/usr/share/pyshared/cogent/parse/rnaview.py is in python-cogent 1.5.1-2.
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"""
This module provides a parser for RNAView output.
Authors:
Greg Caporaso (Gregory.Caporaso@UCHSC.edu)
Sandra Smit (Sandra.Smit@colorado.edu)
RNAView reports annotated base pairs found in a PDB file.
http://ndbserver.rutgers.edu/services/download/index.html
Constants:
RNAVIEW_ACCEPTED -- residues accepted by RNAView
WC_PAIRS -- dict of Watson-Crick pairs
WOBBLE_PAIRS -- dict of Wobble pairs
Important objects:
Base -- holds an RNA residue
BasePair -- holds a base pair
BasePairs -- list of BasePair objects
BaseMultiplet -- holds 3 or more residues
BaseMultiplets -- list of BaseMultiplet objects
Important functions:
RnaviewParser -- parses RNAView output
several selection functions to select a subset of base pairs, for example:
is_canonical -- selects all the pairs annotated as canonical by RNAView
Exceptions:
RnaViewObjectError -- raised when an RNAView object detects a problem
RnaViewParseError -- raised when one of the parser fucntions finds a problem
"""
__author__ = "Greg Caporaso and Sandra Smit"
__copyright__ = "Copyright 2007-2011, The Cogent Project"
__credits__ = ["Greg Caporaso", "Sandra Smit", "Rob Knight"]
__license__ = "GPL"
__version__ = "1.5.1"
__maintainer__ = "Sandra Smit"
__email__ = "sandra.smit@colorado.edu"
__status__ = "Production"
RNAVIEW_ACCEPTED = dict.fromkeys('AGUCTIPaguct')
WC_PAIRS = dict.fromkeys(['GC','CG','AU','UA'])
WOBBLE_PAIRS = dict.fromkeys(['UG','GU'])
class RnaViewObjectError(ValueError):
pass
class RnaViewParseError(SyntaxError):
pass
# =============================================================================
# RNAVIEW OBJECTS
# =============================================================================
class Base(object):
"""Describes a residue"""
def __init__(self, ChainId, ResId, ResName, RnaViewSeqPos=None):
"""Initialize Base object.
ChainId -- Chain identifier, string. If no chain is specified,
the ChainId is set to ' ' (for compatibility with PyMol)
ResId -- Residue identifier, string. Cannot be None
ResName -- Name of the residue, string. Accepted are AGUCTIPaguct.
Cannot be None.
RnaViewSeqPos -- string, position that RnaView assigns to this base.
"""
if not ResId or not ResName:
raise RnaViewObjectError(\
"Found missing attribute: ResId=%s, ResName=%s"\
%(ResId, ResName))
self.ChainId = ChainId
self.ResId = ResId
self.ResName = ResName
self.RnaViewSeqPos = RnaViewSeqPos
def __str__(self):
"""Return string representation of Base object."""
return ' '.join(map(str,[self.ChainId, self.ResId, self.ResName]))
def __eq__(self, other):
"""Overwrite the == operator."""
if self.ChainId != other.ChainId:
return False
if self.ResId != other.ResId:
return False
if self.ResName != other.ResName:
return False
if self.RnaViewSeqPos != other.RnaViewSeqPos:
return False
return True
def __ne__(self,other):
"""Overwrite the != operator."""
return not self == other
class BasePair(object):
"""Object for storing paired RNA bases.
This object is made to store two Base objects which are involved in a
base pairing interaction with each other.
"""
def __init__(self, Up, Down, Edges=None, Orientation=None,\
Conformation=None, Saenger=None):
"""Initialize the object.
Up -- the upstream Base object
Down -- the downstream Base object
Edges -- string, the pairing edges of the base pair or 'stacked'
Orientation -- string, the orientation of the bases: 'cis' or 'tran'
Conformation -- string, 'syn' or 'syn syn'
Saenger -- string, the Saenger classification of the base pair, either
roman numeral, 'n/a', or something starting with '!'
"""
self.Up = Up
self.Down = Down
self.Edges = Edges
self.Orientation = Orientation
self.Conformation = Conformation
self.Saenger = Saenger
def __str__(self):
"""Return string representation of BasePair object."""
return "Bases: %s -- %s; Annotation: %s -- %s -- %s -- %s;"\
%(self.Up, self.Down, self.Edges, self.Orientation,\
self.Conformation,self.Saenger)
def __eq__(self,other):
"""Overwrite the == operator."""
if self.Up != other.Up:
return False
if self.Down != other.Down:
return False
if self.Edges != other.Edges:
return False
if self.Orientation != other.Orientation:
return False
if self.Conformation != other.Conformation:
return False
if self.Saenger != other.Saenger:
return False
return True
def __ne__(self,other):
"""Overwrite the != operator."""
return not self == other
def isWC(self):
"""Return True if base pair is a Watson-Crick pair.
WARNING: this method returns True for GC and AU pairs independent
of the rest of the annotation. It does not check the specific edges
in the base pair etc.
"""
# The complicated looking one-liner just makes an upper-case string
# out of the two Base identities and checks to see if it exists in
# WC_PAIRS
return ''.join([self.Up.ResName, self.Down.ResName]).upper()\
in WC_PAIRS
def isWobble(self):
"""Return True if base pair is a wobble pair.
WARNING: this method returns True for GU pairs independent
of the rest of the annotation. It does not check the specific edges
in the base pair etc.
"""
# The complicated looking one-liner just makes an upper-case string
# out of the two Base identities and checks to see if it exists in
# WOBBLE_PAIRS
return ''.join([self.Up.ResName, self.Down.ResName]).upper()\
in WOBBLE_PAIRS
class BasePairs(list):
"""A list of BasePair objects."""
def __init__(self, base_pairs=None):
"""Initialize BasePairs object.
base_pairs -- list or tuple of BasePair objects.
"""
if base_pairs is None:
base_pairs = []
try:
self[:] = list(base_pairs)
except TypeError:
raise RnaViewObjectError(\
'base_pairs must be convertable to a list')
def __str__(self):
"""Return string representation of BasePairs object."""
header = [\
"===================================================================",
"Bases: Up -- Down; Annotation: Edges -- Orient. -- Conf. -- Saenger",
"==================================================================="]
return '\n'.join(header + [str(i) for i in self])
def select(self, selection_function, rest=False):
"""Return a new BasePairs object of pairs that pass the selection.
selection_function -- should be function that works on a BasePair
and returns True or False.
rest -- boolean, if True, in addition to the selection, all the pairs
that didn't make it into the selection are returned in a list.
The return value is thus a tuple in this case.
"""
sel = []
if rest:
not_sel = []
for bp in self:
if selection_function(bp):
sel.append(bp)
else:
if rest:
not_sel.append(bp)
else:
continue
if rest:
return BasePairs(sel), BasePairs(not_sel)
else:
return BasePairs(sel)
def _get_present_chains(self):
"""Return the chains present in the BasePairs object (in ORDER)."""
up_chains = set([i.Up.ChainId for i in self])
down_chains = set([i.Down.ChainId for i in self])
result = list(up_chains | down_chains)
result.sort()
return result
PresentChains = property(_get_present_chains)
def cliques(self):
"""Yield all cliques in the base pairs as new BasePairs objects.
A clique is a set of interacting chains. All base pairs involved
in a clique are returned together in a new BasePairs object.
"""
if len(self.PresentChains) == 1:
yield self
else:
ia = {} #interactions
for i in self:
chain_up = i.Up.ChainId
chain_down = i.Down.ChainId
if not ia:
bp_list = [i]
ia[chain_up] = bp_list
ia[chain_down] = bp_list
elif chain_up in ia and not chain_down in ia:
ia[chain_up].append(i)
ia[chain_down] = ia[chain_up]
elif chain_down in ia and not chain_up in ia:
ia[chain_down].append(i)
ia[chain_up] = ia[chain_down]
elif chain_up not in ia and chain_down not in ia:
bp_list = [i]
ia[chain_up] = bp_list
ia[chain_down] = bp_list
elif chain_up in ia and chain_down in ia and\
ia[chain_up] is ia[chain_down]:
ia[chain_up].append(i)
elif chain_up in ia and chain_down in ia and not\
ia[chain_up] is ia[chain_down]:
ia[chain_up].append(i)
ia[chain_up].extend(ia[chain_down])
for k,v in ia.items():
if k != chain_down and v is ia[chain_down]:
ia[k] = ia[chain_up]
ia[chain_down] = ia[chain_up]
else:
continue
uniques = []
for k,v in ia.items():
if v not in uniques:
uniques.append(v)
for bps in uniques:
yield BasePairs(bps)
def hasConflicts(self, return_conflict=False):
"""Return True if there is a conflict in the list of base pairs.
return_conflict -- if True, return value is a tuple of a boolean and
the string representation of the base involved in the conflict.
A conflict occurs when according to RnaView a base is involved in
more than one interaction. For example, base A pairs with base B,
and base A pairs with base C.
"""
seen = {}
for bp in self:
up = bp.Up
down = bp.Down
if (up.ChainId, up.ResId, up.ResName) not in seen:
seen[(up.ChainId, up.ResId, up.ResName)] = None
else:
if return_conflict:
return True, str(up)
else:
return True
if (down.ChainId, down.ResId, down.ResName) not in seen:
seen[(down.ChainId, down.ResId, down.ResName)] = None
else:
if return_conflict:
return True, str(down)
else:
return True
if return_conflict:
return False, None
else:
return False
class BaseMultiplet(list):
"""Hold a base multiplet (3 or more residues) found by RnaView."""
def __init__(self, bases=None, NumberOfBases=None):
"""Initialize a BaseMultiplet object.
bases -- a list or tuple of Base objects.
NumberOfBases -- int, the number of bases in this multiplet.
"""
if bases is None:
bases = []
try:
self[:] = list(bases)
except TypeError:
raise RnaViewObjectError(\
'bases must be convertable to a list')
self.NumberOfBases = NumberOfBases
def __str__(self):
"""Return string representation of a BaseMultiplet object."""
return ' -- '.join([str(i) for i in self]) + ';'
class BaseMultiplets(list):
"""A list of BaseMultiplet objects."""
def __init__(self, multiplets=None):
"""Initialize a BaseMultiplets object.
multiplets -- list or tuple of BaseMultiplet objects.
"""
if multiplets is None:
multiplets = []
try:
self[:] = list(multiplets)
except TypeError:
raise RnaViewObjectError(\
'multiplets must be convertable to a list')
def __str__(self):
"""Return string representation of BaseMultiplets object."""
return '\n'.join([str(i) for i in self])
class PairCounts(dict):
"""A dictionary of base pair counts."""
pass
# =============================================================================
# SELECTION FUNCTIONS
# =============================================================================
def in_chain(chains):
"""Return selection function that returns True when Up and Down in chains.
chains -- list of chain IDs, e.g. "AB" or ['A','0']
"""
def apply_to(bp):
"""Return True if Up and Down both in chains.
bp -- BasePair object
"""
if bp.Up.ChainId in chains and bp.Down.ChainId in chains:
return True
return False
return apply_to
def is_canonical(bp):
"""Return True if base pair is standard canonical GC, AU, or wobble GU pair.
bp -- BasePair object
This functions only looks at the annotation, it doesn't check the base
identity.
"""
if bp.Edges == '+/+': #GC pair
return True
if bp.Edges == '-/-': #AU pair
return True
if bp.Edges == 'W/W' and bp.Orientation == 'cis' and\
bp.Saenger == 'XXVIII': #GU pair
return True
return False
def is_not_canonical(bp):
"""Return True if base pair is not canonical.
bp -- BasePair object
See is_canoncical for a definition.
"""
return not is_canonical(bp)
def is_stacked(bp):
"""Return True if base pair is stacked.
bp -- BasePair object
"""
if bp.Edges == 'stacked':
return True
return False
def is_not_stacked(bp):
"""Return True if bp is not stacked.
bp -- BasePair object
"""
if bp.Edges == 'stacked':
return False
return True
def is_tertiary(bp):
"""Return True if bp is a tertiary interaction.
bp -- BasePair object
"""
if bp.Saenger and bp.Saenger.startswith('!'):
return True
return False
def is_not_stacked_or_tertiary(bp):
"""Return True if the base pair is not stacked or a tertiary interaction.
bp -- BasePair object
"""
if bp.Edges == 'stacked':
return False
if bp.Saenger.startswith('!'):
return False
return True
def is_tertiary_base_base(bp):
"""Return True if base pair is a tertiary interaction between two bases.
bp -- BasePair object
Other tertiary interactions can for example be between bases and sugars.
"""
if bp.Saenger and bp.Saenger.startswith('!1H(b_b)'):
return True
return False
#==============================================================================
# RNAVIEW PARSER
#==============================================================================
def is_roman_numeral(s):
"""Return True if s is a roman numeral.
s -- string
"""
if not s:
return False
# there is a comma in the alphabet, because some categories are
# combined, split by comma
alphabet = dict.fromkeys("IVXDCM,")
for i in s:
if i not in alphabet:
return False
return True
def is_edge(s):
"""Return True if s is a description of the base pair edges.
s -- string
X is added to the list of accepted symbols. X might be used
for modified bases.
"""
chars = dict.fromkeys("WHsS+-?.X")
try:
first, second = s.split('/')
except ValueError:
return False
if first not in chars or second not in chars:
return False
return True
def is_orientation(s):
"""Return True if s is a description of the base pair orientation.
s -- string
"""
if s == 'cis' or s == 'tran':
return True
return False
def parse_annotation(data):
"""Parse the annotation of a base pair, returns tuple of 4 elements.
data -- a single string containing the annotation of a single base pair.
For example: '-/- cis XX' or 'stacked'
Edges: could be 'stacked' or two chars separated by '/', e.g. 'W/H'
Orientation: could be 'cis' or 'tran'
Conformation: could be 'syn' or 'syn syn'
Saenger: could be some roman numeral (or two separated by a comma) or
'n/a' or anything starting with an exclamation mark.
"""
edges = None
orientation = None
conformation = None
saenger = None
for field in data:
if field == 'stacked' or is_edge(field):
edges = field
elif is_orientation(field):
orientation = field
elif is_roman_numeral(field) or field == 'n/a' or\
field.startswith('!'):
saenger = field
elif field == 'syn':
if not conformation:
conformation = field
else:
conformation += ' '+field
else:
raise RnaViewParseError("Unknown annotation field: %s"%(field))
return edges, orientation, conformation, saenger
def parse_filename(lines):
"""Return PDB filename from the rnaview output file.
lines -- list of strings or anything that behaves like a list of lines
"""
if len(lines) != 1:
raise RnaViewParseError(\
"Parse filename: expected only one line to parse")
return lines[0].split(':')[1].strip()
def parse_uncommon_residues(lines):
"""Return dictionary of {(chain_id, res_id, res_name): res_assigned}.
lines -- list of strings or anything that behaves like a list of lines
Parses the uncommon residue lines from an rnaview file.
The chain_id could be empty (parsed as ' '), all other field should
have some value. If any of these is missing, an error will be raised.
"""
result = {}
for line in lines:
res_name = line[17:20].strip()
res_id = line[20:26].strip()
chain_id = line[36]
res_assigned = line.split(':')[1].strip()
if not res_name or not res_id or not res_assigned:
raise RnaViewParseError(\
"Found missing field in uncommon residue line.\n"+\
"res_id: %s, res_name: %s, res_assigned: %s"\
%(res_id, res_name, res_assigned))
result[(chain_id, res_id, res_name)] = res_assigned
return result
def parse_base_pairs(lines):
"""Return BasePairs object. Parse BASE_PAIR section of rnaview output.
lines -- list of strings or anything that behaves like a list of lines
An empty chain_id is parsed as ' ' for compatibility with PyMol.
"""
pairs = []
for line in lines:
data = line.split()
seq_pos_up, seq_pos_down = data[0].strip(", ").split("_")
up_chain_id = data[1].rstrip(':') or ' '
down_chain_id = data[5].rstrip(':') or ' '
up_res_id = data[2].strip()
down_res_id = data[4].strip()
up_res_name, down_res_name = data[3].split('-')
#verify found residues are standard in Rnaview
if up_res_name not in RNAVIEW_ACCEPTED or\
down_res_name not in RNAVIEW_ACCEPTED:
raise RnaViewParseError(\
"Base found that is not generally accepted by Rnaview:"+\
" %s or %s"%(up_res_name, down_res_name))
#Build upstream and downstream Base objects
up = Base(up_chain_id, up_res_id, up_res_name, RnaViewSeqPos=seq_pos_up)
down = Base(down_chain_id, down_res_id, down_res_name,\
RnaViewSeqPos=seq_pos_down)
e, o, c, s = parse_annotation(data[6:])
pairs.append(BasePair(up, down, Edges=e, Orientation=o,\
Conformation=c, Saenger=s))
return BasePairs(pairs)
def parse_base_multiplets(lines):
"""Return BaseMultiplets object. Parses BASE_MULTIPLETS section.
lines -- list of strings or anything that behaves like a list of lines
An empty chain_id is parsed as ' ' for compatibility with PyMol.
"""
residues = []
for line in lines:
multi = []
pos_info, rest = line.strip().split('|',1)
rnaview_pos = [i.strip() for i in pos_info.split('_') if i != '']
num_info, bases_info = rest.strip().split(']',1)
num_bases = int(num_info.split()[1])
bases = bases_info.split('+')
if len(rnaview_pos) != len(bases):
raise RnaViewParseError(\
"Number of bases (%s) doesn't match number of positions (%s)"\
%(len(bases),len(rnaview_pos)))
if num_bases != len(bases):
raise RnaViewParseError(\
"Reported number of bases (%s) "%(num_bases)+\
"doesn't match number of found bases (%s)"%(len(bases)))
for rv_pos, b in zip(rnaview_pos, bases):
data = b.split()
chain_id = data[0].rstrip(':') or ' '
res_id = data[1].strip()
res_name = data[2].strip()
#verify found residue is standard in Rnaview
if res_name not in RNAVIEW_ACCEPTED:
raise RnaViewParseError(\
"Base found that is not generally accepted by RNAVIEW: %s"\
%(str(res_name)))
multi.append(Base(chain_id, res_id, res_name, RnaViewSeqPos=rv_pos))
residues.append(BaseMultiplet(multi, NumberOfBases=num_bases))
return BaseMultiplets(residues)
def parse_number_of_pairs(lines):
"""Return dict with the number of bases and number of base pairs.
lines -- list of strings or anything that behaves like a list of lines
The two keys in the dictionary are:
NUM_PAIRS: contains the number of base pairs (note this number only
includes normal base pairs, not stacked pairs, or tertiary interactions
NUM_BASES: contains the number of RNA/DNA bases
"""
if len(lines) != 1:
raise RnaViewParseError(\
"parse_number_of_parse should get only a single line")
result = {}
parts = lines[0].split('=')[1].split()
if len(parts) != 4:
raise RnaViewParseError("Can't parse 'total base pairs' line")
result['NUM_PAIRS'] = int(parts[0])
result['NUM_BASES'] = int(parts[2])
return result
def parse_pair_counts(lines):
"""Parse summary of base pairs at the end of the rnaview output file.
lines -- list of strings or anything that behaves like a list of lines
Returns PairCounts object which is a dictionary of {Label: count}
where label is a string (name from rnaview output), e.g. 'WW--cis',
and count is an integer representing the base pair count of that
type of base pair.
Will raise an error if the number of lines is odd (it expects (multiple)
label lines followed by the line with the counts.
If lines is empty it'll return an empty PairCounts object (=empty dict).
"""
if not len(lines)%2 == 0:
raise RnaViewParseError("Weird base pair counts format:\n%s"\
%('\n'.join(lines)))
res = PairCounts()
for x in range(0,len(lines),2):
res.update(zip(lines[x].split(),map(int,lines[x+1].split())))
return res
def verify_bp_counts(bps, np, pair_counts):
"""Will raise an error on mismatch of reported/actual number of base pairs.
bps -- BasePairs object (the full set from rnaview)
np -- reported number of pairs (from rnaview output)
pair_counts -- the dictionary of pair counts
This function won't return anything. I'll just raise an error
if the reported and actual numbers don't match.
The "total base pairs" doesn't have to match the counts
reported in the dictionary if "X/X" base pairs are present.
The lines of code dealing with this are removed. Original check was:
#if np != sum(pair_counts.values()):
# raise RnaViewParseError(\
# "Reported number of base pairs (%s)"%(np)+\
# " doesn't match detailed "+\
# "counts (%s)"%(sum(pair_counts.values())))
"""
subset = bps.select(is_not_stacked_or_tertiary)
if np != len(subset):
raise RnaViewParseError(\
"Reported number of base pairs (%s)"%(np)+\
" doesn't match number"+\
" of found base pairs (%s)"%(len(subset)))
def MinimalRnaviewParser(lines):
"""Return line groups for uncommon res, base pairs, base multiples, counts.
lines -- list of strings or anything that behaves like a list of lines
This function groups all the lines into particular groups. It recognizes:
FN: filename, should be a single line
UC: uncommon residues, lines that start with 'uncommon'
BP: base pairs, everything between BEGIN_base-pair and END_base_pair
BM: base multiplets, everything between BEGIN_multiplets and END_multiplets
NP: number of pairs and bases, single line
PC: pair counts, lines between '-----------------------'
"""
result = {'UC':[],'BP':[],'BM':[],'PC':[], 'FN':[], 'NP':[]}
in_bp = False
in_bm = False
in_pc = False
for line in lines:
line = line.strip()
if line:
if line.startswith('PDB data file name'): # filename
result['FN'].append(line)
continue
if line.startswith('The total base pairs ='): # number of pairs
result['NP'].append(line)
continue
if line.startswith('uncommon'): # uncommon residues
result['UC'].append(line)
elif line.startswith('BEGIN_base-pair'): # base pairs
in_bp = True
elif line.startswith('END_base-pair'):
in_bp = False
elif line.startswith('BEGIN_multiplets'): # base multiplets
in_bm = True
elif line.startswith('END_multiplets'):
in_bm = False
elif line.startswith('-------'): # pair counts
in_pc = True
else:
if in_bp:
result['BP'].append(line)
elif in_bm:
result['BM'].append(line)
elif in_pc:
result['PC'].append(line)
else:
continue
return result
def RnaviewParser(lines, strict=True):
"""Parse output from the Rnaview program.
lines -- list of strings or anything that behaves like a list of lines,
this should be the rnaview output
strict -- boolean indicating whether an error should be raised or not,
default=True
The purpose of this parser is to extract every piece of information
from an Rnaview output file. It parses the filename (FN), uncommon
residues (UC), base pairs (BP), base multiplets (BM), number of
base pairs (NP), and the pair counts (PC).
"""
parsers = {'FN': parse_filename,\
'UC':parse_uncommon_residues,\
'BP':parse_base_pairs,\
'BM':parse_base_multiplets,\
'PC':parse_pair_counts,
'NP':parse_number_of_pairs}
grouped_lines = MinimalRnaviewParser(lines)
# parse the line groups
result = {}
for section in parsers.keys():
try:
result[section] = parsers[section](grouped_lines[section])
except RnaViewParseError, e:
if strict:
raise RnaViewParseError(str(e))
else:
result[section] = None
# verify reported versus actual number of base pairs
if result['NP'] is not None:
num_bps_exp = result['NP']['NUM_PAIRS']
try:
verify_bp_counts(result['BP'], num_bps_exp, result['PC'])
except RnaViewParseError, e:
if strict:
raise RnaViewParseError(str(e))
else:
pass
return result
if __name__ == "__main__":
pass
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