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import utils
import os
import unittest
import sys
try:
import numpy
except ImportError:
numpy = None
from io import StringIO
TOPDIR = os.path.abspath(os.path.join(os.path.dirname(__file__), '..'))
utils.set_search_paths(TOPDIR)
import ihm.format
import ihm.dumper
try:
from ihm import _format
except ImportError:
_format = None
class GenericHandler:
"""Capture mmCIF data as a simple list of dicts"""
not_in_file = None
omitted = None
unknown = ihm.unknown
_keys = ('method', 'foo', 'bar', 'baz', 'pdbx_keywords', 'var1',
'var2', 'var3', 'intkey1', 'intkey2', 'floatkey1', 'floatkey2',
'boolkey1')
_int_keys = frozenset(('intkey1', 'intkey2'))
_float_keys = frozenset(('floatkey1', 'floatkey2'))
_bool_keys = frozenset(('boolkey1',))
def __init__(self):
self.data = []
def __call__(self, *args):
d = {}
for k, v in zip(self._keys, args):
if v is not None:
d[k] = v
self.data.append(d)
def end_save_frame(self):
self.data.append('SAVE')
class _TestFinalizeHandler(GenericHandler):
if _format is not None:
_add_c_handler = _format._test_finalize_callback
class StringWriter:
def __init__(self):
self.fh = StringIO()
def _repr(self, val):
return repr(val)
def getvalue(self):
return self.fh.getvalue()
class Tests(unittest.TestCase):
def test_line_writer_wrap(self):
"""Test LineWriter class line wrap"""
writer = StringWriter()
lw = ihm.format._LineWriter(writer, line_len=15)
lw.write("foo")
self.assertEqual(writer.getvalue(), "'foo'")
lw.write("bar")
self.assertEqual(writer.getvalue(), "'foo' 'bar'")
lw.write("baz")
self.assertEqual(writer.getvalue(), "'foo' 'bar'\n'baz'")
def test_line_writer_multiline(self):
"""Test LineWriter class given a multiline string"""
writer = StringWriter()
lw = ihm.format._LineWriter(writer, line_len=15)
lw.write("foo\nbar\nbaz")
self.assertEqual(writer.getvalue(), "\n;foo\nbar\nbaz\n;\n")
def test_line_writer_multiline_nl_term(self):
"""Test LineWriter class given a newline-terminated multiline string"""
writer = StringWriter()
lw = ihm.format._LineWriter(writer, line_len=15)
lw.write("foo\nbar\nbaz\n")
self.assertEqual(writer.getvalue(), "\n;foo\nbar\nbaz\n;\n")
def test_category(self):
"""Test CategoryWriter class"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.category('foo') as loc:
loc.write(bar='baz')
self.assertEqual(fh.getvalue(), "foo.bar baz\n")
def test_category_none(self):
"""Test CategoryWriter class with value=None"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.category('foo') as loc:
loc.write(bar=None)
self.assertEqual(fh.getvalue(), "foo.bar .\n")
def test_category_literal_dot(self):
"""Test CategoryWriter class with literal value=."""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.category('foo') as loc:
loc.write(bar='.')
self.assertEqual(fh.getvalue(), "foo.bar '.'\n")
def test_category_unknown(self):
"""Test CategoryWriter class with value=unknown"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.category('foo') as loc:
loc.write(bar=ihm.unknown)
self.assertEqual(fh.getvalue(), "foo.bar ?\n")
def test_category_literal_question(self):
"""Test CategoryWriter class with literal value=?"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.category('foo') as loc:
loc.write(bar='?')
self.assertEqual(fh.getvalue(), "foo.bar '?'\n")
def test_category_multiline(self):
"""Test CategoryWriter class with multiline value"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.category('foo') as loc:
loc.write(bar='line1\nline2')
self.assertEqual(fh.getvalue(), "foo.bar\n;line1\nline2\n;\n")
def test_empty_loop(self):
"""Test LoopWriter class with no values"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.loop('foo', ["bar", "baz"]):
pass
self.assertEqual(fh.getvalue(), "")
def test_loop(self):
"""Test LoopWriter class"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.loop('foo', ["bar", "baz"]) as loc:
loc.write(bar='x')
loc.write(bar=None, baz='z')
loc.write(baz='y')
loc.write(bar=ihm.unknown, baz='z')
loc.write(bar="?", baz=".")
self.assertEqual(fh.getvalue(), """#
loop_
foo.bar
foo.baz
x .
. z
. y
? z
'?' '.'
#
""")
def test_loop_special_chars(self):
"""Test LoopWriter class with keys containing special characters"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
with writer.loop('foo', ["matrix[1][1]"]) as loc:
loc.write(matrix11='x')
self.assertEqual(fh.getvalue(), """#
loop_
foo.matrix[1][1]
x
#
""")
def test_write_comment(self):
"""Test CifWriter.write_comment()"""
fh = StringIO()
writer = ihm.format.CifWriter(fh)
writer.write_comment('X' * 85)
self.assertEqual(fh.getvalue(), "# " + "X" * 78 + '\n# ' + "X" * 7
+ '\n')
def test_write_comment_unwrapped(self):
"""Test CifWriter.write_comment() with line wrapping disabled"""
fh = StringIO()
try:
ihm.format.CifWriter._set_line_wrap(False)
writer = ihm.format.CifWriter(fh)
writer.write_comment('X' * 85)
finally:
ihm.format.CifWriter._set_line_wrap(True)
self.assertEqual(fh.getvalue(), "# " + "X" * 85 + '\n')
def test_repr(self):
"""Test CifWriter._repr()"""
w = ihm.format.CifWriter(None)
self.assertEqual(w._repr('foo'), 'foo')
self.assertEqual(w._repr('fo"o'), "'fo\"o'")
self.assertEqual(w._repr("fo'o"), '"fo\'o"')
self.assertEqual(w._repr('foo bar'), "'foo bar'")
self.assertEqual(w._repr(42.123456), '42.123')
self.assertEqual(w._repr(0.000123456), '0.000123')
self.assertEqual(w._repr(0.00000123456), '1.23e-06')
self.assertEqual(w._repr(False), 'NO')
self.assertEqual(w._repr(True), 'YES')
# data_ should be quoted to distinguish from data blocks
self.assertEqual(w._repr('data_foo'), "'data_foo'")
self.assertEqual(w._repr('data_'), "'data_'")
# [ is a reserved character and cannot start a nonquoted string
self.assertEqual(w._repr('[foo'), "'[foo'")
# _ indicates an identifier and cannot start a nonquoted string
self.assertEqual(w._repr('_foo'), "'_foo'")
# Empty string must be quoted
self.assertEqual(w._repr(""), "''")
# Reserved words cannot start a nonquoted string
for word in ('save', 'loop', 'stop', 'global'):
self.assertEqual(w._repr('%s_foo' % word), "'%s_foo'" % word)
self.assertEqual(w._repr('%s_' % word), "'%s_'" % word)
# Literal ? must be quoted to distinguish from the unknown value
self.assertEqual(w._repr('?foo'), "?foo")
self.assertEqual(w._repr('?'), "'?'")
# Literal . must be quoted to distinguish from the omitted value
self.assertEqual(w._repr('.foo'), ".foo")
self.assertEqual(w._repr('.'), "'.'")
# Make sure that numpy ints are treated like plain ints,
# not rendered as "np.int32(42)" or similar
if numpy is not None:
self.assertEqual(w._repr(numpy.int32(42)), '42')
self.assertEqual(w._repr(numpy.int64(42)), '42')
def test_reader_base(self):
"""Test Reader base class"""
class _MockHandler:
def __call__(self, a, b):
pass
# Test handler with no _int_keys, _float_keys
r = ihm.format._Reader()
m = _MockHandler()
r.category_handler = {'foo': m}
r._add_category_keys()
self.assertEqual(m._keys, ['a', 'b'])
self.assertEqual(m._int_keys, frozenset())
self.assertEqual(m._float_keys, frozenset())
# Test handler with typos in _int_keys
r = ihm.format._Reader()
m = _MockHandler()
m._int_keys = ['bar']
r.category_handler = {'foo': m}
self.assertRaises(ValueError, r._add_category_keys)
# Test handler with typos in _float_keys
r = ihm.format._Reader()
m = _MockHandler()
m._float_keys = ['bar']
r.category_handler = {'foo': m}
self.assertRaises(ValueError, r._add_category_keys)
def test_handler_annotations(self):
"""Test Reader using Handler annotations"""
class _OKHandler:
def __call__(self, a: int, b: float, c: bool, d):
pass
class _BadHandler:
def __call__(self, a: set, b, c):
pass
# Test that handler _int_keys, _float_keys, _bool_keys are filled in
r = ihm.format._Reader()
m = _OKHandler()
r.category_handler = {'foo': m}
r._add_category_keys()
self.assertEqual(m._keys, ['a', 'b', 'c', 'd'])
self.assertEqual(m._int_keys, frozenset(['a']))
self.assertEqual(m._float_keys, frozenset(['b']))
self.assertEqual(m._bool_keys, frozenset(['c']))
# Check handling of unsupported annotations
r = ihm.format._Reader()
m = _BadHandler()
r.category_handler = {'foo': m}
self.assertRaises(ValueError, r._add_category_keys)
def _check_bad_cif(self, cif, real_file, category_handlers={}):
"""Ensure that the given bad cif results in a parser error"""
if real_file:
with utils.temporary_directory() as tmpdir:
fname = os.path.join(tmpdir, 'test')
with open(fname, 'w') as fh:
fh.write(cif)
with open(fname) as fh:
r = ihm.format.CifReader(fh, category_handlers)
self.assertRaises(ihm.format.CifParserError, r.read_file)
else:
r = ihm.format.CifReader(StringIO(cif), category_handlers)
self.assertRaises(ihm.format.CifParserError, r.read_file)
def test_comments_start_line_skipped(self):
"""Make sure that comments at start of line are skipped"""
for real_file in (True, False):
self._read_cif("# _exptl.method\n# ;foo\n", real_file, {})
def test_comments_mid_line_skipped(self):
"""Make sure that comments part way through line are skipped"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif('_exptl.method #bar baz\nfoo', real_file,
{'_exptl': h})
self.assertEqual(h.data, [{'method': 'foo'}])
def test_missing_semicolon(self):
"""Make sure that missing semicolon is handled in multiline strings"""
for real_file in (True, False):
self._check_bad_cif("_exptl.method\n;foo\n", real_file)
def test_missing_single_quote(self):
"""Make sure that missing single quote is handled"""
for real_file in (True, False):
self._check_bad_cif("_exptl.method 'foo\n", real_file)
self._check_bad_cif("_exptl.method\n'foo'bar\n", real_file)
self._check_bad_cif("loop_\n_exptl.method\n'foo\n", real_file)
def test_missing_double_quote(self):
"""Make sure that missing double quote is handled"""
for real_file in (True, False):
self._check_bad_cif('_exptl.method "foo\n', real_file)
self._check_bad_cif('_exptl.method "foo"bar\n', real_file)
self._check_bad_cif('loop_\n_exptl.method\n"foo\n', real_file)
def test_nested_loop(self):
"""Loop constructs cannot be nested"""
for real_file in (True, False):
self._check_bad_cif('loop_ loop_\n', real_file)
def test_malformed_key(self):
"""Keys must be of the form _abc.xyz"""
for real_file in (True, False):
self._check_bad_cif('_category\n', real_file)
self._check_bad_cif('loop_\n_atom_site\n', real_file)
def test_missing_value(self):
"""Key without a value should be an error"""
for real_file in (True, False):
h = GenericHandler()
# Checks aren't done unless we have a handler for the category
self._check_bad_cif('_exptl.method\n', real_file, {'_exptl': h})
def test_loop_mixed_categories(self):
"""Test bad mmCIF loop with a mix of categories"""
for real_file in (True, False):
h = GenericHandler()
self._check_bad_cif('loop_\n_atom_site.id\n_foo.bar\n',
real_file, {'_atom_site': h})
self._check_bad_cif('loop_\n_foo.bar\n_atom_site.id\n',
real_file, {'_foo': h})
def _read_cif(self, cif, real_file, category_handlers,
unknown_category_handler=None,
unknown_keyword_handler=None):
if real_file:
with utils.temporary_directory() as tmpdir:
fname = os.path.join(tmpdir, 'test')
with open(fname, 'w') as fh:
fh.write(cif)
with open(fname) as fh:
r = ihm.format.CifReader(fh, category_handlers,
unknown_category_handler,
unknown_keyword_handler)
r.read_file()
else:
r = ihm.format.CifReader(StringIO(cif), category_handlers,
unknown_category_handler,
unknown_keyword_handler)
r.read_file()
def test_category_case_insensitive(self):
"""Categories and keywords should be case insensitive"""
for real_file in (True, False):
for cat in ('_exptl.method', '_Exptl.METHod'):
h = GenericHandler()
self._read_cif(cat + ' foo', real_file, {'_exptl': h})
self.assertEqual(h.data, [{'method': 'foo'}])
def test_duplicated_key(self):
"""If a key is duplicated, we take the final value"""
cif = "_exptl.method foo\n_exptl.method bar\n"
for real_file in (True, False):
h = GenericHandler()
self._read_cif(cif, real_file, {'_exptl': h})
self.assertEqual(h.data, [{'method': 'bar'}])
def test_duplicated_key_omitted(self):
"""If a key is duplicated, we take the final (omitted) value"""
cif = "_exptl.method foo\n_exptl.method .\n"
for real_file in (True, False):
h = GenericHandler()
h.omitted = 'OMIT'
self._read_cif(cif, real_file, {'_exptl': h})
self.assertEqual(h.data, [{'method': 'OMIT'}])
def test_duplicated_key_unknown(self):
"""If a key is duplicated, we take the final (unknown) value"""
cif = "_exptl.method foo\n_exptl.method ?\n"
for real_file in (True, False):
h = GenericHandler()
self._read_cif(cif, real_file, {'_exptl': h})
self.assertEqual(h.data, [{'method': ihm.unknown}])
def test_save_frames(self):
"""Category handlers should be called for each save frame"""
cif = """
save_foo
_exptl.method foo
save_
save_bar
_exptl.method bar
save_
"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif(cif, real_file, {'_exptl': h})
self.assertEqual(h.data, [{'method': 'foo'}, 'SAVE',
{'method': 'bar'}, 'SAVE'])
def test_omitted_ignored(self):
"""CIF omitted value ('.') should be ignored"""
for real_file in (True, False):
h = GenericHandler()
# Omitted value is a literal . - anything else (quoted, or
# a longer string) should be reported as a string
self._read_cif("_foo.bar .1\n_foo.baz .\n"
"_foo.var1 '.'\n_foo.var2 \".\"\n",
real_file, {'_foo': h})
self.assertEqual(h.data, [{'bar': '.1', 'var1': '.', 'var2': '.'}])
h = GenericHandler()
self._read_cif("loop_\n_foo.bar\n_foo.baz\n_foo.var1\n_foo.var2\n"
".1 . '.' \".\"\n", real_file, {'_foo': h})
self.assertEqual(h.data, [{'bar': '.1', 'var1': '.', 'var2': '.'}])
def test_omitted_explicit(self):
"""Check explicit handling of CIF omitted value ('.')"""
for real_file in (True, False):
h = GenericHandler()
h.omitted = 'OMIT'
self._read_cif("_foo.bar .1\n_foo.baz .\n"
"_foo.var1 '.'\n_foo.var2 \".\"\n",
real_file, {'_foo': h})
self.assertEqual(h.data, [{'baz': 'OMIT', 'bar': '.1',
'var1': '.', 'var2': '.'}])
h = GenericHandler()
h.omitted = 'OMIT'
self._read_cif("loop_\n_foo.bar\n_foo.baz\n_foo.var1\n_foo.var2\n"
".1 . '.' \".\"\n", real_file, {'_foo': h})
self.assertEqual(h.data, [{'baz': 'OMIT', 'bar': '.1',
'var1': '.', 'var2': '.'}])
def test_not_in_file_explicit(self):
"""Check explicit handling of keywords not in the file"""
for real_file in (True, False):
h = GenericHandler()
h.not_in_file = 'NOT'
self._read_cif("_foo.bar .1\n_foo.baz x\n", real_file, {'_foo': h})
self.assertEqual(
h.data,
[{'var1': 'NOT', 'var3': 'NOT', 'var2': 'NOT',
'pdbx_keywords': 'NOT', 'bar': '.1', 'foo': 'NOT',
'method': 'NOT', 'baz': 'x',
'intkey1': 'NOT', 'intkey2': 'NOT',
'floatkey1': 'NOT', 'floatkey2': 'NOT',
'boolkey1': 'NOT'}])
h = GenericHandler()
h.not_in_file = 'NOT'
self._read_cif("loop_\n_foo.bar\n_foo.baz\n.1 x\n", real_file,
{'_foo': h})
self.assertEqual(
h.data,
[{'var1': 'NOT', 'var3': 'NOT', 'var2': 'NOT',
'pdbx_keywords': 'NOT', 'bar': '.1', 'foo': 'NOT',
'method': 'NOT', 'baz': 'x',
'intkey1': 'NOT', 'intkey2': 'NOT',
'floatkey1': 'NOT', 'floatkey2': 'NOT', 'boolkey1': 'NOT'}])
def test_loop_linebreak(self):
"""Make sure that linebreaks are ignored in loop data"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif("loop_\n_foo.bar\n_foo.baz\n1\n2\n", real_file,
{'_foo': h})
self.assertEqual(h.data, [{'bar': '1', 'baz': '2'}])
def test_keyword_free(self):
"""Make sure keyword data is cleaned up"""
for real_file in (True, False):
h = GenericHandler()
# The unterminated single quote will cause an exception so
# the _exptl category is never handled, so the C parser relies
# on ihm_keyword_free to free the memory
self._check_bad_cif("_exptl.method foo\n'", real_file,
{'_exptl': h})
def test_unknown(self):
"""CIF unknown value ('?') should be reported as-is"""
for real_file in (True, False):
h = GenericHandler()
# Unknown value is a literal ? - anything else (quoted, or
# a longer string) should be reported as a string
self._read_cif("_foo.bar ?1\n_foo.baz ?\n"
"_foo.var1 '?'\n_foo.var2 \"?\"\n",
real_file, {'_foo': h})
self.assertEqual(h.data, [{'bar': '?1', 'baz': ihm.unknown,
'var1': '?', 'var2': '?'}])
h = GenericHandler()
self._read_cif("loop_\n_foo.bar\n_foo.baz\n_foo.var1\n_foo.var2\n"
"?1 ? '?' \"?\"\n", real_file,
{'_foo': h})
self.assertEqual(h.data, [{'bar': '?1', 'baz': ihm.unknown,
'var1': '?', 'var2': '?'}])
def test_unknown_explicit(self):
"""Check explicit handling of CIF unknown value"""
for real_file in (True, False):
h = GenericHandler()
h.unknown = 'UNK'
self._read_cif("_foo.bar ?1\n_foo.baz ?\n"
"_foo.var1 '?'\n_foo.var2 \"?\"\n",
real_file, {'_foo': h})
self.assertEqual(h.data, [{'bar': '?1', 'baz': 'UNK',
'var1': '?', 'var2': '?'}])
h = GenericHandler()
h.unknown = 'UNK'
self._read_cif("loop_\n_foo.bar\n_foo.baz\n_foo.var1\n_foo.var2\n"
"?1 ? '?' \"?\"\n", real_file,
{'_foo': h})
self.assertEqual(h.data, [{'bar': '?1', 'baz': 'UNK',
'var1': '?', 'var2': '?'}])
def test_multiline(self):
"""Check that multiline strings are handled correctly"""
for real_file in (True, False):
self._check_bad_cif("_struct_keywords.pdbx_keywords\n"
";COMPLEX \n(HYDROLASE/PEPTIDE)\n", real_file)
# multiline in category
h = GenericHandler()
self._read_cif("_struct_keywords.pdbx_keywords\n"
";COMPLEX \n(HYDROLASE/PEPTIDE)\n;",
real_file, {'_struct_keywords': h})
self.assertEqual(
h.data, [{'pdbx_keywords': 'COMPLEX \n(HYDROLASE/PEPTIDE)'}])
# multiline in loop
h = GenericHandler()
self._read_cif("loop_ _struct_keywords.pdbx_keywords\n"
"_struct_keywords.foo\n"
";COMPLEX \n(HYDROLASE/PEPTIDE)\n;\nbar\n",
real_file, {'_struct_keywords': h})
self.assertEqual(
h.data,
[{'pdbx_keywords': 'COMPLEX \n(HYDROLASE/PEPTIDE)',
'foo': 'bar'}])
def test_ignored_loop(self):
"""Check that loops are ignored if they don't have a handler"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif("loop_\n_struct_keywords.pdbx_keywords\nfoo",
real_file, {'_atom_site': h})
self.assertEqual(h.data, [])
def test_quotes_in_strings(self):
"""Check that quotes in strings are handled"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif("_struct_keywords.pdbx_keywords 'foo'bar'",
real_file, {'_struct_keywords': h})
self.assertEqual(h.data, [{'pdbx_keywords': "foo'bar"}])
h = GenericHandler()
self._read_cif('_struct_keywords.pdbx_keywords "foo"bar" ',
real_file, {'_struct_keywords': h})
self.assertEqual(h.data, [{'pdbx_keywords': 'foo"bar'}])
def test_wrong_loop_data_num(self):
"""Check wrong number of loop data elements"""
for real_file in (True, False):
h = GenericHandler()
self._check_bad_cif("""
loop_
_atom_site.x
_atom_site.y
oneval
""", real_file, {'_atom_site': h})
def test_int_keys(self):
"""Check handling of integer keywords"""
for real_file in (True, False):
h = GenericHandler()
# intkey1, intkey2 should be returned as ints, not strings
self._read_cif("_foo.var1 42\n_foo.intkey1 42",
real_file, {'_foo': h})
self.assertEqual(h.data, [{'var1': "42", 'intkey1': 42}])
# float cannot be coerced to int
self.assertRaises(ValueError, self._read_cif, "_foo.intkey1 42.34",
real_file, {'_foo': h})
# string cannot be coerced to int
self.assertRaises(ValueError, self._read_cif, "_foo.intkey1 str",
real_file, {'_foo': h})
def test_int_keys_loop(self):
"""Check handling of integer keywords in loop construct"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif("loop_\n_foo.intkey1\n_foo.x\n_foo.bar\n"
"42 xval barval", real_file, {'_foo': h})
self.assertEqual(h.data, [{'bar': 'barval', 'intkey1': 42}])
def test_float_keys(self):
"""Check handling of floating-point keywords"""
for real_file in (True, False):
h = GenericHandler()
# floatkey1, floatkey2 should be returned as floats, not strings
self._read_cif("_foo.floatkey1 42.340",
real_file, {'_foo': h})
val = h.data[0]['floatkey1']
self.assertIsInstance(val, float)
self.assertAlmostEqual(val, 42.34, delta=0.01)
# int will be coerced to float
h = GenericHandler()
self._read_cif("_foo.floatkey1 42",
real_file, {'_foo': h})
val = h.data[0]['floatkey1']
self.assertIsInstance(val, float)
self.assertAlmostEqual(val, 42.0, delta=0.01)
# string cannot be coerced to float
h = GenericHandler()
self.assertRaises(ValueError, self._read_cif, "_foo.floatkey1 str",
real_file, {'_foo': h})
def test_float_keys_loop(self):
"""Check handling of float keywords in loop construct"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif("loop_\n_foo.x\n_foo.bar\n_foo.floatkey1\n"
"xval barval 42.34", real_file, {'_foo': h})
val = h.data[0]['floatkey1']
self.assertIsInstance(val, float)
self.assertAlmostEqual(val, 42.34, delta=0.01)
def test_bool_keys(self):
"""Check handling of bool keywords"""
for real_file in (True, False):
h = GenericHandler()
# boolkey1 should be returned as bool, not str
self._read_cif("_foo.var1 YES\n_foo.boolkey1 YES",
real_file, {'_foo': h})
self.assertEqual(h.data, [{'var1': "YES", 'boolkey1': True}])
h = GenericHandler()
self._read_cif("_foo.var1 no\n_foo.boolkey1 no",
real_file, {'_foo': h})
self.assertEqual(h.data, [{'var1': "no", 'boolkey1': False}])
# Anything else should map to omitted (None, or handler.omitted)
for val in ('GARBAGE', '42', '42.34'):
h = GenericHandler()
self._read_cif("_foo.var1 no\n_foo.boolkey1 %s" % val,
real_file, {'_foo': h})
self.assertEqual(h.data, [{'var1': 'no'}])
h = GenericHandler()
h.omitted = 'OM'
self._read_cif("_foo.var1 no\n_foo.boolkey1 %s" % val,
real_file, {'_foo': h})
self.assertEqual(h.data, [{'var1': 'no', 'boolkey1': 'OM'}])
def test_bool_keys_loop(self):
"""Check handling of bool keywords in loop construct"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif("loop_\n_foo.boolkey1\n_foo.x\n_foo.bar\n"
"YES xval barval", real_file, {'_foo': h})
self.assertEqual(h.data, [{'bar': 'barval', 'boolkey1': True}])
def test_first_data_block(self):
"""Only information from the first data block should be read"""
cif = """
_foo.var1 test1
data_model
_foo.var2 test2
data_model2
_foo.var3 test3
"""
h = GenericHandler()
r = ihm.format.CifReader(StringIO(cif), {'_foo': h})
self._check_first_data(r, h)
with utils.temporary_directory() as tmpdir:
fname = os.path.join(tmpdir, 'test')
with open(fname, 'w') as fh:
fh.write(cif)
with open(fname) as fh:
h = GenericHandler()
r = ihm.format.CifReader(fh, {'_foo': h})
self._check_first_data(r, h)
def _check_first_data(self, r, h):
# Read to end of first data block
self.assertTrue(r.read_file())
self.assertEqual(h.data, [{'var1': 'test1', 'var2': 'test2'}])
# Read to end of second data block
h.data = []
self.assertFalse(r.read_file())
self.assertEqual(h.data, [{'var3': 'test3'}])
# No more data blocks
h.data = []
self.assertFalse(r.read_file())
self.assertEqual(h.data, [])
def test_eof_after_loop_data(self):
"""Make sure EOF after loop data is handled"""
for real_file in (True, False):
h = GenericHandler()
self._read_cif("""
loop_
_foo.bar
_foo.baz
x y
#
""", real_file, {'_foo': h})
def test_finalize_handler(self):
"""Make sure that C parser finalize callback works"""
for real_file in (True, False):
h = _TestFinalizeHandler()
self._read_cif("# _exptl.method foo\n", real_file, {'_exptl': h})
@unittest.skipIf(_format is None, "No C tokenizer")
def test_file_new_python_no_read_method(self):
"""Test ihm_file_new_from_python with object with no read method"""
self.assertRaises(AttributeError, _format.ihm_file_new_from_python,
None, False)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_exception(self):
"""Test exception in read callback is handled"""
class MyError(Exception):
pass
class MyFileLike:
def read(self, numbytes):
raise MyError("some error")
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, False)
reader = _format.ihm_reader_new(f, False)
self.assertRaises(MyError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_not_string(self):
"""Test that read() returning an invalid type is handled"""
class MyFileLike:
def read(self, numbytes):
return 42
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, False)
reader = _format.ihm_reader_new(f, False)
self.assertRaises(ValueError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_too_long(self):
"""Test that read() returning too many bytes is handled"""
class MyFileLike:
def read(self, numbytes):
return " " * (numbytes * 4 + 10)
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, False)
reader = _format.ihm_reader_new(f, False)
self.assertRaises(ValueError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_binary_exception(self):
"""Test exception in binary read callback is handled"""
class MyError(Exception):
pass
class MyFileLike:
def read(self, numbytes):
raise MyError("some error")
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, True)
reader = _format.ihm_reader_new(f, True)
self.assertRaises(MyError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_binary_not_string(self):
"""Test that binary read() returning an invalid type is handled"""
class MyFileLike:
def read(self, numbytes):
return 42
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, True)
reader = _format.ihm_reader_new(f, True)
self.assertRaises(ValueError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_binary_too_long(self):
"""Test that binary read() returning too many bytes is handled"""
class MyFileLike:
def read(self, numbytes):
return b" " * (numbytes + 10)
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, True)
reader = _format.ihm_reader_new(f, True)
self.assertRaises(ValueError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_readinto_exception(self):
"""Test exception in readinto callback is handled"""
class MyError(Exception):
pass
class MyFileLike:
def readinto(self, buffer):
raise MyError("some error")
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, True)
reader = _format.ihm_reader_new(f, True)
self.assertRaises(MyError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_readinto_not_length(self):
"""Test that readinto() returning an invalid type is handled"""
class MyFileLike:
def readinto(self, buffer):
return "garbage"
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, True)
reader = _format.ihm_reader_new(f, True)
self.assertRaises(ValueError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_readinto_too_long(self):
"""Test that readinto() returning too many bytes is handled"""
class MyFileLike:
def readinto(self, buffer):
return len(buffer) + 10
fh = MyFileLike()
f = _format.ihm_file_new_from_python(fh, True)
reader = _format.ihm_reader_new(f, True)
self.assertRaises(ValueError, _format.ihm_read_file, reader)
_format.ihm_reader_free(reader)
@unittest.skipIf(_format is None or sys.platform == 'win32',
"No C tokenizer, or Windows")
def test_fd_read_failure(self):
"""Test handling of C read() failure"""
f = open('/dev/null')
os.close(f.fileno()) # Force read from file descriptor to fail
r = ihm.format.CifReader(f, {})
self.assertRaises(IOError, r.read_file)
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_bytes(self):
"""Test read() returning bytes (binary file)"""
class MyFileLike:
def __init__(self):
self.calls = 0
def read(self, numbytes):
self.calls += 1
if self.calls == 1:
return b"_exptl.method foo"
else:
return b""
h = GenericHandler()
r = ihm.format.CifReader(MyFileLike(), {'_exptl': h})
r.read_file()
self.assertEqual(h.data, [{'method': 'foo'}])
@unittest.skipIf(_format is None, "No C tokenizer")
def test_python_read_unicode(self):
"""Test read() returning Unicode (text file)"""
class MyFileLike:
def __init__(self):
self.calls = 0
def read(self, numbytes):
self.calls += 1
if self.calls == 1:
return "_exptl.method foo"
else:
return ""
h = GenericHandler()
r = ihm.format.CifReader(MyFileLike(), {'_exptl': h})
r.read_file()
self.assertEqual(h.data, [{'method': 'foo'}])
@unittest.skipIf(_format is None, "No C tokenizer")
def test_line_endings(self):
"""Check that C tokenizer works with different line endings"""
# todo: the Python tokenizer should handle the same endings
for end in ('\n', '\r', '\r\n', '\0'):
h = GenericHandler()
self._read_cif("_struct_keywords.pdbx_keywords\n"
";COMPLEX %s(HYDROLASE/PEPTIDE)%s;" % (end, end),
False, {'_struct_keywords': h})
self.assertEqual(
h.data, [{'pdbx_keywords': 'COMPLEX \n(HYDROLASE/PEPTIDE)'}])
def test_unknown_category_ignored(self):
"""Test that unknown categories are just ignored"""
h = GenericHandler()
self._read_cif("""
_cat1.foo baz
_cat2.bar test
#
loop_
_foo.bar
_foo.baz
x y
""", False, {'_cat1': h})
self.assertEqual(h.data, [{'foo': 'baz'}])
def test_unknown_category_handled(self):
"""Test that unknown categories are handled if requested"""
class CatHandler:
def __init__(self):
self.warns = []
def __call__(self, cat, line):
self.warns.append((cat, line))
ch = CatHandler()
h = GenericHandler()
self._read_cif("""
_cat1.foo baz
_cat2.bar test
#
loop_
_foo.bar
_foo.baz
x y
""", False, {'_cat1': h}, unknown_category_handler=ch)
self.assertEqual(h.data, [{'foo': 'baz'}])
self.assertEqual(ch.warns, [('_cat2', 3), ('_foo', 6)])
def test_unknown_keyword_ignored(self):
"""Test that unknown keywords are just ignored"""
h = GenericHandler()
self._read_cif("""
_cat1.foo baz
_cat1.unknown_keyword1 test
#
loop_
_foo.bar
_foo.unknown_keyword2
x y
""", False, {'_cat1': h, '_foo': h})
self.assertEqual(h.data, [{'bar': 'x'}, {'foo': 'baz'}])
def test_unknown_keyword_handled(self):
"""Test that unknown keywords are handled if requested"""
class KeyHandler:
def __init__(self):
self.warns = []
def __call__(self, cat, key, line):
self.warns.append((cat, key, line))
kh = KeyHandler()
h = GenericHandler()
self._read_cif("""
_cat1.foo baz
_cat1.unknown_keyword1 test
#
loop_
_foo.bar
_foo.unknown_keyword2
x y
""", False, {'_cat1': h, '_foo': h}, unknown_keyword_handler=kh)
self.assertEqual(h.data, [{'bar': 'x'}, {'foo': 'baz'}])
self.assertEqual(kh.warns,
[('_cat1', 'unknown_keyword1', 3),
('_foo', 'unknown_keyword2', 7)])
@unittest.skipIf(_format is None, "No C tokenizer")
def test_multiple_set_unknown_handler(self):
"""Test setting unknown handler multiple times"""
class Handler:
def __call__(self):
pass
uc = Handler()
fh = StringIO()
c_file = _format.ihm_file_new_from_python(fh, False)
reader = _format.ihm_reader_new(c_file, False)
# Handler must be a callable object
self.assertRaises(ValueError, _format.add_unknown_category_handler,
reader, None)
self.assertRaises(ValueError, _format.add_unknown_keyword_handler,
reader, None)
_format.add_unknown_category_handler(reader, uc)
_format.add_unknown_category_handler(reader, uc)
_format.add_unknown_keyword_handler(reader, uc)
_format.add_unknown_keyword_handler(reader, uc)
_format.ihm_reader_remove_all_categories(reader)
_format.ihm_reader_remove_all_categories(reader)
_format.ihm_reader_free(reader)
fh.close()
def test_preserving_tokenizer_get_token(self):
"""Test _PreservingCifTokenizer._get_token()"""
cif = """
# Full line comment
_cat1.Foo baz # End of line comment
"""
t = ihm.format._PreservingCifTokenizer(StringIO(cif))
tokens = [t._get_token() for _ in range(11)]
self.assertIsInstance(tokens[0], ihm.format._EndOfLineToken)
self.assertIsInstance(tokens[1], ihm.format._CommentToken)
self.assertEqual(tokens[1].txt, ' Full line comment')
self.assertIsInstance(tokens[2], ihm.format._EndOfLineToken)
self.assertIsInstance(tokens[3], ihm.format._PreservingVariableToken)
self.assertEqual(tokens[3].category, '_cat1')
self.assertEqual(tokens[3].keyword, 'foo')
self.assertEqual(tokens[3].orig_keyword, 'Foo')
self.assertIsInstance(tokens[4], ihm.format._WhitespaceToken)
self.assertEqual(tokens[4].txt, ' ')
self.assertIsInstance(tokens[5], ihm.format._TextValueToken)
self.assertEqual(tokens[5].txt, 'baz')
self.assertIsInstance(tokens[6], ihm.format._WhitespaceToken)
self.assertEqual(tokens[6].txt, ' ')
self.assertIsInstance(tokens[7], ihm.format._CommentToken)
self.assertEqual(tokens[7].txt, ' End of line comment')
self.assertIsInstance(tokens[8], ihm.format._EndOfLineToken)
self.assertIsNone(tokens[9])
self.assertIsNone(tokens[10])
# Make sure we can reconstruct the original mmCIF from the tokens
new_cif = "".join(x.as_mmcif() for x in tokens[:-2])
self.assertEqual(new_cif, cif)
def test_preserving_tokenizer_reconstruct(self):
"""Make sure _PreservingCifTokenizer can reconstruct original mmCIF"""
cif = """
data_foo_bar
#
_cat1.foo ?
#
_cat2.BaR .
#
loop_
foo.bar
foo.baz
foo.single
foo.double
foo.multi
x . 'single' "double"
;multi
;
"""
t = ihm.format._PreservingCifTokenizer(StringIO(cif))
tokens = []
while True:
tok = t._get_token()
if tok is None:
break
else:
tokens.append(tok)
new_cif = "".join(x.as_mmcif() for x in tokens)
self.assertEqual(new_cif, cif)
def test_preserving_variable_token(self):
"""Test _PreservingVariableToken class"""
t = ihm.format._PreservingVariableToken("foo.BAR", 1)
self.assertEqual(t.keyword, 'bar')
self.assertEqual(t.orig_keyword, 'BAR')
self.assertEqual(t.as_mmcif(), 'foo.BAR')
t.keyword = 'baz'
self.assertEqual(t.as_mmcif(), 'foo.baz')
def test_cif_token_reader(self):
"""Test CifTokenReader class"""
cif = """
data_foo_bar
#
_cat1.foo ?
#
loop_
_foo.bar
_foo.baz
a b c d
x y
"""
r = ihm.format.CifTokenReader(StringIO(cif))
tokens = list(r.read_file())
self.assertIsInstance(tokens[5], ihm.format._CategoryTokenGroup)
self.assertIsInstance(tokens[8], ihm.format._LoopHeaderTokenGroup)
self.assertIsInstance(tokens[9], ihm.format._LoopRowTokenGroup)
self.assertIsInstance(tokens[10], ihm.format._LoopRowTokenGroup)
self.assertIsInstance(tokens[11], ihm.format._LoopRowTokenGroup)
new_cif = "".join(x.as_mmcif() for x in tokens)
self.assertEqual(new_cif, cif)
def test_cif_token_reader_missing_value(self):
"""Key without a value should be an error"""
cif = "_exptl.method\n"
r = ihm.format.CifTokenReader(StringIO(cif))
self.assertRaises(ihm.format.CifParserError, list, r.read_file())
def test_cif_token_reader_loop_mixed_categories(self):
"""Test bad mmCIF loop with a mix of categories"""
cif = 'loop_\n_atom_site.id\n_foo.bar\n'
r = ihm.format.CifTokenReader(StringIO(cif))
self.assertRaises(ihm.format.CifParserError, list, r.read_file())
def test_cif_token_reader_loop_header(self):
"""Loop constructs cannot be nested"""
cif = 'loop_\nloop_\n'
r = ihm.format.CifTokenReader(StringIO(cif))
self.assertRaises(ihm.format.CifParserError, list, r.read_file())
def test_cif_token_reader_loop_data_num(self):
"""Check wrong number of loop data elements"""
cif = "loop_\n_atom_site.x\n_atom_site.y\noneval\n"
r = ihm.format.CifTokenReader(StringIO(cif))
self.assertRaises(ihm.format.CifParserError, list, r.read_file())
def test_cif_token_reader_filter(self):
"""Test CifTokenReader class with filters"""
cif = """
data_foo_bar
#
_cat1.bar old
#
loop_
_foo.bar
_foo.baz
a b c d
x y
"""
r = ihm.format.CifTokenReader(StringIO(cif))
filters = [ihm.format.ChangeValueFilter(".bar", old='old', new='new'),
ihm.format.ChangeValueFilter(".bar", old='a', new='newa'),
ihm.format.ChangeValueFilter(".foo", old='old', new='new')]
tokens = list(r.read_file(filters))
new_cif = "".join(x.as_mmcif() for x in tokens)
self.assertEqual(new_cif, """
data_foo_bar
#
_cat1.bar new
#
loop_
_foo.bar
_foo.baz
newa b c d
x y
""")
def test_cif_token_reader_change_func_value_filter(self):
"""Test CifTokenReader class with ChangeFuncValueFilter"""
class MyFunc:
def __init__(self):
self.calls = []
def __call__(self, value, category, keyword):
self.calls.append((value, category, keyword))
return value.upper()
cif = """
data_foo_bar
#
_cat1.bar old
_cat2.baz old2
#
#
loop_
_cat3.baz
a b c
#
loop_
_foo.bar
_foo.baz
a b c d
x y
"""
f = MyFunc()
r = ihm.format.CifTokenReader(StringIO(cif))
filters = [ihm.format.ChangeFuncValueFilter(".bar", f),
ihm.format.ChangeFuncValueFilter("_cat4.foo", f)]
tokens = list(r.read_file(filters))
new_cif = "".join(x.as_mmcif() for x in tokens)
self.assertEqual(f.calls,
[('old', '_cat1', 'bar'), ('a', '_foo', 'bar'),
('c', '_foo', 'bar'), ('x', '_foo', 'bar')])
self.assertEqual(new_cif, """
data_foo_bar
#
_cat1.bar OLD
_cat2.baz old2
#
#
loop_
_cat3.baz
a b c
#
loop_
_foo.bar
_foo.baz
A b C d
X y
""")
def test_cif_token_reader_replace_category_filter(self):
"""Test CifTokenReader class with ReplaceCategoryFilter"""
cif = """
data_foo_bar
#
_cat1.bar old
#
loop_
_cat2.bar
_cat2.baz
a b c d
x y
#
_cat3.x 1
_cat3.y 2
#
_cat4.z 1
#
loop_
_cat5.bar
_cat5.baz
a b
"""
d = ihm.dumper._CommentDumper()
s = ihm.System()
s.comments.extend(['comment1', 'comment2'])
r = ihm.format.CifTokenReader(StringIO(cif))
filters = [ihm.format.ReplaceCategoryFilter("cat1"),
ihm.format.ReplaceCategoryFilter("_cat2", raw_cif='FOO'),
ihm.format.ReplaceCategoryFilter("cat3", dumper=d,
system=s)]
tokens = list(r.read_file(filters))
new_cif = "".join(x.as_mmcif() for x in tokens)
self.assertEqual(new_cif, """
data_foo_bar
#
#
FOO
#
# comment1
# comment2
#
_cat4.z 1
#
loop_
_cat5.bar
_cat5.baz
a b
""")
def test_category_token_group(self):
"""Test CategoryTokenGroup class"""
var = ihm.format._PreservingVariableToken("_foo.bar", 1)
space = ihm.format._WhitespaceToken(" ")
val = ihm.format._TextValueToken("baz", quote=None)
tg = ihm.format._CategoryTokenGroup(
var, ihm.format._SpacedToken([space], val))
self.assertEqual(str(tg), "<_CategoryTokenGroup(_foo.bar, baz)>")
self.assertEqual(tg.as_mmcif(), '_foo.bar baz\n')
self.assertEqual(tg.category, "_foo")
self.assertEqual(tg.keyword, "bar")
self.assertEqual(tg.value, "baz")
tg.value = None
self.assertIsNone(tg.value)
def test_spaced_token(self):
"""Test SpacedToken class"""
space = ihm.format._WhitespaceToken(" ")
val = ihm.format._TextValueToken("baz", quote=None)
sp = ihm.format._SpacedToken([space], val)
self.assertEqual(sp.as_mmcif(), " baz")
self.assertEqual(sp.value, 'baz')
sp.value = None
self.assertIsNone(sp.value)
self.assertEqual(sp.as_mmcif(), ' .')
sp.value = ihm.unknown
self.assertIs(sp.value, ihm.unknown)
self.assertEqual(sp.as_mmcif(), ' ?')
sp.value = "test value"
self.assertEqual(sp.as_mmcif(), ' "test value"')
def test_loop_header_token_group(self):
"""Test LoopHeaderTokenGroup class"""
cif = """
loop_
_foo.bar
_foo.baz
x y
"""
r = ihm.format.CifTokenReader(StringIO(cif))
token = list(r.read_file())[1]
self.assertIsInstance(token, ihm.format._LoopHeaderTokenGroup)
self.assertEqual(str(token),
"<_LoopHeaderTokenGroup(_foo, ['bar', 'baz'])>")
self.assertEqual(token.keyword_index("bar"), 0)
self.assertEqual(token.keyword_index("baz"), 1)
self.assertRaises(ValueError, token.keyword_index, "foo")
def test_filter(self):
"""Test Filter base class"""
f = ihm.format.Filter("_citation.id")
self.assertEqual(f.category, '_citation')
self.assertEqual(f.keyword, 'id')
f = ihm.format.Filter("CITATION.ID")
self.assertEqual(f.category, '_citation')
self.assertEqual(f.keyword, 'id')
f = ihm.format.Filter(".bar")
self.assertIsNone(f.category)
self.assertEqual(f.keyword, 'bar')
f = ihm.format.Filter("bar")
self.assertIsNone(f.category)
self.assertEqual(f.keyword, 'bar')
self.assertRaises(NotImplementedError, f.filter_category, None)
self.assertRaises(NotImplementedError, f.get_loop_filter, None)
def test_change_value_filter_category(self):
"""Test ChangeValueFilter.filter_category"""
var = ihm.format._PreservingVariableToken("_foo.bar", 1)
space = ihm.format._WhitespaceToken(" ")
val = ihm.format._TextValueToken("baz", quote=None)
tg = ihm.format._CategoryTokenGroup(
var, ihm.format._SpacedToken([space], val))
# Value does not match
f = ihm.format.ChangeValueFilter("_foo.bar", old='old', new='new')
new_tg = f.filter_category(tg)
self.assertEqual(new_tg.value, 'baz')
# Keyword does not match
f = ihm.format.ChangeValueFilter("_foo.foo", old='baz', new='new')
new_tg = f.filter_category(tg)
self.assertEqual(new_tg.value, 'baz')
# Category does not match
f = ihm.format.ChangeValueFilter("_bar.bar", old='baz', new='new')
new_tg = f.filter_category(tg)
self.assertEqual(new_tg.value, 'baz')
# Category matches exactly
f = ihm.format.ChangeValueFilter("_foo.bar", old='baz', new='new')
new_tg = f.filter_category(tg)
self.assertEqual(new_tg.value, 'new')
# All-category match
f = ihm.format.ChangeValueFilter(".bar", old='new', new='new2')
new_tg = f.filter_category(tg)
self.assertEqual(new_tg.value, 'new2')
def test_change_value_filter_loop(self):
"""Test ChangeValueFilter.get_loop_filter"""
cif = """
loop_
_foo.bar
_foo.baz
x y
"""
r = ihm.format.CifTokenReader(StringIO(cif))
tokens = list(r.read_file())
header = tokens[1]
row = tokens[2]
# Keyword does not match
f = ihm.format.ChangeValueFilter("_foo.foo", old='x', new='new')
self.assertIsNone(f.get_loop_filter(header))
# Category does not match
f = ihm.format.ChangeValueFilter("_bar.bar", old='x', new='new')
self.assertIsNone(f.get_loop_filter(header))
# Value does not match
f = ihm.format.ChangeValueFilter("_foo.bar", old='notx', new='new')
lf = f.get_loop_filter(header)
self.assertEqual(lf(row).as_mmcif(), "x y")
# Category matches exactly
f = ihm.format.ChangeValueFilter("_foo.bar", old='x', new='new')
lf = f.get_loop_filter(header)
self.assertEqual(lf(row).as_mmcif(), "new y")
# All-category match
f = ihm.format.ChangeValueFilter(".bar", old='new', new='new2')
lf = f.get_loop_filter(header)
self.assertEqual(lf(row).as_mmcif(), "new2 y")
def test_remove_item_filter(self):
"""Test RemoveItemFilter"""
cif = """
_bar.id 1
_bar.bar 42
#
loop_
_foo.a
_foo.b
_foo.bar
_foo.baz
a b c d 1 2 3 4
A B C D
"""
r = ihm.format.CifTokenReader(StringIO(cif))
filters = [ihm.format.RemoveItemFilter(".bar"),
ihm.format.RemoveItemFilter("_foo.a"),
ihm.format.RemoveItemFilter("_foo.z")]
new_cif = "".join(t.as_mmcif() for t in r.read_file(filters))
self.assertEqual(new_cif, """
_bar.id 1
#
loop_
_foo.b
_foo.baz
b d 2 4
B D
""")
def test_remove_item_all_loop_keywords(self):
"""Test RemoveItemFilter removing all keywords from a loop"""
cif = """
# start
loop_
_foo.a
_foo.b
a b
c d
# end
"""
r = ihm.format.CifTokenReader(StringIO(cif))
filters = [ihm.format.RemoveItemFilter(".a"),
ihm.format.RemoveItemFilter(".b")]
new_cif = "".join(t.as_mmcif() for t in r.read_file(filters))
self.assertEqual(new_cif, '\n# start\n\n# end\n')
def test_change_keyword_filter(self):
"""Test ChangeKeywordFilter"""
cif = """
_bar.id 1
_bar.bar 42
#
loop_
_foo.foo
_foo.bar
a b c d
"""
r = ihm.format.CifTokenReader(StringIO(cif))
filters = [ihm.format.ChangeKeywordFilter(".bar", "newbar"),
ihm.format.ChangeKeywordFilter(".baz", "newbaz"),
ihm.format.ChangeKeywordFilter("x.y", "newy")]
new_cif = "".join(t.as_mmcif() for t in r.read_file(filters))
self.assertEqual(new_cif, """
_bar.id 1
_bar.newbar 42
#
loop_
_foo.foo
_foo.newbar
a b c d
""")
if __name__ == '__main__':
unittest.main()
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