def process_coeff(self, coeff): k = coeff['k']; r0 = coeff['r0']; A = coeff['A']; r_cut = coeff['r_cut']; return hoomd.make_scalar4(k, r0, r_cut, A);
def process_coeff(self, coeff): k = coeff['k'] r0 = coeff['r0'] A = coeff['A'] r_cut = coeff['r_cut'] return hoomd.make_scalar4(k, r0, r_cut, A)
def process_coeff(self, coeff): A = coeff['A']; i = coeff['i']; w = coeff['w']; p = coeff['p']; return hoomd.make_scalar4(hoomd.int_as_scalar(i), A, w, hoomd.int_as_scalar(p));
def process_coeff(self, coeff): D0 = coeff['D0'] alpha = coeff['alpha'] r0 = coeff['r0'] return hoomd.make_walls_morse_params( hoomd.make_scalar4(D0, alpha, r0, 0.0), coeff['r_cut'] * coeff['r_cut'], coeff['r_extrap'])
def process_coeff(self, coeff): er = coeff['er']; f = coeff['f']; ron = coeff['ron']; fer = f/er; shiftA = fer*(2*ron-5*self.r_cut)/math.pow(self.r_cut, 3.0)/math.pow(self.r_cut-ron,2.0); shiftB = fer*(4*self.r_cut-2*ron)/math.pow(self.r_cut, 3.0)/math.pow(self.r_cut-ron,3.0); return hoomd.make_scalar4(fer, ron, shiftA, shiftB);
def process_coeff(self, coeff): epsilon = float(coeff['epsilon']) sigma = float(coeff['sigma']) n = float(coeff['n']) m = float(coeff['m']) mie1 = epsilon * math.pow(sigma, n) * (n / (n - m)) * math.pow( n / m, m / (n - m)) mie2 = epsilon * math.pow(sigma, m) * (n / (n - m)) * math.pow( n / m, m / (n - m)) mie3 = n mie4 = m return hoomd.make_walls_mie_params( hoomd.make_scalar4(mie1, mie2, mie3, mie4), coeff['r_cut'] * coeff['r_cut'], coeff['r_extrap'])
def process_coeff(self, coeff): epsilon = coeff['epsilon']; sigma = coeff['sigma']; ron = 0.9 ron2 = ron*ron; A12 = (13*ron-16*self.r_cut)/math.pow(self.r_cut, 14.0)/math.pow(self.r_cut-ron,2.0); B12 = (15*self.r_cut-13*ron)/math.pow(self.r_cut, 14.0)/math.pow(self.r_cut-ron,3.0); A6 = (7*ron-10*self.r_cut)/math.pow(self.r_cut, 8.0)/math.pow(self.r_cut-ron,2.0); B6 = (9*self.r_cut-7*ron)/math.pow(self.r_cut, 8.0)/math.pow(self.r_cut-ron,3.0); lj1 = 4.0 * epsilon * math.pow(sigma, 12.0); lj2 = 4.0 * epsilon * math.pow(sigma, 6.0); shiftA = (12.0*lj1*A12-6.0*lj2*A6); shiftB = (12.0*lj1*B12-6.0*lj2*B6); return hoomd.make_scalar4(lj1, lj2, shiftA, shiftB);
def process_coeff(self, coeff): k = coeff['k'] r0 = coeff['r0'] lj1 = 4.0 * coeff['epsilon'] * math.pow(coeff['sigma'], 12.0) lj2 = 4.0 * coeff['epsilon'] * math.pow(coeff['sigma'], 6.0) return hoomd.make_scalar4(k, r0, lj1, lj2)
def process_coeff(self, coeff): k = coeff['k']; r0 = coeff['r0']; lj1 = 4.0 * coeff['epsilon'] * math.pow(coeff['sigma'], 12.0); lj2 = 4.0 * coeff['epsilon'] * math.pow(coeff['sigma'], 6.0); return hoomd.make_scalar4(k, r0, lj1, lj2);
def process_coeff(self, coeff): k = coeff["k"] r0 = coeff["r0"] lj1 = 4.0 * coeff["epsilon"] * math.pow(coeff["sigma"], 12.0) lj2 = 4.0 * coeff["epsilon"] * math.pow(coeff["sigma"], 6.0) return hoomd.make_scalar4(k, r0, lj1, lj2)