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 = 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']);