pKaTool/pKa_system_wrapper.py
def report_errors(self,include_activity=0,no_deprotonated=None, no_groups=0, no_acids=None, no_bases=None):
        """Writes current errors to the report file"""

        # get errors of current fit
        errors = self.get_errors(include_activity=include_activity)

        # generate output line for report 
        line = ''
        # residues
        for i in range(len(self.all_residues)):
            line+= '%4s(%4s) '%(self.all_residues[i],self.all_a_bs[i])
        # number of groups
        line+='%2d '%no_groups
        # number of acids/bases
        if not no_acids==None:
            line+='%2d '%no_acids
        if not no_bases==None:
            line+='%2d '%no_bases
        # number of deprotonated groups
        if not no_deprotonated == None: 
            line+='%2d '%no_deprotonated
        else:
            line+=' - '
        # errors
        avr_error = 0.0
        for e in errors:
            line += '%8.5f '%e
            avr_error+=float(e)
        avr_error = avr_error/len(errors)
        
        line += '%8.5f '%avr_error
        line+='\n'
        # write output line
        self.report.write(line)
        self.report.flush()
        return
Writes current errors to the report file
Writes current errors to the report file
Writes current errors to the report file
def report_errors(self,include_activity=0,no_deprotonated=None, no_groups=0, no_acids=None, no_bases=None):
        errors = self.get_errors(include_activity=include_activity)
        line = ''
        for i in range(len(self.all_residues)):
            line+= '%4s(%4s) '%(self.all_residues[i],self.all_a_bs[i])
        line+='%2d '%no_groups
        if not no_acids==None:
            line+='%2d '%no_acids
        if not no_bases==None:
            line+='%2d '%no_bases
        if not no_deprotonated == None: 
            line+='%2d '%no_deprotonated
        else:
            line+=' - '
        avr_error = 0.0
        for e in errors:
            line += '%8.5f '%e
            avr_error+=float(e)
        avr_error = avr_error/len(errors)
        line += '%8.5f '%avr_error
        line+='\n'
        self.report.write(line)
        self.report.flush()
        return
def report_errors ( self , include_activity = 0 , no_deprotonated = None , no_groups = 0 , no_acids = None , no_bases = None ) : errors = self . get_errors ( include_activity = include_activity ) line = '' for i in range ( len ( self . all_residues ) ) : line += '%4s(%4s) ' % ( self . all_residues [ i ] , self . all_a_bs [ i ] ) line += '%2d ' % no_groups if not no_acids == None : line += '%2d ' % no_acids if not no_bases == None : line += '%2d ' % no_bases if not no_deprotonated == None : line += '%2d ' % no_deprotonated else : line += ' - ' avr_error = 0.0 for e in errors : line += '%8.5f ' % e avr_error += float ( e ) avr_error = avr_error / len ( errors ) line += '%8.5f ' % avr_error line += '\n' self . report . write ( line ) self . report . flush ( ) return
Writes current errors to the report file
Writes current errors to the report file
"""Writes current errors to the report file""" # get errors of current fit # generate output line for report  # residues # number of groups # number of acids/bases # number of deprotonated groups # errors # write output line
self
include_activity
no_deprotonated
no_groups
no_acids
no_bases