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'''
(c) 2010-2011 Thomas Holder, MPI for Developmental Biology
Module for reading REMARK records from PDB files and in particular
generate quaterny structure from REMARK 350.
'''
import sys, os
from pymol import cmd, stored
local_mirror_divided = '/mnt/bio/db/pdb.divided'
def pdbremarks(filename):
'''
Read REMARK lines from PDB file. Return dictionary with remarkNum as key
and list of lines as value.
'''
remarks = dict()
if not isinstance(filename, basestring):
f = filename
elif filename[-3:] == '.gz':
import gzip
f = gzip.open(filename)
else:
f = open(filename)
for line in f:
recname = line[0:6]
if recname == 'REMARK':
num = int(line[7:10])
lstring = line[11:]
remarks.setdefault(num, []).append(lstring)
return remarks
def quat350(rem350):
'''
Get transformation matrices for biomolecule 1 from REMARK 350.
'''
biomt = dict()
chains = tuple()
seenbiomolecule = False
for line in rem350:
if line.startswith('BIOMOLECULE:'):
if seenbiomolecule:
break
seenbiomolecule = True
elif line.startswith('APPLY THE FOLLOWING TO CHAINS:'):
chains = tuple(chain.strip() for chain in line[30:].split(','))
elif line.startswith(' AND CHAINS:'):
chains += tuple(chain.strip() for chain in line[30:].split(','))
elif line.startswith(' BIOMT'):
row = int(line[7])
num = int(line[8:12])
vec = line[12:].split()
vec = map(float, vec)
biomt.setdefault(chains, dict()).setdefault(num, []).extend(vec)
return biomt
def quat(name=None, filename=None, prefix=None, quiet=0):
'''
DESCRIPTION
Read REMARK 350 from `filename` and create biological unit
(quaternary structure)
USAGE
quat [name [, filename [, prefix]]]
ARGUMENTS
name = string: name of object and basename of PDB file, if
filename is not given {default: first loaded object}
filename = string: file path {default: <name>.pdb}
prefix = string: prefix for new objects {default: <name>}
EXAMPLE
fetch 1rmv, type=pdb
quat 1rmv
'''
quiet = int(quiet)
if name is None:
name = cmd.get_object_list()[0]
if prefix is None:
prefix = name
if filename is None:
candidates = [
'%s.pdb' % (name),
'%s/%s.pdb' % (cmd.get('fetch_path'), name),
'%s/%s/pdb%s.ent.gz' % (local_mirror_divided, name[1:3], name),
]
for filename in candidates:
if os.path.exists(filename):
break
else:
print 'please provide filename'
return
if not quiet:
print 'loading from %s' % (filename)
remarks = pdbremarks(filename)
if 350 not in remarks:
print 'There is no REMARK 350 in', filename
return
quat = quat350(remarks[350])
for chains in quat:
matrices = quat[chains]
for num in matrices:
mat = matrices[num][0:12]
mat.extend([0,0,0,1])
copy = '%s_%d' % (prefix, num)
if not quiet:
print 'creating %s' % (copy)
cmd.create(copy, '/%s//%s' % (name, '+'.join(chains)))
cmd.alter(copy, 'segi="%d"' % (num))
cmd.transform_object(copy, mat)
cmd.disable(name)
cmd.group('%s_quat' % (prefix), '%s_*' % (prefix))
cmd.extend('quat', quat)
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