def calculatePKA(self, version=None, options=None):
"""
Calculates the pKa values, average if there are more than one configuration
"""
# create a default version if not provided
if version == None:
import version
version = version.makeVersion(label=options.version_label)
if len(self.configurations) == 1:
# found only one configuration in pdbfile
self.calculateConfigurationPKA(version=version, options=options)
else:
# found multiple configurations in pdbfile
self.calculateAveragePKA(version=version, options=options)
# Check for coupled residues
coupled_residues.identify_coupled_residues(self, options=options)
# signalling that the pKa values are available for this protein.
self.status['done pka'] = True
# printing our averaged total pKa values
if options.verbose == True:
output.printResult(self)
return
def calculatePKA(self, version=None, options=None):
"""
Calculates the pKa values, average if there are more than one configuration
"""
# create a default version if not provided
if version == None:
import version
version = version.makeVersion(label=options.version_label)
if len(self.configurations) == 1:
# found only one configuration in pdbfile
self.calculateConfigurationPKA(version=version, options=options)
else:
# found multiple configurations in pdbfile
self.calculateAveragePKA(version=version, options=options)
# Check for coupled residues
coupled_residues.identify_coupled_residues(self, options=options)
# signalling that the pKa values are available for this protein.
self.status['done pka'] = True
# printing our averaged total pKa values
if options.verbose == True:
output.printResult(self)
return
def printResult(self):
"""
Prints all the resulting output from determinants and down
"""
output.printResult(self)
def printResult(self):
"""
Prints all the resulting output from determinants and down
"""
output.printResult(self)