def plot_response_func(axis,
molecule,
charge_vals,
all_charges_result,
labels_to_monitor,
xlim1,
ylabel_see_legend=False):
ylabel = "Charges on other atoms"
if ylabel_see_legend:
ylabel += " (see legend)"
axis.set_ylabel(ylabel)
colors = iter(['g', 'r', 'c', 'm', 'y'])
for i, atom_charge in enumerate(zip(*all_charges_result)):
if i + 1 in labels_to_monitor:
axis.plot(charge_vals,
atom_charge,
color=next(colors),
label=get_atom_signature(molecule, i + 1))
axis.legend()
# Guiding line at zero y2
# x-limits will be set to `xlim1` by the common code, so this is fine:
axis.plot(xlim1, (0, 0), 'k:')
def plot_common(x_atom_label, y_atom_label, molecule, title):
if title is not None:
plt.title(title)
plt.xlabel("Charge on " + get_atom_signature(molecule, x_atom_label))
plt.ylabel("Charge on " + get_atom_signature(molecule, y_atom_label))
(1 + level / 100) * resp_rrms, charge_vals, result, resp_args)
flex_limits.append([sol1, sol2])
if level == 10:
charges1_at_10 = charges1
charges2_at_10 = charges2
# Difference also shown as percentage of charge on that atom
print("{0:>3}% limits: {1: .5f}, {2: .5f}, diff: {3:.5f} ({4:.1f}%)".
format(level, sol1, sol2, sol2 - sol1, 100 * abs(
(sol2 - sol1) / min_charge)))
print("\nThe monitored charges at 10% flexibility limits:")
i = 1
for charge1, charge2 in zip(charges1_at_10, charges2_at_10):
if i in labels_to_monitor:
print("{0:>3}: {1: .5f}, {2: .5f}, diff: {3:.5f}".format(
get_atom_signature(molecule, i), charge1, charge2,
abs(charge1 - charge2)))
i += 1
shutil.rmtree(opt_output_path)
fig, ax1 = plt.subplots()
plot_response_func_curry = lambda axis, ylabel_see_legend: (
plot_response_func(axis,
molecule,
charge_vals,
all_charges_result,
labels_to_monitor,
xlim1,
ylabel_see_legend=ylabel_see_legend))