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libcifpp
Commits
8d7d9d3a
Unverified
Commit
8d7d9d3a
authored
Aug 03, 2023
by
Maarten L. Hekkelman
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Fix for PDB files that do not terminate their last line with a new line character
parent
078bf8a5
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2 changed files
with
48 additions
and
0 deletions
+48
-0
src/pdb/pdb2cif.cpp
+2
-0
test/unit-v2-test.cpp
+46
-0
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src/pdb/pdb2cif.cpp
View file @
8d7d9d3a
...
...
@@ -1170,6 +1170,8 @@ void PDBFileParser::PreParseInput(std::istream &is)
std
::
string
value
;
if
(
lookahead
.
length
()
>
6
)
value
=
cif
::
trim_right_copy
(
lookahead
.
substr
(
6
));
lookahead
.
clear
();
uint32_t
curLineNr
=
lineNr
;
getline
(
is
,
lookahead
);
...
...
test/unit-v2-test.cpp
View file @
8d7d9d3a
...
...
@@ -3161,3 +3161,49 @@ BOOST_AUTO_TEST_CASE(compound_test_1)
BOOST_ASSERT
(
compound
!=
nullptr
);
BOOST_CHECK
(
compound
->
id
()
==
"REA_v2"
);
}
// --------------------------------------------------------------------
BOOST_AUTO_TEST_CASE
(
pdb_parser_test_1
)
{
char
k1CBS
[]
=
R"(HEADER RETINOIC-ACID TRANSPORT 28-SEP-94 1CBS
TITLE CRYSTAL STRUCTURE OF CELLULAR RETINOIC-ACID-BINDING
TITLE 2 PROTEINS I AND II IN COMPLEX WITH ALL-TRANS-RETINOIC ACID
TITLE 3 AND A SYNTHETIC RETINOID
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CELLULAR RETINOIC ACID BINDING PROTEIN TYPE II;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 CELL_LINE: BL21;
SOURCE 6 GENE: HUMAN CRABP-II;
SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET-3A
KEYWDS RETINOIC-ACID TRANSPORT
EXPDTA X-RAY DIFFRACTION
AUTHOR G.J.KLEYWEGT,T.BERGFORS,T.A.JONES
ATOM 1 N PRO A 1 16.979 13.301 44.555 1.00 30.05 N
ATOM 2 CA PRO A 1 18.150 13.525 43.680 1.00 28.82 C
ATOM 3 C PRO A 1 18.656 14.966 43.784 1.00 26.59 C
ATOM 4 O PRO A 1 17.890 15.889 44.078 1.00 26.84 O
ATOM 5 CB PRO A 1 17.678 13.270 42.255 1.00 29.24 C
ATOM 6 CG PRO A 1 16.248 13.734 42.347 1.00 29.29 C
ATOM 7 CD PRO A 1 15.762 13.216 43.724 1.00 30.71 C)"
;
struct
membuf
:
public
std
::
streambuf
{
membuf
(
char
*
text
,
size_t
length
)
{
this
->
setg
(
text
,
text
,
text
+
length
);
}
}
buffer
(
k1CBS
,
sizeof
(
k1CBS
)
-
1
);
std
::
istream
is
(
&
buffer
);
auto
f
=
cif
::
pdb
::
read
(
is
);
}
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