filtered_contact_residue_labels = filter_less_contacts_than(THRESHOLD,
contact_residue_labels,
data["contacts_per_residue"][protein][drug])
plot_histogram_to_axis(axes[i,j],
protein, drug, contacts_per_cluster,
filtered_contact_residue_labels,
colors, weight, False)
axes[i,j].xaxis.grid()
axes[i,j].set_aspect("auto")
if i == 0:
axes[i,j].set_title(drug)
if j == 0:
axes[i,j].set_ylabel(protein)
axes[i,j].autoscale(tight=True)
scale_axes_to_max_val(axes, len(proteins), len(drugs))
plt.savefig(os.path.join(options.results, "contacts_per_residue_and_cluster_histogram.svg"))
plt.close()
# PLOT CONTACTS PER MOTIF
contacts_per_motif_and_cluster = calc_contacts_per_cluster_per_motif_for_prots_and_drugs(proteins, drugs, data, num_atoms_per_drug, frames_per_prot_drug, motifs, ordered_motifs)
f, axes = plt.subplots(len(proteins), len(drugs), sharex='col', sharey='row')
f.subplots_adjust(hspace=0.1, wspace=0.1 )
f.set_size_inches(9, 18, forward=True)
colors = sns.color_palette("hls", 15)
for i, protein in enumerate(proteins):
for j, drug in enumerate(drugs):
weight = num_atoms_per_drug[drug]*frames_per_prot_drug[protein][drug]
base = numpy.zeros(len(ordered_motifs))
)
calculator = RMSDCalculator(
calculatorType="QCP_OMP_CALCULATOR",
fittingCoordsets=cas.getCoordsets(),
calculationCoordsets=motif_cas.getCoordsets(),
)
rmsds = calculator.oneVsFollowing(0)
rmsd_results[protein]["RMSD"].extend(rmsds)
rmsd_results[protein]["Drug"].extend([drug] * len(rmsds))
rmsd_results[protein]["Motif"].extend([motif] * len(rmsds))
del cas
del motif_cas
del pdb
pickle.dump(rmsd_results, open(os.path.join(options.results, "rmsd_results.pickle"), "w"))
else:
rmsd_results = pickle.load(open(options.data))
f, axes = plt.subplots(3, 2, sharey="row")
f.subplots_adjust(hspace=0.4, wspace=0.1)
f.set_size_inches(10, 18, forward=True)
for i, protein in enumerate(ordered_proteins):
r = rmsd_results[protein]
sns.barplot(r["Motif"], r["RMSD"], hue=r["Drug"], ax=axes[i / 2, i % 2])
axes[i / 2, i % 2].set_title(protein)
plt.setp(axes[i / 2, i % 2].xaxis.get_majorticklabels(), rotation=45)
scale_axes_to_max_val(axes, 3, 2)
f.suptitle("Trajectory RMSD per motif")
plt.savefig(os.path.join(options.results, "motif_rmsd.svg"))
