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schwede
openstructure
Commits
fa88ef65
Commit
fa88ef65
authored
12 years ago
by
Marco Biasini
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unbreak build
parent
d615c5a9
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1 changed file
modules/mol/alg/src/entity_to_density.cc
+19
-13
19 additions, 13 deletions
modules/mol/alg/src/entity_to_density.cc
with
19 additions
and
13 deletions
modules/mol/alg/src/entity_to_density.cc
+
19
−
13
View file @
fa88ef65
...
@@ -126,18 +126,21 @@ public:
...
@@ -126,18 +126,21 @@ public:
(
img
::
Point
(
-
static_cast
<
int
>
(
x_limit
),
-
static_cast
<
int
>
(
y_limit
),
0
),
(
img
::
Point
(
-
static_cast
<
int
>
(
x_limit
),
-
static_cast
<
int
>
(
y_limit
),
0
),
img
::
Point
(
x_limit
,
y_limit
,
z_limit
));
img
::
Point
(
x_limit
,
y_limit
,
z_limit
));
mol
::
AtomViewIter
iterator_end
=
entity_view_
.
AtomsEnd
();
for
(
mol
::
AtomViewIter
iterator
=
entity_view_
.
AtomsBegin
();
for
(
ChainViewList
::
const_iterator
ci
=
entity_view_
.
GetChainList
().
begin
(),
iterator
!=
iterator_end
;
++
iterator
)
ce
=
entity_view_
.
GetChainList
().
end
();
ci
!=
ce
;
++
ci
)
{
{
for
(
ResidueViewList
::
const_iterator
ri
=
ci
->
GetResidueList
().
begin
(),
re
=
ci
->
GetResidueList
().
end
();
ri
!=
re
;
++
re
)
{
for
(
AtomViewList
::
const_iterator
ai
=
ri
->
GetAtomList
().
begin
(),
ae
=
ri
->
GetAtomList
().
end
();
ai
!=
ae
;
++
ai
)
{
AtomScatteringPropsTable
::
iterator
table_iter
=
AtomScatteringPropsTable
::
iterator
table_iter
=
scatt_props_table_
.
begin
();
scatt_props_table_
.
begin
();
bool
found
=
false
;
bool
found
=
false
;
while
(
found
!=
true
&&
table_iter
!=
scatt_props_table_
.
end
())
while
(
found
!=
true
&&
table_iter
!=
scatt_props_table_
.
end
())
{
{
if
(
(
*
table_iter
).
element
==
(
*
i
terator
).
GetElement
())
if
(
(
*
table_iter
).
element
==
(
*
a
i
).
GetElement
())
{
{
geom
::
Vec3
coord
=
(
*
iterator
).
GetPos
();
geom
::
Vec3
coord
=
ai
->
GetPos
();
if
(
coord
[
0
]
>=
map_start_
[
0
]
&&
if
(
coord
[
0
]
>=
map_start_
[
0
]
&&
coord
[
0
]
<=
map_end_
[
0
]
&&
coord
[
0
]
<=
map_end_
[
0
]
&&
...
@@ -199,7 +202,7 @@ public:
...
@@ -199,7 +202,7 @@ public:
}
}
++
table_iter
;
++
table_iter
;
}
}
}
}
}}
// loop over atoms
}
}
template
<
typename
T
,
class
D
>
template
<
typename
T
,
class
D
>
...
@@ -280,17 +283,20 @@ public:
...
@@ -280,17 +283,20 @@ public:
geom
::
Vec3
sampling
=
is
.
GetSampling
().
GetPixelSampling
();
geom
::
Vec3
sampling
=
is
.
GetSampling
().
GetPixelSampling
();
img
::
Extent
is_extent
=
is
.
GetExtent
();
img
::
Extent
is_extent
=
is
.
GetExtent
();
mol
::
AtomViewIter
iterator_end
=
effective_entity_view
.
AtomsEnd
();
for
(
ChainViewList
::
const_iterator
ci
=
effective_entity_view
.
GetChainList
().
begin
(),
for
(
mol
::
AtomViewIter
iterator
=
effective_entity_view
.
AtomsBegin
();
ce
=
effective_entity_view
.
GetChainList
().
end
();
ci
!=
ce
;
++
ci
)
{
iterator
!=
iterator_end
;
++
iterator
)
{
for
(
ResidueViewList
::
const_iterator
ri
=
ci
->
GetResidueList
().
begin
(),
re
=
ci
->
GetResidueList
().
end
();
ri
!=
re
;
++
re
)
{
for
(
AtomViewList
::
const_iterator
ai
=
ri
->
GetAtomList
().
begin
(),
ae
=
ri
->
GetAtomList
().
end
();
ai
!=
ae
;
++
ai
)
{
AtomScatteringPropsTable
::
iterator
table_iter
=
AtomScatteringPropsTable
::
iterator
table_iter
=
scatt_props_table_
.
begin
();
scatt_props_table_
.
begin
();
bool
found
=
false
;
bool
found
=
false
;
while
(
found
!=
true
&&
table_iter
!=
scatt_props_table_
.
end
())
{
while
(
found
!=
true
&&
table_iter
!=
scatt_props_table_
.
end
())
{
if
((
*
table_iter
).
element
==
(
*
iterator
).
GetElement
())
{
if
((
*
table_iter
).
element
==
ai
->
GetElement
())
{
found
=
true
;
found
=
true
;
Real
a
=
(
*
table_iter
).
atomic_weight
;
Real
a
=
(
*
table_iter
).
atomic_weight
;
geom
::
Vec3
coord
=
(
*
iterator
).
GetPos
();
geom
::
Vec3
coord
=
ai
->
GetPos
();
if
(
coord
[
0
]
>=
map_start
[
0
]
&&
if
(
coord
[
0
]
>=
map_start
[
0
]
&&
coord
[
0
]
<=
map_end
[
0
]
&&
coord
[
0
]
<=
map_end
[
0
]
&&
coord
[
1
]
>=
map_start
[
1
]
&&
coord
[
1
]
>=
map_start
[
1
]
&&
...
@@ -341,7 +347,7 @@ public:
...
@@ -341,7 +347,7 @@ public:
}
}
++
table_iter
;
++
table_iter
;
}
}
}
}
}}
}
}
template
<
typename
T
,
class
D
>
template
<
typename
T
,
class
D
>
...
...
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