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open
libcifpp
Commits
f8da8360
Unverified
Commit
f8da8360
authored
Feb 14, 2023
by
Maarten L. Hekkelman
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write twin info in pdb format
parent
fb2ad7b7
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1 changed file
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17 additions
and
3 deletions
+17
-3
src/pdb/cif2pdb.cpp
+17
-3
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src/pdb/cif2pdb.cpp
View file @
f8da8360
...
@@ -1406,10 +1406,24 @@ void WriteRemark3Refmac(std::ostream &pdbFile, const datablock &db)
...
@@ -1406,10 +1406,24 @@ void WriteRemark3Refmac(std::ostream &pdbFile, const datablock &db)
}
}
}
}
// TODO: add twin information
pdbFile
<<
RM3
(
""
)
<<
std
::
endl
<<
RM3
(
" TWIN DETAILS"
)
<<
std
::
endl
;
auto
&
twins
=
db
[
"pdbx_reflns_twin"
];
if
(
twins
.
empty
())
pdbFile
<<
RM3
(
" NUMBER OF TWIN DOMAINS : NULL"
)
<<
std
::
endl
;
else
{
pdbFile
<<
RM3
(
" NUMBER OF TWIN DOMAINS : "
)
<<
twins
.
size
()
<<
std
::
endl
;
// { R"(TWIN DETAILS)", "", {} },
int
nr
=
1
;
// { R"(NUMBER OF TWIN DOMAINS)", "", {} },
for
(
auto
twin
:
twins
)
{
pdbFile
<<
RM3
(
" TWIN DOMAIN : "
)
<<
nr
++
<<
std
::
endl
<<
RM3
(
" TWIN OPERATOR : "
)
<<
Fs
(
twin
,
"operator"
)
<<
std
::
endl
<<
RM3
(
" TWIN FRACTION : "
)
<<
SEP
(
""
,
-
6
,
3
)
<<
Ff
(
twin
,
"fraction"
)
<<
std
::
endl
;
}
}
auto
&
tls
=
db
[
"pdbx_refine_tls"
];
auto
&
tls
=
db
[
"pdbx_refine_tls"
];
...
...
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