allpy: 4f896db3531d allpy/markups.py

allpy

view allpy/markups.py @ 825:4f896db3531d

allpy.fileio. markup filetype now allows either - or _ to be used in headers interchangeably [closes #89]

author	Daniil Alexeyevsky <dendik@kodomo.fbb.msu.ru>
date	Fri, 15 Jul 2011 18:01:31 +0400
parents	d87129162eb4
children	137981a4686f

line source

1 import base

3 by_name = {}

4 """A dictionary of default markup name -> markup class."""

6 def update(*args):

7 """Update `by_name` dictionary.

9 If any arguments are given, add them to markups namespace beforehands.

10 """

11 # Add user classes if necessary

12 for markup_class in args:

13 class_name = markup_class.__name__

14 assert class_name not in globals(), "SameNamed markup already exists!"

15 globals()[class_name] = markup_class

16 # Update `by_name` dictonary

17 global by_name

18 by_name = {}

19 for markup_class in globals().values():

20 if hasattr(markup_class, 'name') and hasattr(markup_class, 'kind'):

21 fullname = markup_class.kind, markup_class.name

22 assert fullname not in by_name, "Samenamed markup already exists!"

23 by_name[fullname] = markup_class

25 class IntMarkupMixin(base.Markup):

27 @classmethod

28 def from_record(cls, container, record, name=None):

29 assert record['io_class'] == 'IntMarkup'

30 result = container.add_markup(name, markup_class=cls)

31 separator = record.get('separator', ',')

32 values = record['markup'].split(separator)

33 assert len(values) == len(result.sorted_keys())

34 for key, value in zip(result.sorted_keys(), values):

35 if value:

36 result[key] = int(value)

37 return result

39 def to_record(self):

40 def fmt(value):

41 if value is None:

42 return ""

43 return str(value)

44 values = [fmt(self.get(key)) for key in self.sorted_keys()]

45 return {'markup': ','.join(values), 'io_class': 'IntMarkup'}

47 class SequenceNumberMarkup(base.SequenceMarkup):

49 name = 'number'

51 def refresh(self):

52 for number, monomer in enumerate(self.sequence, 1):

53 monomer.number = number

55 class SequenceIndexMarkup(base.SequenceMarkup):

57 name = 'index'

59 def refresh(self):

60 for index, monomer in enumerate(self.sequence):

61 monomer.index = index

63 class AlignmentNumberMarkup(base.AlignmentMarkup):

65 name = 'number'

67 def refresh(self):

68 for number, column in enumerate(self.alignment.columns, 1):

69 self[column] = number

71 class AlignmentIndexMarkup(base.AlignmentMarkup):

73 name = 'index'

75 def refresh(self):

76 for index, column in enumerate(self.alignment.columns):

77 self[column] = index

79 class SequenceCaseMarkup(base.SequenceMarkup):

81 name = 'case'

83 def refresh(self):

84 for monomer in self.sequence:

85 if monomer.input_code1.isupper():

86 monomer.case = 'upper'

87 elif monomer.input_code1.islower():

88 monomer.case = 'lower'

90 @classmethod

91 def from_record(cls, container, record, name=None):

92 assert record['io_class'] == 'SequenceCaseMarkup'

93 result = container.add_markup(name, markup_class=cls)

94 markup = record['markup']

95 assert markup[0] == markup[-1] == "'"

96 markup = markup[1:-1]

97 assert len(markup) == len(result.sequence)

98 for monomer, mark in zip(result.sequence, markup):

99 assert monomer.code1 == mark.upper()

100 if mark.isupper():

101 monomer.case = 'upper'

102 if mark.islower():

103 monomer.case = 'lower'

104 return result

105

106 def to_record(self):

107 markup = ''

108 for monomer in self.sequence:

109 case = self.get(monomer)

110 if case == 'upper':

111 markup += monomer.code1.upper()

112 elif case == 'lower':

113 markup += monomer.code1.lower()

114 return {'markup': "'%s'" % markup, 'io_class': 'SequenceCaseMarkup'}

115

116 class SequencePdbResiMarkup(base.SequenceMarkup, IntMarkupMixin):

117 name = 'pdb_resi'

118

119 def from_pdb(self):

120 for monomer in self.sequence:

121 try:

122 monomer.pdb_resi = monomer.pdb_residue.id[1]

123 except Exception:

124 pass

125

126 def add_pdb(self, download_pdb=None, xyz_only=False):

127 import structure

128 if download_pdb is None:

129 download_pdb = structure.cached_download_pdb

130

131 match = structure.pdb_id_parse(self.sequence.name)

132 code, model , chain = match['code'], match['model'], match['chain']

133 pdb_file = download_pdb(code)

134 pdb_structure = structure.get_structure(pdb_file, self.sequence.name)

135 pdb_chain = pdb_structure[0][chain]

136 if not xyz_only:

137 self.sequence.pdb_chain = pdb_chain

138 for monomer in self.sequence:

139 if monomer in self:

140 pdb_residue = pdb_chain[' ', monomer.pdb_resi, ' ']

141 monomer.ca_xyz = pdb_residue['CA'].get_vector()

142 if not xyz_only:

143 monomer.pdb_residue = pdb_residue

144

145 # This MUST be the last statement in this module.

146 update()

147

148 # vim: set ts=4 sts=4 sw=4 et: