How to use the pdb2pqr.propka30.Source.lib.residueList function in pdb2pqr

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github Electrostatics / apbs-pdb2pqr / pdb2pqr / propka30 / Source / chain.py View on Github external
def appendBasicResidues(self, basic_residues, pka_residues):
        """
        Creates and returns a list for base-backbone interactions
        """
        basic_residue_list = lib.residueList("bases")
        for residue in self.residues:
            if residue.resName in basic_residue_list:
                basic_residues.append(residue)
                pka_residues.append(residue)
github Electrostatics / apbs-pdb2pqr / pdb2pqr / propka30 / Source / protein.py View on Github external
def setupReferenceLists(self):
        """ 
        setup lists with references to residues and atoms needed to calculate pKa values
        lists: residue_dictionary
               NHlist
               COlist
               propka_residues
        """
        # initializing empty dictionary
        self.residue_dictionary = {}
        for key in lib.residueList("propka1"):
            self.residue_dictionary[key] = []
        self.residue_dictionary['ION'] = []

        for chain in self.chains:
            # make list with N-H & C=O fragments
            chain.appendToBackBoneLists(self.NHlist, self.COlist)

            # setup the residue dictionary with references to all residues
            chain.appendToResidueDictionary(self.residue_dictionary)

            # residues with propka interactions,
            # IMPORTANT, this list is assumed to be ordered according to resNumb to loop ver pairs
            chain.appendPropkaResidues(self.propka_residues)

        return
github Electrostatics / apbs-pdb2pqr / pdb2pqr / propka30 / Source / output.py View on Github external
def getDeterminantSection(protein, verbose=False):
    """
    prints out the pka-section of the result
    """
    # getting the same order as in propka2.0
    residue_list = lib.residueList("propka1")
    str = "%s\n" % (getDeterminantsHeader())

    # printing determinants
    for chain in protein.chains:
        for residue_type in residue_list:
            for residue in chain.residues:
                if residue.resName == residue_type:
                    str += "%s\n" % (residue.getDeterminantString())

    # Add a warning in case of coupled residues
    if protein.coupled_residues:
        str += "%s\n" % (getTheLine())
        str += "  Residues that are found to be 'coupled', i.e. titrates together, has been marked by '*' in the above\n"
        str += "  section. Please rerun PropKa with the --display-coupled-residues option for detailed information.\n"

    return str
github Electrostatics / apbs-pdb2pqr / pdb2pqr / propka30 / Source / output.py View on Github external
def getSummarySection(protein, verbose=False):
    """
    prints out the pka-section of the result
    """
    # getting the same order as in propka2.0
    residue_list = lib.residueList("propka1")
    str = "%s\n" % (getSummaryHeader())
    # printing pKa summary
    for chain in protein.chains:
        for residue_type in residue_list:
            for residue in chain.residues:
                if residue.resName == residue_type:
                    str += "%s\n" % (residue.getSummaryString())

    return str
github Electrostatics / apbs-pdb2pqr / pdb2pqr / propka30 / Source / chain.py View on Github external
def printDeterminants(self):
        """
        prints the resulting pKa values and determinants to stdout
        """
        # Get same order as propka2.0
        residue_list = lib.residueList("propka1")
        for residue_type in residue_list:
            for residue in self.residues:
                if residue.resName == residue_type:
                    pka_print("%s" % (residue.getDeterminantString()))
github Electrostatics / apbs-pdb2pqr / pdb2pqr / propka30 / Source / protein.py View on Github external
def calculateAveragePKA(self, version=None, options=None):
        """ 
        Calculates the pKa values of each configuration and averages them
        """
        # initializing dictionaries for making averages, key = 'residue.label'
        pkas = {}
        Nmass = {}
        Emass = {}
        Nlocl = {}
        Elocl = {}
        determinants = {}
        number_of_configurations = len(self.configurations)
        # setting up list for 'propka1 pka residues'
        pka_residues = []
        for resName in lib.residueList("propka1"):
            pka_residues.extend(self.residue_dictionary[resName])
        # initializing dictionaries for making averages, key = 'configuration label'
        for residue in pka_residues:
            key = residue.label
            pkas[key] = {}
            Nmass[key] = {}
            Emass[key] = {}
            Nlocl[key] = {}
            Elocl[key] = {}
            # initializing dictionary for making averages, key = 'determinant.label'
            determinants[key] = [{}, {}, {}]

        # perform pKa calulation on each configuration and add pKa properties to dictionaries
        for key in self.configurations:
            self.setConfiguration(key=key, options=options)
            self.calculateConfigurationPKA(version=version, options=options)