/intra-compute.ts
+0
-4
0 additions, 4 deletions
...mol-model/structure/structure/unit/bonds/intra-compute.ts
with
0 additions
and
6 deletions
src/mol-model/structure/structure/unit/bonds/inter-compute.ts
+
0
−
2
View file @
697e9986
...
...
@@ -102,9 +102,7 @@ function findPairBonds(unitA: Unit.Atomic, unitB: Unit.Atomic, props: BondComput
if
(
added
)
continue
;
}
// ignore atoms with zero occupancy (assuming they are not actually atoms)
const
occA
=
occupancyA
.
value
(
aI
);
if
(
hasOccupancy
&&
occA
===
0
)
continue
;
const
{
indices
,
count
,
squaredDistances
}
=
lookup3d
.
find
(
imageA
[
0
],
imageA
[
1
],
imageA
[
2
],
MAX_RADIUS
);
if
(
count
===
0
)
continue
;
...
...
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Click to expand it.
src/mol-model/structure/structure/unit/bonds/intra-compute.ts
+
0
−
4
View file @
697e9986
...
...
@@ -39,7 +39,6 @@ function _computeBonds(unit: Unit.Atomic, props: BondComputationProps): IntraUni
const
atomCount
=
unit
.
elements
.
length
;
const
{
elements
:
atoms
,
residueIndex
,
chainIndex
}
=
unit
;
const
{
type_symbol
,
label_atom_id
,
label_alt_id
}
=
unit
.
model
.
atomicHierarchy
.
atoms
;
const
{
occupancy
}
=
unit
.
model
.
atomicConformation
;
const
{
label_comp_id
,
label_seq_id
}
=
unit
.
model
.
atomicHierarchy
.
residues
;
const
{
index
}
=
unit
.
model
.
atomicHierarchy
;
const
{
byEntityKey
}
=
unit
.
model
.
sequence
;
...
...
@@ -117,9 +116,6 @@ function _computeBonds(unit: Unit.Atomic, props: BondComputationProps): IntraUni
}
lastResidue
=
raI
;
// ignore atoms with zero occupancy (assuming they are not actually atoms)
if
(
occupancy
.
isDefined
&&
occupancy
.
value
(
aI
)
===
0
)
continue
;
const
aeI
=
getElementIdx
(
type_symbol
.
value
(
aI
));
const
atomIdA
=
label_atom_id
.
value
(
aI
);
const
componentPairs
=
componentMap
?
componentMap
.
get
(
atomIdA
)
:
void
0
;
...
...
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