def loadModels( psfName, pdbNames ):
"""
psfName - str, psf file name, same for all pdbs
filenames - [ str, str, ..], set of pdb filenames
filenames with ~, ~user, ../ are expanded to absolute names
-> {1:PCRModel, 2:PCRModel, 3:..}, model dictionary
"""
modelDic = {}
## if only one pdb file, instead of list
if type(pdbNames) is StringType:
pdbNames = [pdbNames]
counter = 0
for f in pdbNames:
counter += 1
model = PCRModel( absfile(psfName), absfile(f) )
# chain id removed by xplor, must be identical to ref complex
model.addChainFromSegid()
model.removeRes( 'TIP3' )
modelDic[ counter ] = model
return modelDic
def loadModels(psfName, pdbNames):
"""
psfName - str, psf file name, same for all pdbs
filenames - [ str, str, ..], set of pdb filenames
filenames with ~, ~user, ../ are expanded to absolute names
-> {1:PCRModel, 2:PCRModel, 3:..}, model dictionary
"""
modelDic = {}
## if only one pdb file, instead of list
if type(pdbNames) is StringType:
pdbNames = [pdbNames]
counter = 0
for f in pdbNames:
counter += 1
model = PCRModel(absfile(psfName), absfile(f))
# chain id removed by xplor, must be identical to ref complex
model.addChainFromSegid()
model.removeRes('TIP3')
modelDic[counter] = model
return modelDic
def dumpModel( m, options, fout ):
if options.has_key('psf'):
m = PCRModel( options['psf'], m )
m.addChainFromSegid( verbose=0 ) # chain id removed by xplor
m.removeRes( 'TIP3' )
m.saveAs( fout )
return m
def dumpModel( m, options, fout ):
if options.has_key('psf'):
m = PCRModel( options['psf'], m )
m.addChainFromSegid( verbose=0 ) # chain id removed by xplor
m.removeRes( 'TIP3' )
m.saveAs( fout )
return m