def find_e10_blend(cas, BOB, spids, propvec):
# E10 merit in this BOB
e10comp = {'64-17-5': 0.1, BOB: 0.9}
x = get_xvec(e10comp, spids)
x = volume_to_other(x, propvec, 'MOLE')
ME10 = eval_merit(x, propvec)
fsq = lambda vf: (comp_mf(cas, BOB, spids, propvec, vf) - ME10)**2
vf = 0.3
res = minimize(fsq, vf, method='Nelder-Mead')
print("Residual: {}".format(res.fun))
vfrac_E10_equiv = res.x[0]
if res.success and res.fun < 1.0e-5:
return ME10, vfrac_E10_equiv
else:
return ME10, None
def comp_mf(cas, BOB, spids, propvec, vf):
thiscomp = {cas: vf, BOB: (1 - vf)}
x = get_xvec(thiscomp, spids)
x = volume_to_other(x, propvec, 'MOLE')
M = eval_merit(x, propvec)
return M
mf_knom = []
mf_knom_idx = []
isamp = 0
comp_25 = []
comp_50 = []
comp_75 = []
comp_name = []
comp_idx = []
comp_samples = []
for c, nm in zip(cas_list, nm_list):
if len(c) > 0:
print(" c = {}".format(c))
comp = {c: 0.1, 'BOB-1': 0.9}
# comp = {c:1.0, 'BOB-1':0.0}
x = get_xvec(comp, spids)
x = volume_to_other(x, propvec, 'MOLE')
print("mole fracs: {}".format(x))
ron = blend_linear_vec(x, propvec, 'RON')
print("Mixture RON: {}".format(ron))
ron = blend_fancy_vec(x, propvec, 'RON')
print("Fancy Mixture RON: {}".format(ron))
sen = blend_fancy_vec(x, propvec, 'S')
print("{} Fancy Mixture S: {}".format(isamp, sen))
HoV = blend_fancy_vec(x, propvec, 'HoV')
print("Fancy Mixture HoV: {}".format(HoV))