def process_coeff(self, coeff): epsilon = coeff['epsilon']; sigma = coeff['sigma']; alpha = coeff['alpha']; lj1 = 4.0 * epsilon * math.pow(sigma, 12.0); lj2 = alpha * 4.0 * epsilon * math.pow(sigma, 6.0); return _md.make_wall_force_shift_lj_params(_hoomd.make_scalar2(lj1, lj2), coeff['r_cut']*coeff['r_cut'], coeff['r_extrap']);
def process_coeff(self, coeff): epsilon = coeff['epsilon'] sigma = coeff['sigma'] alpha = coeff['alpha'] lj1 = 27.0 / 4.0 * epsilon * math.pow(sigma, 9.0) lj2 = alpha * 27.0 / 4.0 * epsilon * math.pow(sigma, 6.0) return _hoomd.make_scalar2(lj1, lj2)
def process_coeff(self, coeff): epsilon = coeff['epsilon'] sigma = coeff['sigma'] alpha = coeff['alpha'] lj1 = 1.5 * math.sqrt(3.0) * epsilon * math.pow(sigma, 12.0) lj2 = alpha * 1.5 * math.sqrt(3.0) * epsilon * math.pow(sigma, 4.0) return _hoomd.make_scalar2(lj1, lj2)
def process_coeff(self, coeff): epsilon = coeff['epsilon'] sigma = coeff['sigma'] lj1 = epsilon * sigma**6 / 7560.0 lj2 = epsilon / 6.0 return _azplugins.make_wall_colloid_params( _hoomd.make_scalar2(lj1, lj2), coeff['r_cut']**2, coeff['r_extrap'])
def process_coeff(self, coeff): epsilon = coeff['epsilon'] sigma = coeff['sigma'] # lj coefficients lj1 = (2.0 / 15.0) * epsilon * sigma**9 lj2 = epsilon * sigma**3 return _azplugins.make_wall_lj93_params(_hoomd.make_scalar2(lj1, lj2), coeff['r_cut']**2, coeff['r_extrap'])
def process_coeff(self, coeff): epsilon = coeff['epsilon'] sigma = coeff['sigma'] alpha = coeff['alpha'] lj1 = 4.0 * epsilon * math.pow(sigma, 12.0) #lj2 = alpha * 4.0 * epsilon #* math.pow(sigma, 6.0); #return _hoomd.make_scalar2(lj1, lj2); #lj1 = 4.0 * epsilon #* math.pow(sigma, 12.0); lj2 = alpha * 4.0 * epsilon * math.pow(sigma, 6.0) #return lj1;#_hoomd.make_scalar2(lj1); return _hoomd.make_scalar2(lj1, lj2)
def process_coeff(self, coeff): r_cut = coeff['r_cut'] epsilon = coeff['epsilon'] sigma = coeff['sigma'] alpha = coeff['alpha'] lj1 = 27.0 / 4.0 * epsilon * math.pow(sigma, 9.0) lj2 = alpha * 27.0 / 4.0 * epsilon * math.pow(sigma, 6.0) r_cut_squared = r_cut * r_cut if coeff['mode'] == "shift": energy_shift = True elif coeff['mode'] == "no_shift": energy_shift = False else: hoomd.context.msg.error( "Energy shift mode not set to 'shift' or 'no_shift'") raise RuntimeError("Error creating special pair forces") return _azplugins.make_special_pair_params_lj96( _hoomd.make_scalar2(lj1, lj2), r_cut_squared, energy_shift)
def process_coeff(self, coeff): epsilon = coeff['epsilon'] kappa = coeff['kappa'] return _md.make_wall_yukawa_params(_hoomd.make_scalar2(epsilon, kappa), coeff['r_cut'] * coeff['r_cut'], coeff['r_extrap'])
def process_coeff(self, coeff): epsilon = coeff['epsilon'] sigma = coeff['sigma'] return _md.make_wall_gauss_params(_hoomd.make_scalar2(epsilon, sigma), coeff['r_cut'] * coeff['r_cut'], coeff['r_extrap'])
def process_coeff(self, coeff): k = coeff['k']; r0 = coeff['r0']; # set the parameters for the appropriate type return _hoomd.make_scalar2(k, r0);
def process_coeff(self, coeff): r_cut = coeff['r_cut'] alpha = coeff['alpha'] r_cut_squared = r_cut * r_cut return _hoomd.make_scalar2(alpha, r_cut_squared)
def process_coeff(self, coeff): r_cut = coeff['r_cut']; alpha = coeff['alpha']; r_cut_squared = r_cut * r_cut; return _hoomd.make_scalar2(alpha, r_cut_squared);
def process_coeff(self, coeff): epsilon = coeff['epsilon']; kappa = coeff['kappa']; return _md.make_wall_yukawa_params(_hoomd.make_scalar2(epsilon, kappa), coeff['r_cut']*coeff['r_cut'], coeff['r_extrap']);
def process_coeff(self, coeff): epsilon = coeff['epsilon']; sigma = coeff['sigma']; return _md.make_wall_gauss_params(_hoomd.make_scalar2(epsilon, sigma), coeff['r_cut']*coeff['r_cut'], coeff['r_extrap']);