pKaTool/pKa_system.py
def E2dist(self,E,energies=None):
        """
        # convert an electrostatic interaction energy to a distance
        # Units: E(kT), dist: A
        If energies==1, then we do not convert the energy"""
        #
        # Check if we should return energies
        #
        import math
        if energies:
            return E
        #
        # No, return distances
        #
        E=abs(E) # the sign doesn't matter
        if E>0.001:
            #
            # Look in Tynan-Connolly and Nielsen, Protein Science: Re-Designing protein pKa values
            # for details on the formula below
            #
            eps=1.0 # We set eps to 1, and scale distances afterwards
            distance=243.3*math.log(10.0)/(eps*E)
        else:
            distance=1000.0
        return distance

        # convert an electrostatic interaction energy to a distance
        # Units: E(kT), dist: A
        If energies==1, then we do not convert the energy
convert an electrostatic interaction energy to a distance
Units: E(kT), dist: A
If energies==1, then we do not convert the energy
convert an electrostatic interaction energy to a distance Units : E ( kT ) dist : A If energies == 1 then we do not convert the energy
def E2dist(self,E,energies=None):
         Check if we should return energies
        import math
        if energies:
            return E
         No, return distances
        E=abs(E)  the sign doesn't matter
        if E>0.001:
             Look in Tynan-Connolly and Nielsen, Protein Science: Re-Designing protein pKa values
             for details on the formula below
            eps=1.0  We set eps to 1, and scale distances afterwards
            distance=243.3*math.log(10.0)/(eps*E)
        else:
            distance=1000.0
        return distance
def E2dist ( self , E , energies = None ) : import math if energies : return E E = abs ( E ) if E > 0.001 : eps = 1.0 distance = 243.3 * math . log ( 10.0 ) / ( eps * E ) else : distance = 1000.0 return distance
convert an electrostatic interaction energy to a distance
 Units: E(kT), dist: A
If energies==1, then we do not convert the energy
convert an electrostatic interaction energy to a distance Units : E ( kT ) dist : A If energies == 1 then we do not convert the energy
"""
        # convert an electrostatic interaction energy to a distance
        # Units: E(kT), dist: A
        If energies==1, then we do not convert the energy""" # # Check if we should return energies # # # No, return distances # # the sign doesn't matter # # Look in Tynan-Connolly and Nielsen, Protein Science: Re-Designing protein pKa values # for details on the formula below # # We set eps to 1, and scale distances afterwards
self
E
energies