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open
libcifpp
Commits
aec60829
Commit
aec60829
authored
Jan 05, 2022
by
Maarten L. Hekkelman
Browse files
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more quiet code
parent
888c3c38
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Hide whitespace changes
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Showing
12 changed files
with
99 additions
and
78 deletions
+99
-78
src/BondMap.cpp
+5
-2
src/Cif++.cpp
+12
-9
src/Cif2PDB.cpp
+6
-3
src/CifParser.cpp
+4
-3
src/CifUtils.cpp
+1
-1
src/CifValidator.cpp
+1
-1
src/Compound.cpp
+8
-6
src/PDB2Cif.cpp
+0
-0
src/PDB2CifRemark3.cpp
+9
-7
src/Secondary.cpp
+6
-6
src/Structure.cpp
+22
-17
src/TlsParser.cpp
+25
-23
No files found.
src/BondMap.cpp
View file @
aec60829
...
@@ -180,7 +180,10 @@ bool CompoundBondMap::bonded(const std::string &compoundID, const std::string &a
...
@@ -180,7 +180,10 @@ bool CompoundBondMap::bonded(const std::string &compoundID, const std::string &a
auto
compound
=
mmcif
::
CompoundFactory
::
instance
().
create
(
compoundID
);
auto
compound
=
mmcif
::
CompoundFactory
::
instance
().
create
(
compoundID
);
if
(
not
compound
)
if
(
not
compound
)
std
::
cerr
<<
"Missing compound bond info for "
<<
compoundID
<<
std
::
endl
;
{
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Missing compound bond info for "
<<
compoundID
<<
std
::
endl
;
}
else
else
{
{
for
(
auto
&
atom
:
compound
->
bonds
())
for
(
auto
&
atom
:
compound
->
bonds
())
...
@@ -308,7 +311,7 @@ BondMap::BondMap(const Structure &p)
...
@@ -308,7 +311,7 @@ BondMap::BondMap(const Structure &p)
{
{
if
(
c
==
"HOH"
or
c
==
"H2O"
or
c
==
"WAT"
)
if
(
c
==
"HOH"
or
c
==
"H2O"
or
c
==
"WAT"
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"skipping water in bond map calculation"
<<
std
::
endl
;
std
::
cerr
<<
"skipping water in bond map calculation"
<<
std
::
endl
;
continue
;
continue
;
}
}
...
...
src/Cif++.cpp
View file @
aec60829
...
@@ -1497,7 +1497,7 @@ size_t Category::getColumnIndex(std::string_view name) const
...
@@ -1497,7 +1497,7 @@ size_t Category::getColumnIndex(std::string_view name) const
break
;
break
;
}
}
if
(
VERBOSE
and
result
==
mColumns
.
size
()
and
mCatValidator
!=
nullptr
)
// validate the name, if it is known at all (since it was not found)
if
(
VERBOSE
>
0
and
result
==
mColumns
.
size
()
and
mCatValidator
!=
nullptr
)
// validate the name, if it is known at all (since it was not found)
{
{
auto
iv
=
mCatValidator
->
getValidatorForItem
(
name
);
auto
iv
=
mCatValidator
->
getValidatorForItem
(
name
);
if
(
iv
==
nullptr
)
if
(
iv
==
nullptr
)
...
@@ -2340,7 +2340,7 @@ void Category::validateLinks() const
...
@@ -2340,7 +2340,7 @@ void Category::validateLinks() const
if
(
not
hasParent
(
r
,
*
parentCat
,
*
link
))
if
(
not
hasParent
(
r
,
*
parentCat
,
*
link
))
++
missing
;
++
missing
;
if
(
missing
)
if
(
missing
and
VERBOSE
>=
0
)
{
{
std
::
cerr
<<
"Links for "
<<
link
->
mLinkGroupLabel
<<
" are incomplete"
<<
std
::
endl
std
::
cerr
<<
"Links for "
<<
link
->
mLinkGroupLabel
<<
" are incomplete"
<<
std
::
endl
<<
" There are "
<<
missing
<<
" items in "
<<
mName
<<
" that don't have matching parent items in "
<<
parentCat
->
mName
<<
std
::
endl
;
<<
" There are "
<<
missing
<<
" items in "
<<
mName
<<
" that don't have matching parent items in "
<<
parentCat
->
mName
<<
std
::
endl
;
...
@@ -2900,7 +2900,7 @@ void Category::update_value(RowSet &&rows, const std::string &tag, const std::st
...
@@ -2900,7 +2900,7 @@ void Category::update_value(RowSet &&rows, const std::string &tag, const std::st
}
}
// cannot update this...
// cannot update this...
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Cannot update child "
<<
childCat
->
mName
<<
"."
<<
childTag
<<
" with value "
<<
value
<<
std
::
endl
;
std
::
cerr
<<
"Cannot update child "
<<
childCat
->
mName
<<
"."
<<
childTag
<<
" with value "
<<
value
<<
std
::
endl
;
}
}
...
@@ -3018,7 +3018,8 @@ void Row::assign(std::string_view name, const std::string &value, bool skipUpdat
...
@@ -3018,7 +3018,8 @@ void Row::assign(std::string_view name, const std::string &value, bool skipUpdat
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
"Could not assign value '"
<<
value
<<
"' to column _"
<<
mData
->
mCategory
->
name
()
<<
'.'
<<
name
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Could not assign value '"
<<
value
<<
"' to column _"
<<
mData
->
mCategory
->
name
()
<<
'.'
<<
name
<<
std
::
endl
;
throw
;
throw
;
}
}
}
}
...
@@ -3181,7 +3182,7 @@ void Row::assign(size_t column, const std::string &value, bool skipUpdateLinked)
...
@@ -3181,7 +3182,7 @@ void Row::assign(size_t column, const std::string &value, bool skipUpdateLinked)
auto
rows_n
=
childCat
->
find
(
std
::
move
(
cond_n
));
auto
rows_n
=
childCat
->
find
(
std
::
move
(
cond_n
));
if
(
not
rows_n
.
empty
())
if
(
not
rows_n
.
empty
())
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Will not rename in child category since there are already rows that link to the parent"
<<
std
::
endl
;
std
::
cerr
<<
"Will not rename in child category since there are already rows that link to the parent"
<<
std
::
endl
;
continue
;
continue
;
...
@@ -3387,7 +3388,7 @@ void Row::swap(size_t cix, ItemRow *a, ItemRow *b)
...
@@ -3387,7 +3388,7 @@ void Row::swap(size_t cix, ItemRow *a, ItemRow *b)
}
}
else
else
{
{
if
(
VERBOSE
)
if
(
VERBOSE
>
0
)
std
::
cerr
<<
"In "
<<
childCat
->
mName
<<
" changing "
<<
linkChildColName
<<
": "
<<
r
[
linkChildColName
].
as
<
std
::
string
>
()
<<
" => "
<<
(
i
?
i
->
mText
:
""
)
<<
std
::
endl
;
std
::
cerr
<<
"In "
<<
childCat
->
mName
<<
" changing "
<<
linkChildColName
<<
": "
<<
r
[
linkChildColName
].
as
<
std
::
string
>
()
<<
" => "
<<
(
i
?
i
->
mText
:
""
)
<<
std
::
endl
;
r
[
linkChildColName
]
=
i
?
i
->
mText
:
""
;
r
[
linkChildColName
]
=
i
?
i
->
mText
:
""
;
}
}
...
@@ -3496,7 +3497,8 @@ File::File(const std::filesystem::path &path, bool validate)
...
@@ -3496,7 +3497,8 @@ File::File(const std::filesystem::path &path, bool validate)
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
"Error while loading file "
<<
path
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Error while loading file "
<<
path
<<
std
::
endl
;
throw
;
throw
;
}
}
}
}
...
@@ -3564,7 +3566,8 @@ void File::load(const std::filesystem::path &p)
...
@@ -3564,7 +3566,8 @@ void File::load(const std::filesystem::path &p)
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
"Error loading file "
<<
path
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Error loading file "
<<
path
<<
std
::
endl
;
throw
;
throw
;
}
}
}
}
...
@@ -3660,7 +3663,7 @@ bool File::isValid()
...
@@ -3660,7 +3663,7 @@ bool File::isValid()
{
{
if
(
mValidator
==
nullptr
)
if
(
mValidator
==
nullptr
)
{
{
if
(
VERBOSE
)
if
(
VERBOSE
>
0
)
std
::
cerr
<<
"No dictionary loaded explicitly, loading default"
<<
std
::
endl
;
std
::
cerr
<<
"No dictionary loaded explicitly, loading default"
<<
std
::
endl
;
loadDictionary
();
loadDictionary
();
...
...
src/Cif2PDB.cpp
View file @
aec60829
...
@@ -753,7 +753,8 @@ class Ff : public FBase
...
@@ -753,7 +753,8 @@ class Ff : public FBase
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
"Failed to write '"
<<
s
<<
"' as a double, this indicates an error in the code for writing PDB files"
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Failed to write '"
<<
s
<<
"' as a double, this indicates an error in the code for writing PDB files"
<<
std
::
endl
;
os
<<
s
;
os
<<
s
;
}
}
}
}
...
@@ -2329,7 +2330,8 @@ void WriteRemark200(std::ostream& pdbFile, Datablock& db)
...
@@ -2329,7 +2330,8 @@ void WriteRemark200(std::ostream& pdbFile, Datablock& db)
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
}
}
}
}
...
@@ -2390,7 +2392,8 @@ void WriteRemark280(std::ostream& pdbFile, Datablock& db)
...
@@ -2390,7 +2392,8 @@ void WriteRemark280(std::ostream& pdbFile, Datablock& db)
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
}
}
}
}
...
...
src/CifParser.cpp
View file @
aec60829
...
@@ -288,7 +288,7 @@ SacParser::CIFToken SacParser::getNextToken()
...
@@ -288,7 +288,7 @@ SacParser::CIFToken SacParser::getNextToken()
mState
=
eStateTextField
+
1
;
mState
=
eStateTextField
+
1
;
else
if
(
ch
==
kEOF
)
else
if
(
ch
==
kEOF
)
error
(
"unterminated textfield"
);
error
(
"unterminated textfield"
);
else
if
(
not
isAnyPrint
(
ch
))
else
if
(
not
isAnyPrint
(
ch
)
and
cif
::
VERBOSE
>=
0
)
// error("invalid character in text field '" + string({ static_cast<char>(ch) }) + "' (" + to_string((int)ch) + ")");
// error("invalid character in text field '" + string({ static_cast<char>(ch) }) + "' (" + to_string((int)ch) + ")");
std
::
cerr
<<
"invalid character in text field '"
<<
std
::
string
({
static_cast
<
char
>
(
ch
)})
<<
"' ("
<<
ch
<<
") line: "
<<
mLineNr
<<
std
::
endl
;
std
::
cerr
<<
"invalid character in text field '"
<<
std
::
string
({
static_cast
<
char
>
(
ch
)})
<<
"' ("
<<
ch
<<
") line: "
<<
mLineNr
<<
std
::
endl
;
break
;
break
;
...
@@ -1220,7 +1220,7 @@ void DictParser::linkItems()
...
@@ -1220,7 +1220,7 @@ void DictParser::linkItems()
{
{
for
(
auto
&
iv
:
cv
.
mItemValidators
)
for
(
auto
&
iv
:
cv
.
mItemValidators
)
{
{
if
(
iv
.
mType
==
nullptr
)
if
(
iv
.
mType
==
nullptr
and
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Missing item_type for "
<<
iv
.
mTag
<<
std
::
endl
;
std
::
cerr
<<
"Missing item_type for "
<<
iv
.
mTag
<<
std
::
endl
;
}
}
}
}
...
@@ -1255,7 +1255,8 @@ void DictParser::loadDictionary()
...
@@ -1255,7 +1255,8 @@ void DictParser::loadDictionary()
}
}
catch
(
const
std
::
exception
&
)
catch
(
const
std
::
exception
&
)
{
{
std
::
cerr
<<
"Error parsing dictionary"
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Error parsing dictionary"
<<
std
::
endl
;
throw
;
throw
;
}
}
...
...
src/CifUtils.cpp
View file @
aec60829
...
@@ -1237,7 +1237,7 @@ std::filesystem::path gDataDir;
...
@@ -1237,7 +1237,7 @@ std::filesystem::path gDataDir;
void
addDataDirectory
(
std
::
filesystem
::
path
dataDir
)
void
addDataDirectory
(
std
::
filesystem
::
path
dataDir
)
{
{
if
(
VERBOSE
and
not
fs
::
exists
(
dataDir
))
if
(
VERBOSE
>
0
and
not
fs
::
exists
(
dataDir
))
std
::
cerr
<<
"The specified data directory "
<<
dataDir
<<
" does not exist"
<<
std
::
endl
;
std
::
cerr
<<
"The specified data directory "
<<
dataDir
<<
" does not exist"
<<
std
::
endl
;
gDataDir
=
dataDir
;
gDataDir
=
dataDir
;
}
}
...
...
src/CifValidator.cpp
View file @
aec60829
...
@@ -354,7 +354,7 @@ void Validator::reportError(const std::string &msg, bool fatal) const
...
@@ -354,7 +354,7 @@ void Validator::reportError(const std::string &msg, bool fatal) const
{
{
if
(
mStrict
or
fatal
)
if
(
mStrict
or
fatal
)
throw
ValidationError
(
msg
);
throw
ValidationError
(
msg
);
else
if
(
VERBOSE
)
else
if
(
VERBOSE
>
0
)
std
::
cerr
<<
msg
<<
std
::
endl
;
std
::
cerr
<<
msg
<<
std
::
endl
;
}
}
...
...
src/Compound.cpp
View file @
aec60829
...
@@ -193,7 +193,7 @@ Compound::Compound(cif::Datablock &db, const std::string &id, const std::string
...
@@ -193,7 +193,7 @@ Compound::Compound(cif::Datablock &db, const std::string &id, const std::string
bond
.
type
=
BondType
::
delo
;
bond
.
type
=
BondType
::
delo
;
else
else
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Unimplemented chem_comp_bond.type "
<<
btype
<<
" in "
<<
id
<<
std
::
endl
;
std
::
cerr
<<
"Unimplemented chem_comp_bond.type "
<<
btype
<<
" in "
<<
id
<<
std
::
endl
;
bond
.
type
=
BondType
::
sing
;
bond
.
type
=
BondType
::
sing
;
}
}
...
@@ -520,7 +520,7 @@ Compound *CCDCompoundFactoryImpl::create(const std::string &id)
...
@@ -520,7 +520,7 @@ Compound *CCDCompoundFactoryImpl::create(const std::string &id)
}
}
}
}
if
(
result
==
nullptr
and
cif
::
VERBOSE
)
if
(
result
==
nullptr
and
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Could not locate compound "
<<
id
<<
" in the CCD components file"
<<
std
::
endl
;
std
::
cerr
<<
"Could not locate compound "
<<
id
<<
" in the CCD components file"
<<
std
::
endl
;
return
result
;
return
result
;
...
@@ -645,13 +645,13 @@ CompoundFactory::CompoundFactory()
...
@@ -645,13 +645,13 @@ CompoundFactory::CompoundFactory()
auto
ccd
=
cif
::
loadResource
(
"components.cif"
);
auto
ccd
=
cif
::
loadResource
(
"components.cif"
);
if
(
ccd
)
if
(
ccd
)
mImpl
.
reset
(
new
CCDCompoundFactoryImpl
(
mImpl
));
mImpl
.
reset
(
new
CCDCompoundFactoryImpl
(
mImpl
));
else
if
(
cif
::
VERBOSE
)
else
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"CCD components.cif file was not found"
<<
std
::
endl
;
std
::
cerr
<<
"CCD components.cif file was not found"
<<
std
::
endl
;
const
char
*
clibd_mon
=
getenv
(
"CLIBD_MON"
);
const
char
*
clibd_mon
=
getenv
(
"CLIBD_MON"
);
if
(
clibd_mon
!=
nullptr
and
fs
::
is_directory
(
clibd_mon
))
if
(
clibd_mon
!=
nullptr
and
fs
::
is_directory
(
clibd_mon
))
mImpl
.
reset
(
new
CCP4CompoundFactoryImpl
(
clibd_mon
));
mImpl
.
reset
(
new
CCP4CompoundFactoryImpl
(
clibd_mon
));
else
if
(
cif
::
VERBOSE
)
else
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"CCP4 monomers library not found, CLIBD_MON is not defined"
<<
std
::
endl
;
std
::
cerr
<<
"CCP4 monomers library not found, CLIBD_MON is not defined"
<<
std
::
endl
;
}
}
...
@@ -695,7 +695,8 @@ void CompoundFactory::setDefaultDictionary(const std::filesystem::path &inDictFi
...
@@ -695,7 +695,8 @@ void CompoundFactory::setDefaultDictionary(const std::filesystem::path &inDictFi
}
}
catch
(
const
std
::
exception
&
)
catch
(
const
std
::
exception
&
)
{
{
std
::
cerr
<<
"Error loading dictionary "
<<
inDictFile
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Error loading dictionary "
<<
inDictFile
<<
std
::
endl
;
throw
;
throw
;
}
}
}
}
...
@@ -715,7 +716,8 @@ void CompoundFactory::pushDictionary(const std::filesystem::path &inDictFile)
...
@@ -715,7 +716,8 @@ void CompoundFactory::pushDictionary(const std::filesystem::path &inDictFile)
}
}
catch
(
const
std
::
exception
&
)
catch
(
const
std
::
exception
&
)
{
{
std
::
cerr
<<
"Error loading dictionary "
<<
inDictFile
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Error loading dictionary "
<<
inDictFile
<<
std
::
endl
;
throw
;
throw
;
}
}
}
}
...
...
src/PDB2Cif.cpp
View file @
aec60829
This diff is collapsed.
Click to expand it.
src/PDB2CifRemark3.cpp
View file @
aec60829
...
@@ -1320,7 +1320,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
...
@@ -1320,7 +1320,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
if
(
line
!=
"REFINEMENT."
)
if
(
line
!=
"REFINEMENT."
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Unexpected data in REMARK 3"
<<
std
::
endl
;
std
::
cerr
<<
"Unexpected data in REMARK 3"
<<
std
::
endl
;
return
false
;
return
false
;
}
}
...
@@ -1332,7 +1332,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
...
@@ -1332,7 +1332,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
if
(
not
std
::
regex_match
(
line
,
m
,
rxp
))
if
(
not
std
::
regex_match
(
line
,
m
,
rxp
))
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Expected valid PROGRAM line in REMARK 3"
<<
std
::
endl
;
std
::
cerr
<<
"Expected valid PROGRAM line in REMARK 3"
<<
std
::
endl
;
return
false
;
return
false
;
}
}
...
@@ -1367,8 +1367,9 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
...
@@ -1367,8 +1367,9 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
}
}
catch
(
const
std
::
exception
&
e
)
catch
(
const
std
::
exception
&
e
)
{
{
std
::
cerr
<<
"Error parsing REMARK 3 with "
<<
parser
->
program
()
<<
std
::
endl
if
(
cif
::
VERBOSE
>=
0
)
<<
e
.
what
()
<<
'\n'
;
std
::
cerr
<<
"Error parsing REMARK 3 with "
<<
parser
->
program
()
<<
std
::
endl
<<
e
.
what
()
<<
'\n'
;
score
=
0
;
score
=
0
;
}
}
...
@@ -1411,7 +1412,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
...
@@ -1411,7 +1412,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
tryParser
(
new
TNT_Remark3Parser
(
program
,
expMethod
,
r
,
db
));
tryParser
(
new
TNT_Remark3Parser
(
program
,
expMethod
,
r
,
db
));
else
if
(
ba
::
starts_with
(
program
,
"X-PLOR"
))
else
if
(
ba
::
starts_with
(
program
,
"X-PLOR"
))
tryParser
(
new
XPLOR_Remark3Parser
(
program
,
expMethod
,
r
,
db
));
tryParser
(
new
XPLOR_Remark3Parser
(
program
,
expMethod
,
r
,
db
));
else
if
(
cif
::
VERBOSE
)
else
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Skipping unknown program ("
<<
program
<<
") in REMARK 3"
<<
std
::
endl
;
std
::
cerr
<<
"Skipping unknown program ("
<<
program
<<
") in REMARK 3"
<<
std
::
endl
;
}
}
...
@@ -1420,7 +1421,8 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
...
@@ -1420,7 +1421,8 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
bool
guessProgram
=
scores
.
empty
()
or
scores
.
front
().
score
<
0.9
f
;;
bool
guessProgram
=
scores
.
empty
()
or
scores
.
front
().
score
<
0.9
f
;;
if
(
guessProgram
)
if
(
guessProgram
)
{
{
std
::
cerr
<<
"Unknown or untrusted program in REMARK 3, trying all parsers to see if there is a match"
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Unknown or untrusted program in REMARK 3, trying all parsers to see if there is a match"
<<
std
::
endl
;
tryParser
(
new
BUSTER_TNT_Remark3Parser
(
"BUSTER-TNT"
,
expMethod
,
r
,
db
));
tryParser
(
new
BUSTER_TNT_Remark3Parser
(
"BUSTER-TNT"
,
expMethod
,
r
,
db
));
tryParser
(
new
CNS_Remark3Parser
(
"CNS"
,
expMethod
,
r
,
db
));
tryParser
(
new
CNS_Remark3Parser
(
"CNS"
,
expMethod
,
r
,
db
));
...
@@ -1444,7 +1446,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
...
@@ -1444,7 +1446,7 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
auto
&
best
=
scores
.
front
();
auto
&
best
=
scores
.
front
();
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Choosing "
<<
best
.
parser
->
program
()
<<
" version '"
<<
best
.
parser
->
version
()
<<
"' as refinement program. Score = "
<<
best
.
score
<<
std
::
endl
;
std
::
cerr
<<
"Choosing "
<<
best
.
parser
->
program
()
<<
" version '"
<<
best
.
parser
->
version
()
<<
"' as refinement program. Score = "
<<
best
.
score
<<
std
::
endl
;
auto
&
software
=
db
[
"software"
];
auto
&
software
=
db
[
"software"
];
...
...
src/Secondary.cpp
View file @
aec60829
...
@@ -1240,7 +1240,7 @@ void DSSPImpl::calculateSecondaryStructure()
...
@@ -1240,7 +1240,7 @@ void DSSPImpl::calculateSecondaryStructure()
auto
r1
=
findRes
(
asym1
,
seq1
);
auto
r1
=
findRes
(
asym1
,
seq1
);
if
(
r1
==
mResidues
.
end
())
if
(
r1
==
mResidues
.
end
())
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Missing (incomplete?) residue for SS bond when trying to find "
<<
asym1
<<
'/'
<<
seq1
<<
std
::
endl
;
std
::
cerr
<<
"Missing (incomplete?) residue for SS bond when trying to find "
<<
asym1
<<
'/'
<<
seq1
<<
std
::
endl
;
continue
;
continue
;
// throw std::runtime_error("Invalid file, missing residue for SS bond");
// throw std::runtime_error("Invalid file, missing residue for SS bond");
...
@@ -1249,7 +1249,7 @@ void DSSPImpl::calculateSecondaryStructure()
...
@@ -1249,7 +1249,7 @@ void DSSPImpl::calculateSecondaryStructure()
auto
r2
=
findRes
(
asym2
,
seq2
);
auto
r2
=
findRes
(
asym2
,
seq2
);
if
(
r2
==
mResidues
.
end
())
if
(
r2
==
mResidues
.
end
())
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Missing (incomplete?) residue for SS bond when trying to find "
<<
asym2
<<
'/'
<<
seq2
<<
std
::
endl
;
std
::
cerr
<<
"Missing (incomplete?) residue for SS bond when trying to find "
<<
asym2
<<
'/'
<<
seq2
<<
std
::
endl
;
continue
;
continue
;
// throw std::runtime_error("Invalid file, missing residue for SS bond");
// throw std::runtime_error("Invalid file, missing residue for SS bond");
...
@@ -1300,7 +1300,7 @@ void DSSPImpl::calculateSecondaryStructure()
...
@@ -1300,7 +1300,7 @@ void DSSPImpl::calculateSecondaryStructure()
{
{
if
(
a
==
b
)
if
(
a
==
b
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"In the SS bonds list, the residue "
<<
a
->
mM
<<
" is bonded to itself"
<<
std
::
endl
;
std
::
cerr
<<
"In the SS bonds list, the residue "
<<
a
->
mM
<<
" is bonded to itself"
<<
std
::
endl
;
continue
;
continue
;
}
}
...
@@ -1483,7 +1483,7 @@ SecondaryStructureType DSSP::operator()(const std::string &inAsymID, int inSeqID
...
@@ -1483,7 +1483,7 @@ SecondaryStructureType DSSP::operator()(const std::string &inAsymID, int inSeqID
{
return
r
.
mM
.
asymID
()
==
inAsymID
and
r
.
mM
.
seqID
()
==
inSeqID
;
});
{
return
r
.
mM
.
asymID
()
==
inAsymID
and
r
.
mM
.
seqID
()
==
inSeqID
;
});
if
(
i
!=
mImpl
->
mResidues
.
end
())
if
(
i
!=
mImpl
->
mResidues
.
end
())
result
=
i
->
mSecondaryStructure
;
result
=
i
->
mSecondaryStructure
;
else
if
(
cif
::
VERBOSE
)
else
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Could not find secondary structure for "
<<
inAsymID
<<
':'
<<
inSeqID
<<
std
::
endl
;
std
::
cerr
<<
"Could not find secondary structure for "
<<
inAsymID
<<
':'
<<
inSeqID
<<
std
::
endl
;
return
result
;
return
result
;
}
}
...
@@ -1501,7 +1501,7 @@ double DSSP::accessibility(const std::string &inAsymID, int inSeqID) const
...
@@ -1501,7 +1501,7 @@ double DSSP::accessibility(const std::string &inAsymID, int inSeqID) const
{
return
r
.
mM
.
asymID
()
==
inAsymID
and
r
.
mM
.
seqID
()
==
inSeqID
;
});
{
return
r
.
mM
.
asymID
()
==
inAsymID
and
r
.
mM
.
seqID
()
==
inSeqID
;
});
if
(
i
!=
mImpl
->
mResidues
.
end
())
if
(
i
!=
mImpl
->
mResidues
.
end
())
result
=
i
->
mSecondaryStructure
;
result
=
i
->
mSecondaryStructure
;
else
if
(
cif
::
VERBOSE
)
else
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Could not find secondary structure for "
<<
inAsymID
<<
':'
<<
inSeqID
<<
std
::
endl
;
std
::
cerr
<<
"Could not find secondary structure for "
<<
inAsymID
<<
':'
<<
inSeqID
<<
std
::
endl
;
return
result
;
return
result
;
}
}
...
@@ -1526,7 +1526,7 @@ bool DSSP::isAlphaHelixEndBeforeStart(const std::string &inAsymID, int inSeqID)
...
@@ -1526,7 +1526,7 @@ bool DSSP::isAlphaHelixEndBeforeStart(const std::string &inAsymID, int inSeqID)
if
(
i
!=
mImpl
->
mResidues
.
end
()
and
i
+
1
!=
mImpl
->
mResidues
.
end
())
if
(
i
!=
mImpl
->
mResidues
.
end
()
and
i
+
1
!=
mImpl
->
mResidues
.
end
())
result
=
i
->
GetHelixFlag
(
HelixType
::
rh_alpha
)
==
Helix
::
End
and
(
i
+
1
)
->
GetHelixFlag
(
HelixType
::
rh_alpha
)
==
Helix
::
Start
;
result
=
i
->
GetHelixFlag
(
HelixType
::
rh_alpha
)
==
Helix
::
End
and
(
i
+
1
)
->
GetHelixFlag
(
HelixType
::
rh_alpha
)
==
Helix
::
Start
;
else
if
(
cif
::
VERBOSE
)
else
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Could not find secondary structure for "
<<
inAsymID
<<
':'
<<
inSeqID
<<
std
::
endl
;
std
::
cerr
<<
"Could not find secondary structure for "
<<
inAsymID
<<
':'
<<
inSeqID
<<
std
::
endl
;
return
result
;
return
result
;
...
...
src/Structure.cpp
View file @
aec60829
...
@@ -140,14 +140,14 @@ void FileImpl::load(const std::filesystem::path &path)
...
@@ -140,14 +140,14 @@ void FileImpl::load(const std::filesystem::path &path)
{
{
try
try
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"unrecognized file extension, trying cif"
<<
std
::
endl
;
std
::
cerr
<<
"unrecognized file extension, trying cif"
<<
std
::
endl
;
mData
.
load
(
in
);
mData
.
load
(
in
);
}
}
catch
(
const
cif
::
CifParserError
&
e
)
catch
(
const
cif
::
CifParserError
&
e
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Not cif, trying plain old PDB"
<<
std
::
endl
;
std
::
cerr
<<
"Not cif, trying plain old PDB"
<<
std
::
endl
;
// pffft...
// pffft...
...
@@ -169,7 +169,8 @@ void FileImpl::load(const std::filesystem::path &path)
...
@@ -169,7 +169,8 @@ void FileImpl::load(const std::filesystem::path &path)
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
"Error trying to load file "
<<
path
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Error trying to load file "
<<
path
<<
std
::
endl
;
throw
;
throw
;
}
}
...
@@ -317,7 +318,7 @@ const Compound &Atom::AtomImpl::comp() const
...
@@ -317,7 +318,7 @@ const Compound &Atom::AtomImpl::comp() const
mCompound
=
CompoundFactory
::
instance
().
create
(
compID
);
mCompound
=
CompoundFactory
::
instance
().
create
(
compID
);
if
(
cif
::
VERBOSE
and
mCompound
==
nullptr
)
if
(
cif
::
VERBOSE
>
0
and
mCompound
==
nullptr
)
std
::
cerr
<<
"Compound not found: '"
<<
compID
<<
'\''
<<
std
::
endl
;
std
::
cerr
<<
"Compound not found: '"
<<
compID
<<
'\''
<<
std
::
endl
;
}
}
...
@@ -623,7 +624,7 @@ AtomView Residue::unique_atoms() const
...
@@ -623,7 +624,7 @@ AtomView Residue::unique_atoms() const
firstAlt
=
alt
;
firstAlt
=
alt
;
else
if
(
alt
!=
firstAlt
)
else
if
(
alt
!=
firstAlt
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"skipping alternate atom "
<<
atom
<<
std
::
endl
;
std
::
cerr
<<
"skipping alternate atom "
<<
atom
<<
std
::
endl
;
continue
;
continue
;
}
}
...
@@ -829,7 +830,7 @@ float Monomer::phi() const
...
@@ -829,7 +830,7 @@ float Monomer::phi() const
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
}
}
...
@@ -851,7 +852,7 @@ float Monomer::psi() const
...
@@ -851,7 +852,7 @@ float Monomer::psi() const
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
}
}
...
@@ -875,7 +876,7 @@ float Monomer::alpha() const
...
@@ -875,7 +876,7 @@ float Monomer::alpha() const
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
std
::
cerr
<<
ex
.
what
()
<<
std
::
endl
;
}
}
...
@@ -903,7 +904,7 @@ float Monomer::kappa() const
...
@@ -903,7 +904,7 @@ float Monomer::kappa() const
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"When trying to calculate kappa for "
<<
asymID
()
<<
':'
<<
seqID
()
<<
": "
std
::
cerr
<<
"When trying to calculate kappa for "
<<
asymID
()
<<
':'
<<
seqID
()
<<
": "
<<
ex
.
what
()
<<
std
::
endl
;
<<
ex
.
what
()
<<
std
::
endl
;
}
}
...
@@ -926,7 +927,7 @@ float Monomer::tco() const
...
@@ -926,7 +927,7 @@ float Monomer::tco() const
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"When trying to calculate tco for "
<<
asymID
()
<<
':'
<<
seqID
()
<<
": "
std
::
cerr
<<
"When trying to calculate tco for "
<<
asymID
()
<<
':'
<<
seqID
()
<<
": "
<<
ex
.
what
()
<<
std
::
endl
;
<<
ex
.
what
()
<<
std
::
endl
;
}
}
...
@@ -945,7 +946,7 @@ float Monomer::omega() const
...
@@ -945,7 +946,7 @@ float Monomer::omega() const
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"When trying to calculate omega for "
<<
asymID
()
<<
':'
<<
seqID
()
<<
": "
std
::
cerr
<<
"When trying to calculate omega for "
<<
asymID
()
<<
':'
<<
seqID
()
<<
": "
<<
ex
.
what
()
<<
std
::
endl
;
<<
ex
.
what
()
<<
std
::
endl
;
}
}
...
@@ -1016,7 +1017,7 @@ float Monomer::chi(size_t nr) const
...
@@ -1016,7 +1017,7 @@ float Monomer::chi(size_t nr) const
}
}
catch
(
const
std
::
exception
&
e
)
catch
(
const
std
::
exception
&
e
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
e
.
what
()
<<
std
::
endl
;
std
::
cerr
<<
e
.
what
()
<<
std
::
endl
;
result
=
0
;
result
=
0
;
}
}
...
@@ -1182,7 +1183,7 @@ Polymer::Polymer(const Structure &s, const std::string &entityID, const std::str
...
@@ -1182,7 +1183,7 @@ Polymer::Polymer(const Structure &s, const std::string &entityID, const std::str
ix
[
seqID
]
=
index
;
ix
[
seqID
]
=
index
;
emplace_back
(
*
this
,
index
,
seqID
,
authSeqID
,
compoundID
);
emplace_back
(
*
this
,
index
,
seqID
,
authSeqID
,
compoundID
);
}
}
else
if
(
cif
::
VERBOSE
)
else
if
(
cif
::
VERBOSE
>
0
)
{
{
Monomer
m
{
*
this
,
index
,
seqID
,
authSeqID
,
compoundID
};
Monomer
m
{
*
this
,
index
,
seqID
,
authSeqID
,
compoundID
};
std
::
cerr
<<
"Dropping alternate residue "
<<
m
<<
std
::
endl
;
std
::
cerr
<<
"Dropping alternate residue "
<<
m
<<
std
::
endl
;
...
@@ -1327,7 +1328,7 @@ Structure::Structure(File &f, size_t modelNr, StructureOpenOptions options)
...
@@ -1327,7 +1328,7 @@ Structure::Structure(File &f, size_t modelNr, StructureOpenOptions options)
cif
::
tie
(
model_nr
)
=
atomCat
.
front
().
get
(
"pdbx_PDB_model_num"
);
cif
::
tie
(
model_nr
)
=
atomCat
.
front
().
get
(
"pdbx_PDB_model_num"
);
if
(
model_nr
and
*
model_nr
!=
mModelNr
)
if
(
model_nr
and
*
model_nr
!=
mModelNr
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"No atoms loaded for model 1, trying model "
<<
*
model_nr
<<
std
::
endl
;
std
::
cerr
<<
"No atoms loaded for model 1, trying model "
<<
*
model_nr
<<
std
::
endl
;
mModelNr
=
*
model_nr
;
mModelNr
=
*
model_nr
;
loadAtomsForModel
(
options
);
loadAtomsForModel
(
options
);
...
@@ -1335,7 +1336,10 @@ Structure::Structure(File &f, size_t modelNr, StructureOpenOptions options)
...
@@ -1335,7 +1336,10 @@ Structure::Structure(File &f, size_t modelNr, StructureOpenOptions options)
}
}
if
(
mAtoms
.
empty
())
if
(
mAtoms
.
empty
())
std
::
cerr
<<
"Warning: no atoms loaded"
<<
std
::
endl
;
{
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Warning: no atoms loaded"
<<
std
::
endl
;
}
else
else
loadData
();
loadData
();
}
}
...
@@ -1443,7 +1447,7 @@ void Structure::loadData()
...
@@ -1443,7 +1447,7 @@ void Structure::loadData()
if
(
ri
==
resMap
.
end
())
if
(
ri
==
resMap
.
end
())
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Missing residue for atom "
<<
atom
<<
std
::
endl
;
std
::
cerr
<<
"Missing residue for atom "
<<
atom
<<
std
::
endl
;
assert
(
false
);
assert
(
false
);
...
@@ -2006,7 +2010,8 @@ void Structure::changeResidue(Residue &res, const std::string &newCompound,
...
@@ -2006,7 +2010,8 @@ void Structure::changeResidue(Residue &res, const std::string &newCompound,
{
return
a
.
labelAtomID
()
==
a1
;
});
{
return
a
.
labelAtomID
()
==
a1
;
});
if
(
i
==
atoms
.
end
())
if
(
i
==
atoms
.
end
())
{
{
std
::
cerr
<<
"Missing atom for atom ID "
<<
a1
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"Missing atom for atom ID "
<<
a1
<<
std
::
endl
;
continue
;
continue
;
}
}
...
...
src/TlsParser.cpp
View file @
aec60829
...
@@ -248,7 +248,7 @@ struct TLSSelectionNot : public TLSSelection
...
@@ -248,7 +248,7 @@ struct TLSSelectionNot : public TLSSelection
for
(
auto
&
r
:
residues
)
for
(
auto
&
r
:
residues
)
r
.
selected
=
not
r
.
selected
;
r
.
selected
=
not
r
.
selected
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"NOT"
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"NOT"
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -267,7 +267,7 @@ struct TLSSelectionAll : public TLSSelection
...
@@ -267,7 +267,7 @@ struct TLSSelectionAll : public TLSSelection
for
(
auto
&
r
:
residues
)
for
(
auto
&
r
:
residues
)
r
.
selected
=
true
;
r
.
selected
=
true
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"ALL"
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"ALL"
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -287,7 +287,7 @@ struct TLSSelectionChain : public TLSSelectionAll
...
@@ -287,7 +287,7 @@ struct TLSSelectionChain : public TLSSelectionAll
for
(
auto
&
r
:
residues
)
for
(
auto
&
r
:
residues
)
r
.
selected
=
allChains
or
r
.
chainID
==
m_chain
;
r
.
selected
=
allChains
or
r
.
chainID
==
m_chain
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"CHAIN "
<<
m_chain
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"CHAIN "
<<
m_chain
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -307,7 +307,7 @@ struct TLSSelectionResID : public TLSSelectionAll
...
@@ -307,7 +307,7 @@ struct TLSSelectionResID : public TLSSelectionAll
for
(
auto
&
r
:
residues
)
for
(
auto
&
r
:
residues
)
r
.
selected
=
r
.
seqNr
==
m_seq_nr
and
r
.
iCode
==
m_icode
;
r
.
selected
=
r
.
seqNr
==
m_seq_nr
and
r
.
iCode
==
m_icode
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"ResID "
<<
m_seq_nr
<<
(
m_icode
?
std
::
string
{
m_icode
}
:
""
)
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"ResID "
<<
m_seq_nr
<<
(
m_icode
?
std
::
string
{
m_icode
}
:
""
)
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -331,7 +331,7 @@ struct TLSSelectionRangeSeq : public TLSSelectionAll
...
@@ -331,7 +331,7 @@ struct TLSSelectionRangeSeq : public TLSSelectionAll
(
r
.
seqNr
<=
m_last
or
m_last
==
kResidueNrWildcard
));
(
r
.
seqNr
<=
m_last
or
m_last
==
kResidueNrWildcard
));
}
}
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Range "
<<
m_first
<<
':'
<<
m_last
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Range "
<<
m_first
<<
':'
<<
m_last
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -374,7 +374,7 @@ struct TLSSelectionRangeID : public TLSSelectionAll
...
@@ -374,7 +374,7 @@ struct TLSSelectionRangeID : public TLSSelectionAll
}
}
}
}
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Through "
<<
m_first
<<
':'
<<
m_last
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Through "
<<
m_first
<<
':'
<<
m_last
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -407,7 +407,7 @@ struct TLSSelectionUnion : public TLSSelection
...
@@ -407,7 +407,7 @@ struct TLSSelectionUnion : public TLSSelection
for
(
auto
ai
=
a
.
begin
(),
bi
=
b
.
begin
(),
ri
=
residues
.
begin
();
ri
!=
residues
.
end
();
++
ai
,
++
bi
,
++
ri
)
for
(
auto
ai
=
a
.
begin
(),
bi
=
b
.
begin
(),
ri
=
residues
.
begin
();
ri
!=
residues
.
end
();
++
ai
,
++
bi
,
++
ri
)
ri
->
selected
=
ai
->
selected
or
bi
->
selected
;
ri
->
selected
=
ai
->
selected
or
bi
->
selected
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Union"
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Union"
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -440,7 +440,7 @@ struct TLSSelectionIntersection : public TLSSelection
...
@@ -440,7 +440,7 @@ struct TLSSelectionIntersection : public TLSSelection
for
(
auto
ai
=
a
.
begin
(),
bi
=
b
.
begin
(),
ri
=
residues
.
begin
();
ri
!=
residues
.
end
();
++
ai
,
++
bi
,
++
ri
)
for
(
auto
ai
=
a
.
begin
(),
bi
=
b
.
begin
(),
ri
=
residues
.
begin
();
ri
!=
residues
.
end
();
++
ai
,
++
bi
,
++
ri
)
ri
->
selected
=
ai
->
selected
and
bi
->
selected
;
ri
->
selected
=
ai
->
selected
and
bi
->
selected
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Intersection"
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Intersection"
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -462,7 +462,7 @@ struct TLSSelectionByName : public TLSSelectionAll
...
@@ -462,7 +462,7 @@ struct TLSSelectionByName : public TLSSelectionAll
for
(
auto
&
r
:
residues
)
for
(
auto
&
r
:
residues
)
r
.
selected
=
r
.
name
==
m_name
;
r
.
selected
=
r
.
name
==
m_name
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Name "
<<
m_name
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Name "
<<
m_name
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -488,7 +488,7 @@ struct TLSSelectionByElement : public TLSSelectionAll
...
@@ -488,7 +488,7 @@ struct TLSSelectionByElement : public TLSSelectionAll
for
(
auto
&
r
:
residues
)
for
(
auto
&
r
:
residues
)
r
.
selected
=
iequals
(
r
.
name
,
m_element
);
r
.
selected
=
iequals
(
r
.
name
,
m_element
);
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
{
{
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Element "
<<
m_element
<<
std
::
endl
;
std
::
cout
<<
std
::
string
(
indentLevel
*
2
,
' '
)
<<
"Element "
<<
m_element
<<
std
::
endl
;
DumpSelection
(
residues
,
indentLevel
);
DumpSelection
(
residues
,
indentLevel
);
...
@@ -890,7 +890,7 @@ TLSSelectionPtr TLSSelectionParserImplPhenix::Parse()
...
@@ -890,7 +890,7 @@ TLSSelectionPtr TLSSelectionParserImplPhenix::Parse()
Match
(
pt_EOLN
);
Match
(
pt_EOLN
);
if
(
extraParenthesis
)
if
(
extraParenthesis
and
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"WARNING: too many closing parenthesis in TLS selection statement"
<<
std
::
endl
;
std
::
cerr
<<
"WARNING: too many closing parenthesis in TLS selection statement"
<<
std
::
endl
;
return
result
;
return
result
;
...
@@ -931,7 +931,7 @@ TLSSelectionPtr TLSSelectionParserImplPhenix::ParseFactor()
...
@@ -931,7 +931,7 @@ TLSSelectionPtr TLSSelectionParserImplPhenix::ParseFactor()
case
'('
:
case
'('
:
Match
(
'('
);
Match
(
'('
);
result
=
ParseAtomSelection
();
result
=
ParseAtomSelection
();
if
(
m_lookahead
==
pt_EOLN
)
if
(
m_lookahead
==
pt_EOLN
and
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"WARNING: missing closing parenthesis in TLS selection statement"
<<
std
::
endl
;
std
::
cerr
<<
"WARNING: missing closing parenthesis in TLS selection statement"
<<
std
::
endl
;
else
else
Match
(
')'
);
Match
(
')'
);
...
@@ -1033,7 +1033,7 @@ TLSSelectionPtr TLSSelectionParserImplPhenix::ParseFactor()
...
@@ -1033,7 +1033,7 @@ TLSSelectionPtr TLSSelectionParserImplPhenix::ParseFactor()
result
.
reset
(
new
TLSSelectionRangeID
(
from
,
to
,
icode_from
,
icode_to
));
result
.
reset
(
new
TLSSelectionRangeID
(
from
,
to
,
icode_from
,
icode_to
));
else
else
{
{
if
(
cif
::
VERBOSE
and
(
icode_from
or
icode_to
))
if
(
cif
::
VERBOSE
>
0
and
(
icode_from
or
icode_to
))
std
::
cerr
<<
"Warning, ignoring insertion codes"
<<
std
::
endl
;
std
::
cerr
<<
"Warning, ignoring insertion codes"
<<
std
::
endl
;
result
.
reset
(
new
TLSSelectionRangeSeq
(
from
,
to
));
result
.
reset
(
new
TLSSelectionRangeSeq
(
from
,
to
));
...
@@ -1231,7 +1231,8 @@ TLSSelectionPtr TLSSelectionParserImplBuster::ParseGroup()
...
@@ -1231,7 +1231,8 @@ TLSSelectionPtr TLSSelectionParserImplBuster::ParseGroup()
std
::
tie
(
chain2
,
seqNr2
)
=
ParseAtom
();
std
::
tie
(
chain2
,
seqNr2
)
=
ParseAtom
();
if
(
chain1
!=
chain2
)
if
(
chain1
!=
chain2
)
{
{
std
::
cerr
<<
"Warning, ranges over multiple chains detected"
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Warning, ranges over multiple chains detected"
<<
std
::
endl
;
TLSSelectionPtr
sc1
(
new
TLSSelectionChain
(
chain1
));
TLSSelectionPtr
sc1
(
new
TLSSelectionChain
(
chain1
));
TLSSelectionPtr
sr1
(
new
TLSSelectionRangeSeq
(
seqNr1
,
kResidueNrWildcard
));
TLSSelectionPtr
sr1
(
new
TLSSelectionRangeSeq
(
seqNr1
,
kResidueNrWildcard
));
...
@@ -1289,7 +1290,7 @@ std::tuple<std::string,int> TLSSelectionParserImplBuster::ParseAtom()
...
@@ -1289,7 +1290,7 @@ std::tuple<std::string,int> TLSSelectionParserImplBuster::ParseAtom()
Match
(
':'
);
Match
(
':'
);
std
::
string
atom
=
m_value_s
;
std
::
string
atom
=
m_value_s
;
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Warning: ignoring atom ID '"
<<
atom
<<
"' in TLS selection"
<<
std
::
endl
;
std
::
cerr
<<
"Warning: ignoring atom ID '"
<<
atom
<<
"' in TLS selection"
<<
std
::
endl
;
Match
(
bt_IDENT
);
Match
(
bt_IDENT
);
...
@@ -1810,7 +1811,8 @@ class TLSSelectionParser
...
@@ -1810,7 +1811,8 @@ class TLSSelectionParser
}
}
catch
(
const
std
::
exception
&
ex
)
catch
(
const
std
::
exception
&
ex
)
{
{
std
::
cerr
<<
"ParseError: "
<<
ex
.
what
()
<<
std
::
endl
;
if
(
cif
::
VERBOSE
>=
0
)
std
::
cerr
<<
"ParseError: "
<<
ex
.
what
()
<<
std
::
endl
;
}
}
return
result
;
return
result
;
...
@@ -1834,14 +1836,14 @@ TLSSelectionPtr ParseSelectionDetails(const std::string& program, const std::str
...
@@ -1834,14 +1836,14 @@ TLSSelectionPtr ParseSelectionDetails(const std::string& program, const std::str
if
(
not
result
)
if
(
not
result
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Falling back to old BUSTER"
<<
std
::
endl
;
std
::
cerr
<<
"Falling back to old BUSTER"
<<
std
::
endl
;
result
=
busterOld
.
Parse
(
selection
);
result
=
busterOld
.
Parse
(
selection
);
}
}
if
(
not
result
)
if
(
not
result
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Falling back to PHENIX"
<<
std
::
endl
;
std
::
cerr
<<
"Falling back to PHENIX"
<<
std
::
endl
;
result
=
phenix
.
Parse
(
selection
);
result
=
phenix
.
Parse
(
selection
);
}
}
...
@@ -1852,35 +1854,35 @@ TLSSelectionPtr ParseSelectionDetails(const std::string& program, const std::str
...
@@ -1852,35 +1854,35 @@ TLSSelectionPtr ParseSelectionDetails(const std::string& program, const std::str
if
(
not
result
)
if
(
not
result
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Falling back to BUSTER"
<<
std
::
endl
;
std
::
cerr
<<
"Falling back to BUSTER"
<<
std
::
endl
;
result
=
buster
.
Parse
(
selection
);
result
=
buster
.
Parse
(
selection
);
}
}
if
(
not
result
)
if
(
not
result
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Falling back to old BUSTER"
<<
std
::
endl
;
std
::
cerr
<<
"Falling back to old BUSTER"
<<
std
::
endl
;
result
=
busterOld
.
Parse
(
selection
);
result
=
busterOld
.
Parse
(
selection
);
}
}
}
}
else
else
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"No known program specified, trying PHENIX"
<<
std
::
endl
;
std
::
cerr
<<
"No known program specified, trying PHENIX"
<<
std
::
endl
;
result
=
phenix
.
Parse
(
selection
);
result
=
phenix
.
Parse
(
selection
);
if
(
not
result
)
if
(
not
result
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Falling back to BUSTER"
<<
std
::
endl
;
std
::
cerr
<<
"Falling back to BUSTER"
<<
std
::
endl
;
result
=
buster
.
Parse
(
selection
);
result
=
buster
.
Parse
(
selection
);
}
}
if
(
not
result
)
if
(
not
result
)
{
{
if
(
cif
::
VERBOSE
)
if
(
cif
::
VERBOSE
>
0
)
std
::
cerr
<<
"Falling back to old BUSTER"
<<
std
::
endl
;
std
::
cerr
<<
"Falling back to old BUSTER"
<<
std
::
endl
;
result
=
busterOld
.
Parse
(
selection
);
result
=
busterOld
.
Parse
(
selection
);
}
}
...
...
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