def update(val):
"""update state point from sliders, solve, and replot"""
if tstar_slider:
w.lb = 1 / tstar_slider.val
w.sigma = args.sigma
w.rpm_potential()
rhoz = 10**rhoz_slider.val
rhos = 10**rhos_slider.val if rhos_slider else rhos_init
solve(rhoz, rhos)
replot()
def update(val):
"""update state point from sliders, solve, and replot"""
if tstar_slider:
w.lb = 1 / tstar_slider.val
w.sigma = args.sigma
w.rpm_potential()
rhoz = 10**rhoz_slider.val
rhos = 10**rhos_slider.val if rhos_slider else rhos_init
solve(rhoz, rhos)
replot()
w.rho[2] = rhos
else: # add solvent to make up to total hard sphere density
w.rho[2] = rho - rhoz
if args.exp:
w.hs_potential()
w.msa_solve()
w.save_reference()
if not args.dump:
s = str(w.closure_name, 'utf-8').strip()
print('rho = %g \thard spheres \t%s error = %g' % (np.sum(w.rho), s, w.error))
args.msa = True
for i in range(args.nwarm):
w.lb = (i + 1.0) / args.nwarm * (1.0 / eval(args.tstar))
w.rpm_potential(args.ushort)
if w.verbose: w.write_params()
if args.msa:
w.msa_solve()
else:
w.hnc_solve()
if not args.dump:
s = str(w.closure_name, 'utf-8').strip()
print('rhoz = %g \trho = %g \tlb = %g \tkappa = %g \t%s error = %g' %
(w.rho[0]+w.rho[1], np.sum(w.rho), w.lb, w.kappa, s, w.error))
if args.exp:
w.exp_refine()
if not args.dump:
s = str(w.closure_name, 'utf-8').strip()
print('rhoz = %g \trho = %g \tlb = %g \tkappa = %g \t%s error = %g' %
if args.solvated:
if len(diam) == 2: diam.append(0.5*(diam[0] + diam[1]))
w.diam[0, 2] = 0.5*(diam[0] + diam[2])
w.diam[1, 2] = 0.5*(diam[1] + diam[2])
w.diam[2, 2] = diam[2]
# Over-write pairwise diameters for non-additivity
if len(diam) == 4: w.diam[0, 1] = diam[3]
if len(diam) == 5: w.diam[0, 2] = w.diam[1, 2] = diam[4]
if len(diam) == 6: w.diam[1, 2] = diam[5]
w.sigma = args.sigma
w.rpm_potential()
rhoz_init = eval(args.rhoz.replace('^', '**')) # total charged species density
rhos_init = eval(args.rhos.replace('^', '**')) # added solvent density
def solve(rhoz, rhos):
"""solve the structure at the given densities"""
w.rho[0] = rhoz/2
w.rho[1] = rhoz/2
if args.solvated:
w.rho[2] = rhos
w.hnc_solve()
if w.return_code: exit()
def selector(individual):
"""return a list according to (hnn, hzz) and (h00, h01) representations"""
ctcdat = list(data[i][3] for i in range(len(data)))
compdat = list(data[i][5] for i in range(len(data)))
from oz import wizard as w
w.ng = 8192
w.ncomp = 2
w.deltar = 0.01
w.initialise()
w.lb = lb = 0.71 / 0.425
w.sigma = 1.0
w.kappa = -1.0
w.rpm_potential()
w.write_params()
npt = 41
rholo = 0.0005
rhohi = 0.2
lrlo = m.log(rholo)
lrhi = m.log(rhohi)
x = []
y = [[] for i in range(6)]
print('\nBe patient...this takes a while to run!\n\n')
else: # use --rhos setting here if --add is selected
w.rho[2] = rhos
if args.exp:
w.hs_potential()
w.msa_solve()
w.save_reference()
if not args.dump:
s = str(w.closure_name, 'utf-8').strip()
print('rho = %g \thard spheres \t%s error = %g' %
(np.sum(w.rho), s, w.error))
args.msa = True
for i in range(args.nwarm):
w.lb = (i + 1.0) / args.nwarm * (1.0 / eval(args.tstar))
w.rpm_potential(args.ushort)
if w.verbose: w.write_params()
if args.msa:
w.msa_solve()
else:
w.hnc_solve()
if not args.dump:
s = str(w.closure_name, 'utf-8').strip()
print('rhoz = %g \trho = %g \tlb = %g \tkappa = %g \t%s error = %g' %
(w.rho[0] + w.rho[1], np.sum(w.rho), w.lb, w.kappa, s, w.error))
if args.exp:
w.exp_refine()
if not args.dump:
s = str(w.closure_name, 'utf-8').strip()
print('rhoz = %g \trho = %g \tlb = %g \tkappa = %g \t%s error = %g' %