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def __init__(self, atom):
Group.__init__(self,atom)
self.type = 'O2'
self.residue_type = 'O2'
info('Found O2 group:', atom)
return
def __init__(self, atom):
Group.__init__(self,atom)
self.type = 'OP'
self.residue_type = 'OP'
info('Found OP group:', atom)
return
def __init__(self, atom):
Group.__init__(self, atom)
# set the charge and determine type (acid or base)
self.charge = atom.charge
if self.charge <0:
self.type = 'ALG'
self.residue_type = 'ALG'
elif self.charge > 0:
self.type = 'BLG'
self.residue_type = 'BLG'
else:
raise Exception('Unable to determine type of ligand group - charge not set?')
# check if marvin model pka has been calculated
# this is not true if we are reading an input file
if atom.marvin_pka:
self.model_pka = atom.marvin_pka
def __init__(self, atom):
Group.__init__(self,atom)
self.type = 'CG'
self.residue_type = 'CG'
info('Found CG group:', atom)
return
def __init__(self, atom):
Group.__init__(self,atom)
self.type = 'N32'
self.residue_type = 'N32'
info('Found N32 group:', atom)
return
def __init__(self, atom):
Group.__init__(self,atom)
self.type = 'OCO'
self.residue_type = 'OCO'
info('Found OCO group:', atom)
return
def __init__(self, atom):
Group.__init__(self,atom)
self.type = 'BBN'
self.residue_type = 'BBN'
def __init__(self, atom):
Group.__init__(self,atom)
self.type = 'NAR'
self.residue_type = 'NAR'
info('Found NAR group:', atom)
return
def __init__(self, atom):
Group.__init__(self, atom)
self.type = 'LG'
self.residue_type = 'LG'
# info('Non-titratable ligand group',atom)
return