Exemple #1
0
    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
Exemple #2
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    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
Exemple #3
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 def printResult(self):
     """ 
     Prints all the resulting output from determinants and down
     """ 
     output.printResult(self)
Exemple #4
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 def printResult(self):
     """ 
     Prints all the resulting output from determinants and down
     """
     output.printResult(self)