def setupJobs(self):
"""
Prepare the job dictionnary for 'AlignerSlave'
@return: input informations for aligner for each project
@rtype: {{str}}
"""
r = {}
for f in self.folders:
aligner_input = {}
aligner_input['outFolder'] = T.absfile(f)
aligner_input['fastaTemplates'] = \
self.__dir_or_none( f, self.fastaTemplates )
aligner_input['fastaSequences'] = \
self.__dir_or_none( f, self.fastaSequences )
aligner_input['fastaTarget'] = \
self.__dir_or_none( f, self.fastaTarget )
pdb_list = []
if self.pdbFolder is None:
pdb_list = None
else:
pdbfiles = os.listdir(f + self.pdbFolder)
for pdb in pdbfiles:
pdb_list.append(f + self.pdbFolder + '/%s'%pdb)
aligner_input['pdbFiles'] = pdb_list
r[T.absfile(f)] = aligner_input
return r
def setupJobs(self):
"""
Prepare the job dictionnary for 'AlignerSlave'
@return: input informations for aligner for each project
@rtype: {{str}}
"""
r = {}
for f in self.folders:
aligner_input = {}
aligner_input['outFolder'] = T.absfile(f)
aligner_input['fastaTemplates'] = \
self.__dir_or_none( f, self.fastaTemplates )
aligner_input['fastaSequences'] = \
self.__dir_or_none( f, self.fastaSequences )
aligner_input['fastaTarget'] = \
self.__dir_or_none( f, self.fastaTarget )
pdb_list = []
if self.pdbFolder is None:
pdb_list = None
else:
pdbfiles = os.listdir(f + self.pdbFolder)
for pdb in pdbfiles:
pdb_list.append(f + self.pdbFolder + '/%s' % pdb)
aligner_input['pdbFiles'] = pdb_list
r[T.absfile(f)] = aligner_input
return r
def __init__( self, fdcd, fref, box=0, pdbCode=None,
log=StdLog(), verbose=0):
"""
@param fdcd: path to input dcd file
@type fdcd: str
@param fref: PDB or pickled PDBModel or directly an open PDBModel instancewith same atom content and order
@type fref: str or PDBModel
@param box: expect line with box info at the end of each frame
(default: 0)
@type box: 1|0
@param pdbCode: pdb code to be put into the model (default: None)
@type pdbCode: str
@param log: LogFile instance [Biskit.StdLog]
@type log: Biskit.LogFile
@param verbose: print progress to log [0]
@type verbose: int
"""
self.fdcd = T.absfile( fdcd )
self.dcd = open(self.fdcd, "r", 0)
if isinstance(fref, str) :
self.ref=PDBModel(T.absfile(fref), pdbCode=pdbCode)
elif fref :
self.ref = fref
self.box = box
self.n = self.ref.lenAtoms()
self.log = log
self.verbose = verbose
self.readHeader()
self.set_pointerInfo()
def __init__(self,
f_parm,
f_crd,
f_template=None,
s=0,
e=None,
step=1,
**kw):
"""
@param f_parm: path to amber topology file
@type f_parm: str
@param f_crd: path to amber trajectory file
@type f_crd: str
@param f_template: alternative ptraj input template (default: None)
@type f_template: str
@param s: start frame (default: 0, first)
@type s: int
@param e: end frame (default: None, last)
@type e: int
@param step: frame offset (default: 1, no offset )
@type step: int
@param kw: additional key=value parameters for Executor:
@type kw: key=value pairs
::
debug - 0|1, keep all temporary files (default: 0)
verbose - 0|1, print progress messages to log (log != STDOUT)
node - str, host for calculation (None->local) NOT TESTED
(default: None)
nice - int, nice level (default: 0)
log - Biskit.LogFile, program log (None->STOUT) (default: None)
"""
template = f_template or self.ptraj_script
Executor.__init__(self, 'ptraj', template=template, push_inp=0, **kw)
self.f_parm = T.absfile(f_parm)
self.f_crd = T.absfile(f_crd)
self.start = s
self.stop = e or 10000000
self.step = step
## default result
self.result = {
'T': None,
'mass': None,
'vibes': None,
'S_total': None,
'S_trans': None,
'S_rot': None,
'S_vibes': None,
'contributions': None,
'nframes': None,
'version': self.version(),
'node': self.node
}
def prepareOutFolder( self, fout ):
"""
Setup an output folder
@param fout: outfile name
@type fout: str
@return: out path
@rtype: str
"""
## date stamp in folder name
try:
datestr = "%02i%02i" % (localtime()[1], localtime()[2])
fout = fout % ( datestr )
if not os.path.exists( t.absfile( fout ) ):
os.mkdir( t.absfile( fout ) )
## user provided folder name -> formatting fails
except:
if not os.path.exists( t.absfile( fout ) ):
os.mkdir( t.absfile( fout ) )
## create folders for rec / lig HEX pdbs
if not os.path.exists( t.absfile( fout ) + '/rec' ):
os.mkdir( t.absfile( fout ) + '/rec' )
if not os.path.exists( t.absfile( fout ) + '/lig' ):
os.mkdir( t.absfile( fout ) + '/lig' )
return t.absfile( fout )
def createHexInp(self, nRec, nLig):
"""
Create a HEX macro file for docking a rec lig pair.
@param nRec: model number rec in model dictionaries
@type nRec: int
@param nLig: model number lig in model dictionaries
@type nLig: int
@return: macro file name, future out file name
@rtype: (str, str)
@raise DockerError: if macro dock option is different from previous
call
"""
## fetch PDB file names for given model numbers
recPdb, ligPdb = self.recHexPdbs[nRec], self.ligHexPdbs[nLig]
## fetch the according PDBModels
rec, lig = self.recDic[nRec], self.ligDic[nLig]
fout_base = self.out + '/%s_%i-%s_%i' % (rec.pdbCode, nRec,
lig.pdbCode, nLig)
if os.path.exists(t.absfile(fout_base + '_hex.mac')) and self.verbose:
fmac = t.absfile(fout_base + '_hex.mac')
fout = t.absfile(fout_base + '_hex.out')
macro = self.macroDock
print "Dock setup: using old ", os.path.split(fmac)[1]
else:
silent = 1
if self.verbose: silent = 0
fmac, fout, macro = hexTools.createHexInp(recPdb,
rec,
ligPdb,
lig,
self.comPdb,
outFile=fout_base,
macDock=self.macroDock,
sol=self.soln,
silent=silent)
if self.macroDock is None:
self.macroDock = macro
else:
if self.macroDock != macro:
raise DockerError('MacroDock setting changed to %i: %i : %i' %\
( macro, nRec, nLig) )
## remember which models and which out file are used
self.runDic[fmac] = (nRec, nLig, fout)
return fmac, fout
def updateModelDic( f ):
""" Call update() on all models in a dict to make them aware of the
new profiles."""
print 'Updating ', f
d = T.load( T.absfile( f ) )
for m in d.values():
m.update( updateMissing=1 )
T.dump( d, T.absfile( f ) )
def updateModelDic(f):
""" Call update() on all models in a dict to make them aware of the
new profiles."""
print 'Updating ', f
d = T.load(T.absfile(f))
for m in d.values():
m.update(updateMissing=1)
T.dump(d, T.absfile(f))
def sloppyload( f ):
"""
f - str, file name
-> any, unpickled object
"""
try:
T.flushPrint( "Loading " + str(f) + '\n' )
return T.load( T.absfile( f ) )
except cPickle.UnpicklingError:
print "Trying to load %s in sloppy mode..." % f
return PickleUpgrader(open(T.absfile(f))).load()
def sloppyload( f ):
"""
f - str, file name
-> any, unpickled object
"""
try:
T.flushPrint( "Loading " + str(f) + '\n' )
return T.load( T.absfile( f ) )
except cPickle.UnpicklingError:
print "Trying to load %s in sloppy mode..." % f
return PickleUpgrader(open(T.absfile(f))).load()
def createHexInp( self, nRec, nLig ):
"""
Create a HEX macro file for docking a rec lig pair.
@param nRec: model number rec in model dictionaries
@type nRec: int
@param nLig: model number lig in model dictionaries
@type nLig: int
@return: macro file name, future out file name
@rtype: (str, str)
@raise DockerError: if macro dock option is different from previous
call
"""
## fetch PDB file names for given model numbers
recPdb, ligPdb = self.recHexPdbs[nRec], self.ligHexPdbs[nLig]
## fetch the according PDBModels
rec, lig = self.recDic[ nRec ], self.ligDic[ nLig ]
fout_base = self.out+'/%s_%i-%s_%i' % (rec.pdbCode, nRec,
lig.pdbCode, nLig)
if os.path.exists( t.absfile( fout_base + '_hex.mac' ) ) and self.verbose:
fmac = t.absfile( fout_base + '_hex.mac' )
fout = t.absfile( fout_base + '_hex.out' )
macro = self.macroDock
print "Dock setup: using old ", os.path.split( fmac )[1]
else:
silent=1
if self.verbose: silent=0
fmac, fout, macro = hexTools.createHexInp(recPdb,rec, ligPdb,lig,
self.comPdb, outFile=fout_base,
macDock=self.macroDock, sol=self.soln,
silent=silent)
if self.macroDock == None:
self.macroDock = macro
else:
if self.macroDock != macro:
raise DockerError('MacroDock setting changed to %i: %i : %i' %\
( macro, nRec, nLig) )
## remember which models and which out file are used
self.runDic[ fmac ] = ( nRec, nLig, fout )
return fmac, fout
def inputComplex(options):
if 'c' in options:
return T.load(T.absfile(options['c']))
m = PDBModel(T.absfile(options['i']))
## extract rec and lig chains
rec_chains = T.toIntList(options['r'])
lig_chains = T.toIntList(options['l'])
rec = m.takeChains(rec_chains)
lig = m.takeChains(lig_chains)
## create Protein complex
com = Complex(rec, lig)
return com
def saveProtocols( self ):
"""
Save protocol to file.
"""
f_prot = T.stripSuffix( T.absfile(self.fout) ) + '_protocols.dat'
self.log.write( 'Saving parameters to %s...' % f_prot )
T.dump( self.protocols, f_prot )
def dumpMembers( self, traj, fname ):
"""
Dump ensemble member trajectories
@param traj: Trajectory to dump
@type traj: Trajectory
@param fname: trajectory file name - used to derrive name for members
@type fname: str'
@return: list of trajectory files
@rtype: [str]
"""
fname = T.stripSuffix( T.absfile( fname, resolveLinks=0 ) )
members = range( traj.n_members )
r = []
for n in members:
f = fname + '_member_%02i.traj' % n
if os.path.exists( f ):
self.log.add('using existing ' + f )
else:
self.log.write('saving ' + f + '...')
m = traj.takeMember( n )
T.dump( m, f )
self.log.add('done')
r += [ f ]
return r
def saveProtocols(self):
"""
Save protocol to file.
"""
f_prot = T.stripSuffix(T.absfile(self.fout)) + '_protocols.dat'
self.log.write('Saving parameters to %s...' % f_prot)
T.dump(self.protocols, f_prot)
def __init__(self, f_in=None ):
"""
@param f_in: amber "off" or "prep" file with residue definitions
if not existing, we will look for a file with this name
in the Biskit data folder (data/amber/residues)
(default: 'all_amino03.in')
@type f_in: str
"""
f_in = f_in or self.F_DEFAULT
if not osp.exists( T.absfile( f_in ) ):
f_in = T.dataRoot() + '/amber/residues/' + f_in
self.firstrecord = re.compile( 'db[0-9]+\.dat' )
self.s = open( T.absfile( f_in ), 'r' ).read()
self.s = self.firstrecord.split( self.s )[-1] #skip until first residue
def __init__(self, f_in=None):
"""
@param f_in: amber "off" or "prep" file with residue definitions
if not existing, we will look for a file with this name
in the Biskit data folder (data/amber/residues)
(default: 'all_amino03.in')
@type f_in: str
"""
f_in = f_in or self.F_DEFAULT
if not osp.exists(T.absfile(f_in)):
f_in = T.dataRoot() + '/amber/residues/' + f_in
self.firstrecord = re.compile('db[0-9]+\.dat')
self.s = open(T.absfile(f_in), 'r').read()
self.s = self.firstrecord.split(self.s)[-1] #skip until first residue
def test_Executor(self):
"""Executor test (run emacs ~/.biskit/settings.cfg)"""
ExeConfigCache.reset()
self.x = ExeConfigCache.get('emacs', strict=0)
self.x.pipes = 1
args = '.biskit/settings.cfg'
if not self.local:
args = '-kill ' + args
self.e = Executor('emacs',
args=args,
strict=0,
f_in=None,
f_out=self.fout,
verbose=self.local,
cwd=t.absfile('~'),
tempdir=True,
debug=self.DEBUG)
self.r = self.e.run()
if self.local:
print 'Emacs was running for %.2f seconds' % self.e.runTime
self.assert_(self.e.pid is not None)
if self.DEBUG:
if self.verbose: self.log.add("DEBUGGING mode active")
else:
self.assert_(not os.path.exists(self.e.tempdir),
'tempfolder not removed')
def test_Executor(self):
"""Executor test (run emacs ~/.biskit/settings.cfg)"""
ExeConfigCache.reset()
self.x = ExeConfigCache.get('emacs', strict=0)
self.x.pipes = 1
args = '.biskit/settings.cfg'
if not self.local:
args = '-kill ' + args
self.e = Executor('emacs',
args=args,
strict=0,
f_in=None,
f_out=self.fout,
verbose=self.local,
cwd=t.absfile('~'),
tempdir=True,
debug=self.debug)
self.r = self.e.run()
if self.local:
print 'Emacs was running for %.2f seconds' % self.e.runTime
self.assert_(self.e.pid != None)
def __init__(self, outFolder='.', clusterLimit=50, verbose=0, log=None):
"""
@param outFolder: project folder (results are put into subfolder) ['.']
@type outFolder: str
@param clusterLimit: maximal number of returned sequence clusters
(default: 50)
@type clusterLimit: int
@param verbose: keep temporary files (default: 0)
@type verbose: 1|0
@param log: log file instance, if None, STDOUT is used (default: None)
@type log: LogFile
"""
self.outFolder = T.absfile(outFolder)
self.verbose = verbose
self.log = log or StdLog()
self.record_dic = None #: dict ID - Bio.Fasta.Record
self.clusters = None #: list of lists of ids
self.bestOfCluster = None #: list of non-redundant ids
#: the maximal number of clusters to return
self.clusterLimit = clusterLimit
self.clustersCurrent = None #: current number of clusters
self.prepareFolders()
def dumpMembers(self, traj, fname):
"""
Dump ensemble member trajectories
@param traj: Trajectory to dump
@type traj: Trajectory
@param fname: trajectory file name - used to derrive name for members
@type fname: str'
@return: list of trajectory files
@rtype: [str]
"""
fname = T.stripSuffix(T.absfile(fname, resolveLinks=0))
members = range(traj.n_members)
r = []
for n in members:
f = fname + '_member_%02i.traj' % n
if os.path.exists(f):
self.log.add('using existing ' + f)
else:
self.log.write('saving ' + f + '...')
m = traj.takeMember(n)
T.dump(m, f)
self.log.add('done')
r += [f]
return r
def __writeBlastResult( self, parsed_blast, outFile):
"""
Write the result from the blast search to file (similar to the
output produced by a regular blast run).
writeBlastResult( parsed_blast, outFile )
@param parsed_blast: Bio.Blast.Record.Blast
@type parsed_blast: Bio.Blast.Record.Blast
@param outFile: file to write the blast result to
@type outFile: str
"""
try:
f = open( T.absfile( outFile ), 'w' )
i=1
for alignment in parsed_blast.alignments:
for hsp in alignment.hsps:
s = string.replace(alignment.title,'\n',' ')
s = string.replace(s, 'pdb|', '\npdb|')
f.write('Sequence %i: %s\n'%(i,s))
f.write('Score: %3.1f \tE-value: %2.1e\n'\
%(hsp.score, hsp.expect))
f.write('Lenght/Identities: %r\tPositives: %r\tGaps: %r\n'\
%(hsp.identities, hsp.positives, hsp.gaps))
f.write( '%s\n'%hsp.query )
f.write( '%s\n'%hsp.match )
f.write( '%s\n\n'%hsp.sbjct )
i += 1
f.close()
except Exception, why:
EHandler.warning("Error while writing blast result to %s" %outFile)
globals().update(locals())
EHandler.warning("function namespace published to globals")
def __init__(self, outFolder='.', clusterLimit=50, verbose=0, log=None ):
"""
@param outFolder: project folder (results are put into subfolder) ['.']
@type outFolder: str
@param clusterLimit: maximal number of returned sequence clusters
(default: 50)
@type clusterLimit: int
@param verbose: keep temporary files (default: 0)
@type verbose: 1|0
@param log: log file instance, if None, STDOUT is used (default: None)
@type log: LogFile
"""
self.outFolder = T.absfile( outFolder )
self.verbose = verbose
self.log = log or StdLog()
self.record_dic = None #: dict ID - Bio.Fasta.Record
self.clusters = None #: list of lists of ids
self.bestOfCluster = None #: list of non-redundant ids
#: the maximal number of clusters to return
self.clusterLimit = clusterLimit
self.clustersCurrent = None #: current number of clusters
self.prepareFolders()
def inputComplex( options ):
if 'c' in options:
return T.load( T.absfile( options['c'] ) )
m = PDBModel( T.absfile( options['i'] ) )
## extract rec and lig chains
rec_chains = T.toIntList( options['r'] )
lig_chains = T.toIntList( options['l'] )
rec = m.takeChains( rec_chains )
lig = m.takeChains( lig_chains )
## create Protein complex
com = Complex( rec, lig )
return com
def convertOptions(o):
"""
Translate commandline options where needed.
You may need to add some entries here if you want to override exotic
Executor parameters from the commandline.
"""
o['verbose'] = int(o.get('v', 1))
del o['v']
o['outFolder'] = tools.absfile(o.get('o', '.'))
del o['o']
o['zfilter'] = float(o.get('zfilter', 0))
o['idfilter'] = float(o.get('idfilter', 0))
o['log'] = o.get('log', None)
if o['log']:
o['log'] = LogFile(o['o'] + '/' + options['log'], 'a')
o['debug'] = int(o.get('debug', 0))
o['nice'] = int(o.get('nice', 0))
if 'ending_model' in o:
o['ending_model'] = int(o['ending_model'])
if 'starting_model' in o:
o['starting_model'] = int(o['starting_model'])
return o
def findLeaprc(self, ff):
"""
Guess full path to an existing leaprc file name or fragment of it.
We first take the file as is, then look in AMBERHOME, then look
in AMBERHOME/dat/leap/cmd.
@param ff: forcefield code (leaprc file ending, e.g. 'ff99', 'ff01')
OR leaprc file name (e.g, 'leaprc.f99')
OR leaprc path witin $AMBERHOME
OR leaprc path
@type ff: str
@return: full path to an existing leaprc file
@rtype: str
@raise: LeapError, if no existing file can be found
"""
if P.exists(T.absfile(ff)):
return T.absfile(ff)
amberhome = self.exe.env['AMBERHOME']
## interpret ff as file ending ('ff99', 'ff03', etc)
r = P.join(amberhome, self.LEAPRC_PATH, self.LEAPRC + ff)
if P.exists(r):
return r
## interpret ff as file ending ('ff99', 'ff03', etc pointing to 'old' forcefield)
r = P.join(amberhome, self.LEAPRC_PATH, 'oldff', self.LEAPRC + ff)
if P.exists(r):
return r
## interpret ff as file name (e.g. 'leaprc.ff99')
r = P.join(amberhome, self.LEAPRC_PATH, ff)
if P.exists(r):
return r
## interpret ff as file name (e.g. 'leaprc.ff99') for 'old' forcefield
r = P.join(amberhome, self.LEAPRC_PATH, 'oldff', ff)
if P.exists(r):
return r
## interpret ff as path within AMBERHOME ('dat/leap/cmd/leaprc.f99')
r = P.join(amberhome, ff)
if P.exists(r):
return r
raise LeapError,\
'Could not find Forcefield definition %s. ' % ff +\
'Check exe_tleap.dat or provide an explicit leaprc parameter!'
def __init__(self, fname, mode='w'):
"""
@param fname: name of log file
@type fname: str
@param mode: mode (default: w)
@type mode: str
"""
self.fname = T.absfile( fname )
self.mode = mode
self._f = None
def __init__(self,
fname,
outPath='',
chainIdOffset=0,
capBreaks=0,
chainMask=0,
log=None):
"""
@param fname: pdb filename
@type fname: str
@param outPath: path for log file
@type outPath: str
@param chainIdOffset: start chain numbering at this offset
@type chainIdOffset: int
@param capBreaks: add ACE and NME to N- and C-term. of chain breaks [0]
@type capBreaks: 0|1
@param chainMask: chain mask for overriding the default sequence identity [None]
@type chainMask: [1|0]
@param log: LogFile object
@type log: object
"""
self.pdb = Structure(fname)
self.fname = fname
self.outPath = T.absfile(outPath)
self.chainIdOffset = chainIdOffset
self.capBreaks = capBreaks
self.log = LogFile(T.absfile(outPath) + '/' + self.pdbname() + '.log')
if log:
self.log = log
self.chains = self.pdb.peptide_chains
self.counter = -1
self.threshold = 0.9 # sequence identity between multiple copies in PDB
self._expressionCheck(
"[^\n].*[Hh][Oo][Mm][Oo].?[Dd][Ii][Mm][eE][Rr].*\n", 'HOMODIMER')
self._expressionCheck("[^\n].*[Tt][Rr][Ii][Mm][Ee][Rr].*\n", 'TRIMER')
self._hetatomCheck()
self.log.add("Separate chains: \n------------------")
self._removeDuplicateChains(
chainMask) # keep only one copy of molecule
self._separateChainBreaks()
self._assign_seg_ids() # new segment id for each chain
def __init__( self, f_parm, f_crd, f_template=None,
s=0, e=None, step=1, **kw ):
"""
@param f_parm: path to amber topology file
@type f_parm: str
@param f_crd: path to amber trajectory file
@type f_crd: str
@param f_template: alternative ptraj input template (default: None)
@type f_template: str
@param s: start frame (default: 0, first)
@type s: int
@param e: end frame (default: None, last)
@type e: int
@param step: frame offset (default: 1, no offset )
@type step: int
@param kw: additional key=value parameters for Executor:
@type kw: key=value pairs
::
debug - 0|1, keep all temporary files (default: 0)
verbose - 0|1, print progress messages to log (log != STDOUT)
node - str, host for calculation (None->local) NOT TESTED
(default: None)
nice - int, nice level (default: 0)
log - Biskit.LogFile, program log (None->STOUT) (default: None)
"""
template = f_template or self.ptraj_script
Executor.__init__( self, 'ptraj', template=template, push_inp=0, **kw )
self.f_parm = T.absfile( f_parm )
self.f_crd = T.absfile( f_crd )
self.start = s
self.stop = e or 10000000
self.step = step
## default result
self.result = { 'T':None, 'mass':None, 'vibes':None,
'S_total':None, 'S_trans':None, 'S_rot':None,
'S_vibes':None,
'contributions':None, 'nframes':None,
'version':self.version(), 'node':self.node }
def __init__(self, fname, mode='w'):
"""
@param fname: name of log file
@type fname: str
@param mode: mode (default: w)
@type mode: str
"""
self.fname = T.absfile(fname)
self.mode = mode
self._f = None
def __init__( self, outFolder, log=None ):
"""
@param outFolder: output folder
@type outFolder: str
@param log: None reports to STDOUT (drfault: None)
@type log: LogFile instance or None
"""
self.outFolder = T.absfile( outFolder )
self.log = log
self.prepareFolders()
def __init__(self, outFolder='.', verbose=1):
"""
@param outFolder: folder for output (default: .)
@type outFolder: str
@param verbose: write intermediary files (default: 1)
@type verbose: 1|0
"""
self.outFolder = T.absfile( outFolder )
self.verbose = verbose
self.prepareFolders()
def loadTraj( f, trajIndex, start=0, end=None, step=1 ):
"""Load traj from file, add frame names, extract portion if requested"""
t = T.load( T.absfile( f ) )
addFrameNames( t, trajIndex )
e = end or len( t )
if start or end or (step != 1):
t = t.takeFrames( range( start, e, step ) )
return t
def loadTraj(f, trajIndex, start=0, end=None, step=1):
"""Load traj from file, add frame names, extract portion if requested"""
t = T.load(T.absfile(f))
addFrameNames(t, trajIndex)
e = end or len(t)
if start or end or (step != 1):
t = t.takeFrames(range(start, e, step))
return t
def __init__(self, outFolder='.', verbose=1):
"""
@param outFolder: folder for output (default: .)
@type outFolder: str
@param verbose: write intermediary files (default: 1)
@type verbose: 1|0
"""
self.outFolder = T.absfile(outFolder)
self.verbose = verbose
self.prepareFolders()
def writeReceptor(self, fname, ter=0 ):
"""
Write receptor to pdb without TER statement (unless removeTer!=0).
@param fname: output file name
@type fname: str
@param ter: option for how to treat the TER statement::
- 0, don't write any TER statements (default)
- 1, restore original TER statements
- 2, put TER between all detected chains
@type ter: 0|1|2
"""
self.rec().writePdb( t.absfile( fname), ter )
def get_local(self, existing=0):
"""
Return a valid, absolute path. Either the existing original or with
all substitutions for which environment variables exist.
This function is time consuming (absfile - os.realpath is the culprit).
@param existing: don't return a non-existing path
@type existing: 0|1
@return: valid absolute path in current environment
@rtype: str
@raise LocalPathError: if existing==1 and no existing path can be
constructed via environment variables
"""
if self.fragments:
result = os.path.join(*[f[0] for f in self.fragments])
else:
result = ''
result = T.absfile(result)
if os.path.exists(result):
return result
substitutions = self.get_substitution_dict()
result = ''
for abs, env in self.fragments:
if env:
result += substitutions.get(env, abs)
else:
result += abs
result = T.absfile(result)
if existing and not os.path.exists(result):
raise LocalPathError, "Can't construct existing path from %s."%\
self.formatted()
return result
def writeComplex(self, fname, ter=0):
"""
Write single pdb containing both receptor and ligand
separated by END but not TER (unless ter!=0).
@param fname: filename of pdb
@type fname: str
@param ter: option for how to treat the TER statement::
- 0, don't write any TER statements (default)
- 1, restore original TER statements
- 2, put TER between all detected chains
"""
self.model().writePdb( t.absfile( fname ), ter )
def writeFasta( self, frecords, fastaOut ):
"""
Create fasta file for given set of records.
@param frecords: list of Bio.Blast.Records
@type frecords: [Bio.Blast.Record]
@param fastaOut: file name
@type fastaOut: str
"""
f = open( T.absfile(fastaOut), 'w' )
for r in frecords:
f.write( r.format('fasta') ) ## note better use direct SeqIO
f.close()
def writeFasta(self, frecords, fastaOut):
"""
Create fasta file for given set of records.
@param frecords: list of Bio.Blast.Records
@type frecords: [Bio.Blast.Record]
@param fastaOut: file name
@type fastaOut: str
"""
f = open(T.absfile(fastaOut), 'w')
for r in frecords:
f.write(r.format('fasta')) ## note better use direct SeqIO
f.close()
def tofile( self, fname ):
if not self.resmap:
self.prepare()
fname = T.absfile( fname )
f = open( fname, 'w' )
f.write('! charge file generated by Biskit.delphi.DelphiCharges\n')
f.write('atom__resnumbc_charge_\n')
try:
for resname, akeys in self.resmap.items():
f.write( self.manyres2delphi( akeys ) )
finally:
f.close()
def setupJobs(self):
"""
Prepare the job dictionnary for 'ModelSlave'
@return: input informations for modeller for each project
@rtype: {{str}}
"""
r = {}
for f in self.folders:
modeller_input = {}
modeller_input['outFolder'] = T.absfile(f)
modeller_input['fastaTarget'] = \
self.__dir_or_none( f, self.fastaTarget )
modeller_input['f_pir'] = self.__dir_or_none(f, self.f_pir)
modeller_input['template_folder'] = \
self.__dir_or_none( f, self.template_folder )
modeller_input['starting_model'] = self.starting_model
modeller_input['ending_model'] = self.ending_model
r[T.absfile(f)] = modeller_input
return r
def tofile(self, fname):
if not self.resmap:
self.prepare()
fname = T.absfile(fname)
f = open(fname, 'w')
f.write('! charge file generated by Biskit.delphi.DelphiCharges\n')
f.write('atom__resnumbc_charge_\n')
try:
for resname, akeys in self.resmap.items():
f.write(self.manyres2delphi(akeys))
finally:
f.close()
def setupJobs(self):
"""
Prepare the job dictionnary for 'ModelSlave'
@return: input informations for modeller for each project
@rtype: {{str}}
"""
r = {}
for f in self.folders:
modeller_input = {}
modeller_input['outFolder'] = T.absfile(f)
modeller_input['fastaTarget'] = \
self.__dir_or_none( f, self.fastaTarget )
modeller_input['f_pir'] = self.__dir_or_none( f, self.f_pir )
modeller_input['template_folder'] = \
self.__dir_or_none( f, self.template_folder )
modeller_input['starting_model'] = self.starting_model
modeller_input['ending_model'] = self.ending_model
r[T.absfile(f)] = modeller_input
return r
def findLeaprc( self, ff ):
"""
Guess full path to an existing leaprc file name or fragment of it.
We first take the file as is, then look in AMBERHOME, then look
in AMBERHOME/dat/leap/cmd.
@param ff: forcefield code (leaprc file ending, e.g. 'ff99', 'ff01')
OR leaprc file name (e.g, 'leaprc.f99')
OR leaprc path witin $AMBERHOME
OR leaprc path
@type ff: str
@return: full path to an existing leaprc file
@rtype: str
@raise: LeapError, if no existing file can be found
"""
if P.exists( T.absfile(ff) ):
return T.absfile(ff)
amberhome = self.exe.env['AMBERHOME']
## interpret ff as file ending ('ff99', 'ff03', etc)
r = P.join( amberhome, self.LEAPRC_PATH, self.LEAPRC + ff )
if P.exists( r ):
return r
## interpret ff as file name (e.g. 'leaprc.ff99')
r = P.join( amberhome, self.LEAPRC_PATH, ff )
if P.exists( r ):
return r
## interpret ff as path within AMBERHOME ('dat/leap/cmd/leaprc.f99')
r = P.join( amberhome, ff )
if P.exists( r ):
return r
raise LeapError,\
'Could not find Forcefield definition %s. ' % ff +\
'Check exe_tleap.dat or provide an explicit leaprc parameter!'
def __init__(self, fname, outPath='', chainIdOffset=0,
capBreaks=0, chainMask=0, log=None ):
"""
@param fname: pdb filename
@type fname: str
@param outPath: path for log file
@type outPath: str
@param chainIdOffset: start chain numbering at this offset
@type chainIdOffset: int
@param capBreaks: add ACE and NME to N- and C-term. of chain breaks [0]
@type capBreaks: 0|1
@param chainMask: chain mask for overriding the default sequence identity [None]
@type chainMask: [1|0]
@param log: LogFile object
@type log: object
"""
self.pdb = Structure(fname);
self.fname = fname
self.outPath = T.absfile( outPath )
self.chainIdOffset = chainIdOffset
self.capBreaks = capBreaks
self.log = LogFile( T.absfile(outPath)+'/' + self.pdbname()+'.log')
if log:
self.log = log
self.chains = self.pdb.peptide_chains
self.counter = -1
self.threshold = 0.9 # sequence identity between multiple copies in PDB
self._expressionCheck(
"[^\n].*[Hh][Oo][Mm][Oo].?[Dd][Ii][Mm][eE][Rr].*\n", 'HOMODIMER')
self._expressionCheck("[^\n].*[Tt][Rr][Ii][Mm][Ee][Rr].*\n", 'TRIMER')
self._hetatomCheck()
self.log.add("Separate chains: \n------------------")
self._removeDuplicateChains(chainMask) # keep only one copy of molecule
self._separateChainBreaks()
self._assign_seg_ids() # new segment id for each chain
def writeLigand(self, fname, ter=0 ):
"""
Write transformed ligand to pdb file. Remove TER record for
xplor usage (unless removeTer!=0).
@param fname: output filename
@type fname: str
@param ter: option for how to treat the TER statement::
- 0, don't write any TER statements (default)
- 1, restore original TER statements
- 2, put TER between all detected chains
@type ter: 0|1|2
"""
pdb = self.lig()
pdb.writePdb( t.absfile( fname ), ter )
def get_local( self, existing=0 ):
"""
Return a valid, absolute path. Either the existing original or with
all substitutions for which environment variables exist.
This function is time consuming (absfile - os.realpath is the culprit).
@param existing: don't return a non-existing path
@type existing: 0|1
@return: valid absolute path in current environment
@rtype: str
@raise LocalPathError: if existing==1 and no existing path can be
constructed via environment variables
"""
result = string.join( [ f[0] for f in self.fragments ], '' )
result = T.absfile( result )
if os.path.exists( result ):
return result
substitutions = self.get_substitution_dict()
result = ''
for abs, env in self.fragments:
if env:
result += substitutions.get( env, abs )
else:
result += abs
result = T.absfile( result )
if existing and not os.path.exists( result ):
raise LocalPathError, "Can't construct existing path from %s."%\
self.formatted()
return result
def saveXLog(self, fname):
"""
Save the content of the XPlor log file to a new file.
@param fname: target file name
@type fname: str
@raise XPlorerError: if logLines is empty (Xplor hasn't been run)
"""
if not self.logLines:
raise XplorerError('Xplor log file is (yet) empty.')
f = open(T.absfile(fname), 'w')
f.writelines(self.logLines)
f.close()
def createHexPdb_single(model, fout=None):
"""
Write PDB of one structure for hex.
@param model: model
@type model: PDBModel
@param fout: out file name (default: pdbCode + _hex.pdb)
@type fout: str
@return: file name of result PDB
@rtype: str
"""
fout = fout or model.pdbCode + '_hex.pdb'
fout = t.absfile(fout)
model.writePdb(fout)
return fout
def createHexPdb_single( model, fout=None ):
"""
Write PDB of one structure for hex.
@param model: model
@type model: PDBModel
@param fout: out file name (default: pdbCode + _hex.pdb)
@type fout: str
@return: file name of result PDB
@rtype: str
"""
fout = fout or model.pdbCode + '_hex.pdb'
fout = t.absfile( fout )
model.writePdb( fout )
return fout
def __init__(self, outFolder='.', alignment=None, verbose=1):
"""
@param outFolder: base folder
@type outFolder: str
@param alignment: path to alignment file in non-default location
@type alignment: str
@param verbose: write intermediary files (default: 0)
@type verbose: 1|0
"""
self.outFolder = T.absfile( outFolder )
self.verbose = verbose
self.f_aln = alignment or self.outFolder + self.F_INPUT_ALNS
self.sequences_name=["target"]
#: will hold result dict after go()
self.result = None
def processTrajs( self ):
"""
Extract reference model and member trajectories from rec, lig, and
com trajectories. Identify outlier member trajectories, if requested.
"""
## free rec
self.ref_frec = self.nameRef( self.rec )
t, self.ex_frec, self.members_frec = self.loadTraj(
self.rec, self.ex_frec, self.ref_frec )
n_rec_members = t.n_members
self.cr = self.cr or range( t.ref.lenChains( breaks=0 ) )
del t
## free lig
self.ref_flig = self.nameRef( self.lig )
t, self.ex_flig, self.members_flig = self.loadTraj(
self.lig, self.ex_flig, self.ref_flig )
n_lig_members = t.n_members
del t
## complex
fname = T.stripSuffix( T.absfile( self.com, resolveLinks=0 ) )
self.ref_com = fname + '_ref.complex'
self.ref_blig= fname + '_blig.model'
self.ref_brec= fname + '_brec.model'
t, self.ex_com, self.members_com = self.loadTraj(
self.com, self.ex_com )
n_com_members = t.n_members
self.cl = self.cl or MU.difference( range(t.ref.lenChains()), self.cr)
rec = t.ref.takeChains( self.cr, breaks=0 )
lig = t.ref.takeChains( self.cl, breaks=0 )
del t
self.dumpMissing( Complex( rec, lig ), self.ref_com )
self.dumpMissing( rec, self.ref_brec )
self.dumpMissing( lig, self.ref_blig )
self.equalizeMemberCount( n_rec_members, n_lig_members, n_com_members )
if self.jack: self.prepareJackknife()
def test_TemplateCleaner(self):
"""Mod.TemplateCleaner test"""
import glob
self.c = TemplateCleaner( self.outfolder, log=self.l)
inp_dic = modUtils.parse_tabbed_file(
T.absfile( self.outfolder + '/templates/nr/chain_index.txt' ) )
self.c.process_all( inp_dic )
if self.local:
print 'TemplateCleaner log file written to: %s'% self.f_out
globals().update( locals() )
## check that cleaned pdbs have been written
f_cleaned = glob.glob(self.outfolder+ '/templates/nr_cleaned/*pdb')
self.assert_( len(f_cleaned) > 0 )
def __init__( self, fdefault, fuser, createmissing=False, verbose=1 ):
"""
@param fdefault: default configuration file
@type fdedault: str
@param fuser: user configuration file
@type fuser: str
@param createmissing: create user config file if missing
@type createmissing: bool
@param verbose: verbosity level (default: 1)
@type verbose: 1|0
"""
self.verbose = verbose
self.fdefault = fdefault
self.fuser = fuser
self.createmissing = createmissing
self.fusermissing = not os.path.exists( T.absfile(fuser) )
self.settings = [] #: will hold extracted Setting's
def __is_path( self, o, minLen=3 ):
"""
Check whether an object is a path string (existing or not).
@param minLen: minimal length of string o to be counted as path
@type minLen: int
@return: 1|0
@rtype: int
"""
r = ( type( o ) == str and o.find('/') != -1 and len(o) >= minLen\
and o.find(':') == -1 )
if r:
try:
s = T.absfile( o )
return 1
except:
return 0
return 0
def __validPath( self, v ):
"""
@param v: potential path name
@type v: str
@return: validated absolute Path
@rtype : str
@raise InvalidPath: if path is not found
"""
try:
v = T.absfile( v )
if not v or not os.path.exists( v ):
raise InvalidPath, 'invalid path %r' % v
return v
except InvalidPath, e:
raise
def createHexPdb( modelDic, fout=None ):
"""
Write pdb for hex with models separated by MODEL%i/ENDMODEL
@param modelDic: dictionary mapping an integer to each model
@type modelDic: dict {int:PCRModel}
@param fout: output name, default is pdbCode + _hex.pdb
@type fout: str
@return: file name of result PDB
@rtype: str
"""
fout = fout or modelDic[1].pdbCode + '_hex.pdb'
fout = t.absfile( fout )
## open new file
out = open(fout, 'w')
## fetch name for temporary file
tmpFile = tempfile.mktemp('_pcr2hex.pdb')
numbers = modelDic.keys()
numbers.sort()
for n in numbers:
## write temporary pdb and open it
modelDic[ n ].writePdb( tmpFile )
pdb_temp = open( tmpFile )
out.write("MODEL%6i\n" % n)
lines = pdb_temp.readlines() # get all lines
for line in lines:
if line[:3] <> 'END': # filter out END
out.write(line)
out.write("ENDMDL\n")
## remove temporary file
pdb_temp.close()
os.remove( tmpFile )
out.write("END")
out.close()
return fout