//This calculates the potential energy of an Alavi Hydrogen at a particular centre of mass position and orientation double CoulombPotential(interfaceStor *interface, H2_orient *lin_mol) { double potential, q_centre, q_mol, V_ceil; VECT zeroVec; zeroVec.DIM(3); zeroVec.COOR(0) = 0.0; zeroVec.COOR(1) = 0.0; zeroVec.COOR(2) = 0.0; q_centre = interface->potential->centreCharge; q_mol = interface->potential->molCharge; V_ceil = interface->potential->coulombPotentialCeil; potential = CoulombEng(zeroVec, q_centre, *(lin_mol->CM), q_mol); //potential =0.0; if (fabs(potential) > fabs(V_ceil)) { potential = V_ceil; } return potential; }