# if the energy calculation fails, this will be true.
print('hi')
# remove current file with observables for the current gamma value that are higher than
# the delta = 0 energy.
print(Ei)
run.remove_file("observables")
for j, gamma in enumerate(gammas[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['\\gamma_s'] = str(gamma)
rp = ReadParams(scan=scan, loadsuf=loadsuf, savesuf=savesuf)
run = SingleRun(rp, scan_dir=scan_dir)
run.write_observables(E0, R0, eta0, delta0, surftwist0,
"\\gamma_s")
break
if (np.isnan(Ri) or Ri <= 0) and gamma > 0.15:
# if Ri is infinite, then the calculation failed.
# Retry it with a different initial guess.
print("Ri is NAN, trying again with Rguess = 1.0")
# remove the current observables file, so that a new one can be written.
run.remove_file("observables")
if abs(float(scan['Rguess']) - 1.0) > 1e-10:
Ri = 1.0
else:
# 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:
# if Ri is infinite, then the calculation failed.
# Retry it with a different initial guess.
print("Ri is NAN, trying again with Rguess = 1.0")
# remove the current observables file, so that a new one can be written.
run.remove_file("observables")
if abs(float(scan['Rguess']) - 1.0) > 1e-10:
Ri = 1.0
else:
# 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(Ei,
Ri,
etai,
deltai,
surftwisti,
"\\Lambda",
modulus=modulusi)
break
if np.isnan(Ri) or Ri <= 0:
# if Ri is infinite, then the calculation failed.
# Retry it with a different initial guess.
print("Ri is NAN, trying again with Rguess = 1.0")
# remove the current observables file, so that a new one can be written.
run.remove_file("observables")
