Ghost/get_dEF.py
def _calc_Efield(self,dCS,dist,angle,atom,charge):
        """Given a change in chemical shift and an angle, calculate the electric field change"""
        cos_angle=math.cos(math.radians(angle))
        val=dCS/(NSP[atom]*e*ppm_au*cos_angle*1E6*-1)
        return val
Given a change in chemical shift and an angle, calculate the electric field change
Given a change in chemical shift and an angle, calculate the electric field change
Given a change in chemical shift and an angle calculate the electric field change
def _calc_Efield(self,dCS,dist,angle,atom,charge):
        cos_angle=math.cos(math.radians(angle))
        val=dCS/(NSP[atom]*e*ppm_au*cos_angle*1E6*-1)
        return val
def _calc_Efield ( self , dCS , dist , angle , atom , charge ) : cos_angle = math . cos ( math . radians ( angle ) ) val = dCS / ( NSP [ atom ] * e * ppm_au * cos_angle * 1E6 * - 1 ) return val
Given a change in chemical shift and an angle, calculate the electric field change
Given a change in chemical shift and an angle calculate the electric field change
"""Given a change in chemical shift and an angle, calculate the electric field change"""
self
dCS
dist
angle
atom
charge