def main(list_input_dirs, energies_names, output_pre): #read in and rename arguments inp_dir1=list_input_dirs[0][0] scoretype1=list_input_dirs[0][1] inp_dir2=list_input_dirs[1][0] scoretype2=list_input_dirs[1][1] title1 = os.path.basename(inp_dir1) title2 = os.path.basename(inp_dir2) column_dict = {} for c in energies_names: column_dict[c[0]] = c[1:] dec1, nat1 = scorefileparse.read_dec_nat(inp_dir1, energies_names[scoretype1], scoretype1) dec2, nat2 = scorefileparse.read_dec_nat(inp_dir2, energies_names[scoretype2], scoretype2) [dec_inter1, nat_inter1, dec_inter2, nat_inter2] = scorefileparse.pdbs_intersect([dec1, nat1, dec2, nat2]) sum_discs = Counter() fig, axarr = conv.create_ax(1, len(dec_inter1)+1, True,True) for x_ind, pdb in enumerate(sorted(dec_inter1.keys())): discs_per_pdb = {} for w_1 in xrange(-10,10,2): for w_2 in xrange(-10,10,2): weight_1 = 2 ** w_1 weight_2 = 2 ** w_2 weighted_1 = scorefileparse.weight_dict(dec_inter1[pdb], weight_1) weighted_2 = scorefileparse.weight_dict(dec_inter2[pdb], weight_2) merged = scorefileparse.merge_dicts([weighted_1, weighted_2]) ddata1 = scorefileparse.convert_disc(merged) disc_divs = [1.0,1.5,2.0,2.5,3.0,4.0,6.0] disc1, d, counts = disc.given_data_run_disc(ddata1, True, disc_divs) discs_per_pdb[(weight_1,weight_2)] = disc1 sorted_disc = sorted(discs_per_pdb.values()) max_title = [ t for t,v in discs_per_pdb.items() if v == sorted_disc[0] ] #header_string = "\t".join("{0:.3f}-{1:.3f}".format(x,y) for x,y in sorted(discs_per_pdb.keys())) + "\tMax_Weight" #values_string = "\t".join(format(x, "10.3f") for (w1,w2),x in sorted(discs_per_pdb.items())) + "\t{0:.3f}".format(max_title[0]) #print header_string #print values_string ax = axarr[x_ind, 0] #ax.set_xlim(-10, 600) #ax.set_ylim(-10, 600) ax.set_xscale('log', basex=2) ax.set_yscale('log', basey=2) x = [ w1 for (w1,w2) in sorted(discs_per_pdb.keys()) ] y = [ w2 for (w1,w2) in sorted(discs_per_pdb.keys()) ] d = [ v for k,v in sorted(discs_per_pdb.items()) ] min_y = min(discs_per_pdb.values()) max_y = max(discs_per_pdb.values()) #print min_y, max_y s = scatterplot.draw_actual_plot(ax, x, y, d, pdb, scoretype1, scoretype2, 'bwr') fig.colorbar(s,ax=ax) #ax.axhline(y=min_y) #ax.set_ylim(min_y-0.05,max_y+0.05) scatterplot.add_x_y_line(ax, 0,600) sum_discs.update(discs_per_pdb) #print "All PDBs {0}".format(len(dec_inter1)) #sorted_disc = sorted(sum_discs.values()) #max_title = [ t for t,v in sum_discs.items() if v == sorted_disc[0] ] #header_string = "\t".join(format(x, "10.3f") for x in sorted(sum_discs.keys())) + "\tMax_Weight" #values_string = "\t".join(format(x/len(dec_inter1), "10.3f") for key,x in sorted(sum_discs.items())) + "\t{0:.3f}".format(max_title[0]) #print header_string #print values_string ax = axarr[len(dec_inter1), 0] min_y = min(x/len(dec_inter1) for x in sum_discs.values()) max_y = max(x/len(dec_inter1) for x in sum_discs.values()) x = [ w1 for w1,w2 in sorted(sum_discs.keys()) ] y = [ w2 for w1,w2 in sorted(sum_discs.keys()) ] d = [ v/len(dec_inter1) for k,v in sorted(sum_discs.items()) ] #fix titles of axes ax.set_xscale('log', basex=2) ax.set_yscale('log', basey=2) s = scatterplot.draw_actual_plot(ax, x,y,d, "All", scoretype1, scoretype2, cm='bwr') fig.colorbar(s,ax=ax) scatterplot.add_x_y_line(ax, 0,600) #ax.axhline(y=min_y) conv.save_fig(fig, output_pre, "_weights_v_disc", 3, len(dec_inter1)*3)