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):
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)
