# move file written by C executable from temporary data path to true data path
run.mv_file('observables')
# load the final values of E, R, eta, delta, and surface twist.
Ei, Ri, etai, deltai, surftwisti = run.get_all_observables(
'observables', str2float=True)
if (Ei > 0.1 * FAILED_E):
# if the energy calculation fails, this will be true.
print('hi')
# remove current file with observables for the current Lambda value that are higher than
# the delta = 0 energy.
print(Ei)
run.remove_file("observables")
for j, Lambda in enumerate(Lambdas[i:]):
# write the remaining values of observables as those corresponding to the delta = 0
# case, as non-zero d-band produces a higher energy fibril.
scan['\\Lambda'] = str(Lambda)
rp = ReadParams(scan=scan, loadsuf=loadsuf, savesuf=savesuf)
run = SingleRun(rp, scan_dir=scan_dir)
run.write_observables(E0, R0, eta0, delta0, surftwist0,
"\\Lambda")
break
if np.isnan(Ri) or Ri <= 0:
run.mv_file(f'observables')
run.mv_file('psivsr', strain=strain)
psistuff = PsiData(scan=scan,
loadsuf=loadsuf,
savesuf=savesuf,
name=f"psivsr",
strain=strain)
rs = psistuff.r()
psis = psistuff.psi()
psiav = simps(integrand(rs, psis), rs)
run.remove_file(fname="psivsr", strain=strain)
# load the final values of E, R, eta, delta, and surface twist.
Ei, Ri, etai, deltai, surftwisti = run.get_all_observables(
'observables', str2float=True)
if i == 0:
# again, if the strain is zero, then I have just determined the equilibrium
# inverse d band spacing, which I now need to set (and do so below).
eta_eq = etai
R_eq = Ri
run.concatenate_observables(None, externalparam=[u, psiav])
