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open
libcifpp
Commits
e7c34cc1
Unverified
Commit
e7c34cc1
authored
Dec 14, 2022
by
Maarten L. Hekkelman
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parent
6fe5a04c
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Showing
2 changed files
with
26 additions
and
14 deletions
+26
-14
include/cif++/model.hpp
+14
-12
test/unit-v2-test.cpp
+12
-2
No files found.
include/cif++/model.hpp
View file @
e7c34cc1
...
...
@@ -50,7 +50,7 @@ class atom
private
:
struct
atom_impl
:
public
std
::
enable_shared_from_this
<
atom_impl
>
{
atom_impl
(
datablock
&
db
,
std
::
string_view
id
)
atom_impl
(
const
datablock
&
db
,
std
::
string_view
id
)
:
m_db
(
db
)
,
m_cat
(
db
[
"atom_site"
])
,
m_id
(
id
)
...
...
@@ -111,7 +111,7 @@ class atom
}
const
datablock
&
m_db
;
category
&
m_cat
;
c
onst
c
ategory
&
m_cat
;
std
::
string
m_id
;
point
m_location
;
std
::
string
m_symop
=
"1_555"
;
...
...
@@ -130,7 +130,7 @@ class atom
{
}
atom
(
datablock
&
db
,
row_handle
&
row
)
atom
(
const
datablock
&
db
,
const
row_handle
&
row
)
:
atom
(
std
::
make_shared
<
atom_impl
>
(
db
,
row
[
"id"
].
as
<
std
::
string
>
()))
{
}
...
...
@@ -893,15 +893,7 @@ class structure
void
validate_atoms
()
const
;
private
:
friend
polymer
;
friend
residue
;
std
::
string
insert_compound
(
const
std
::
string
&
compoundID
,
bool
is_entity
);
std
::
string
create_entity_for_branch
(
branch
&
branch
);
void
load_data
();
// TODO: make this protected?
void
load_atoms_for_model
(
StructureOpenOptions
options
);
...
...
@@ -913,6 +905,16 @@ class structure
atom
&
emplace_atom
(
atom
&&
atom
);
private
:
friend
polymer
;
friend
residue
;
std
::
string
insert_compound
(
const
std
::
string
&
compoundID
,
bool
is_entity
);
std
::
string
create_entity_for_branch
(
branch
&
branch
);
void
load_data
();
void
remove_atom
(
atom
&
a
,
bool
removeFromResidue
);
void
remove_sugar
(
sugar
&
sugar
);
...
...
test/unit-v2-test.cpp
View file @
e7c34cc1
...
...
@@ -2331,6 +2331,11 @@ _test.text
'data_dinges'
'blablaglobal_bla'
boo.data_.whatever
'data_.whatever'
'stop_'
'loop_'
'global_'
'_with.leading_underscore'
)"
_cf
;
auto
&
db1
=
data1
.
front
();
...
...
@@ -2344,8 +2349,13 @@ boo.data_.whatever
{
"stop_the_crap"
,
false
},
{
"and stop_ this too"
,
false
},
{
"data_dinges"
,
false
},
{
"blablaglobal_bla"
,
false
},
{
"boo.data_.whatever"
,
true
}
{
"blablaglobal_bla"
,
true
},
{
"boo.data_.whatever"
,
true
},
{
"data_.whatever"
,
false
},
{
"stop_"
,
false
},
{
"loop_"
,
false
},
{
"global_"
,
false
},
{
"_with.leading_underscore"
,
false
}
};
BOOST_CHECK_EQUAL
(
test1
.
size
(),
sizeof
(
kS
)
/
sizeof
(
T
));
...
...
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