pKaTool/pKacalc_interface.py
def construct_empty_matrix(self):
        """Construct an empty matrix and save it"""
        self.matrix={}
        for group in self.groups:
            if not self.matrix.has_key(group):
                self.matrix[group]={}
            for group2 in self.groups:
                self.matrix[group][group2]=[0.0,0.0,0.0,0.0]
        #
        # Save it
        #
        import os
        pdbfilename_short=os.path.split(self.pdbfilename)[1]
        pKa_instance=self.calcs[pdbfilename_short]['instance']
        pKa_instance.matrix=self.matrix.copy()
        pKa_instance.write_matrix(pKa_instance.matrix_file)
        return
Construct an empty matrix and save it
Construct an empty matrix and save it
Construct an empty matrix and save it
def construct_empty_matrix(self):
        self.matrix={}
        for group in self.groups:
            if not self.matrix.has_key(group):
                self.matrix[group]={}
            for group2 in self.groups:
                self.matrix[group][group2]=[0.0,0.0,0.0,0.0]
         Save it
        import os
        pdbfilename_short=os.path.split(self.pdbfilename)[1]
        pKa_instance=self.calcs[pdbfilename_short]['instance']
        pKa_instance.matrix=self.matrix.copy()
        pKa_instance.write_matrix(pKa_instance.matrix_file)
        return
def construct_empty_matrix ( self ) : self . matrix = { } for group in self . groups : if not self . matrix . has_key ( group ) : self . matrix [ group ] = { } for group2 in self . groups : self . matrix [ group ] [ group2 ] = [ 0.0 , 0.0 , 0.0 , 0.0 ] import os pdbfilename_short = os . path . split ( self . pdbfilename ) [ 1 ] pKa_instance = self . calcs [ pdbfilename_short ] [ 'instance' ] pKa_instance . matrix = self . matrix . copy ( ) pKa_instance . write_matrix ( pKa_instance . matrix_file ) return
Construct an empty matrix and save it
Construct an empty matrix and save it
"""Construct an empty matrix and save it""" # # Save it #
self