from __future__ import absolute_import, division, print_function import iotbx.pdb import mmtbx.model from mmtbx.validation.ramalyze import ramalyze from libtbx.utils import null_out from mmtbx.validation.comparama import add_arrows_on_plot from PIL import Image import sys pdb_str = """\ ATOM 13 CB PHE A 1 11.914 10.410 11.811 1.00 2.00 C ATOM 14 CG PHE A 1 11.204 9.472 12.746 1.00 2.00 C ATOM 15 CD1 PHE A 1 10.636 8.301 12.273 1.00 2.00 C ATOM 16 CD2 PHE A 1 11.105 9.762 14.096 1.00 2.00 C ATOM 17 CE1 PHE A 1 9.982 7.436 13.131 1.00 2.00 C ATOM 18 CE2 PHE A 1 10.452 8.901 14.958 1.00 2.00 C ATOM 19 CZ PHE A 1 9.890 7.737 14.475 1.00 2.00 C ATOM 20 C PHE A 1 11.828 12.443 10.351 1.00 2.00 C ATOM 21 O PHE A 1 11.808 12.365 9.123 1.00 2.00 O ATOM 22 OXT PHE A 1 12.531 13.314 10.864 1.00 2.00 O ATOM 23 N PHE A 1 9.929 10.880 10.444 1.00 2.00 N ATOM 24 CA PHE A 1 11.008 11.488 11.213 1.00 2.00 C """ if sys.version_info.major == 3: reference_hist = [111080, 832, 645, 454, 418, 493, 367, 300, 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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5760000] def exercise_1(prefix="tst_add_arrows_on_plot_1"): model = mmtbx.model.manager( model_input = iotbx.pdb.input(source_info=None, lines=pdb_str)) rama = ramalyze(model.get_hierarchy(), out=null_out()) plots = rama.get_plots( show_labels=True, point_style='bo', markersize=1, markeredgecolor="black", dpi=300, markerfacecolor="white") ad_testing = [] ad_testing.append( ((60,-120), (120, -120)) ) ad_testing.append( ((-125, 120), (-125, 179)) ) ad_testing.append( ((-120, 120), (-120, -120)) ) # wrapping up ad_testing.append( ((-115, -120), (-115, 120)) ) # wrapping down ad_testing.append( ((120, -60), (-120, -60)) ) # wrapping right ad_testing.append( ((-120, -65), (120, -65)) ) # wrapping left ad_testing.append( ((120, 0), (-120, 60)) ) # diag right ad_testing.append( ((-120, 55), (120, -5)) )# diag left ad_testing.append( ((-60, 120), (0, -120)) ) # diag up ad_testing.append( ((5, -120), (-55, 120)) ) # diag up ad_testing.append( ((150, 150), (-150, -150)) ) # going to top right corner straight ad_testing.append( ((140, 155), (-130, -140)) ) # going to top right corner not straight ad_testing.append( ((150, -150), (-150, 150)) ) # going to bottom right corner straight ad_testing.append( ((140, -155), (-130, 140)) ) # going to bottom right corner not straight ad_testing.append( ((-150, 150), (150, -150)) ) # going to top left corner straight ad_testing.append( ((-140, 155), (130, -140)) ) # going to top left corner not straight ad_testing.append( ((-150, -150), (150, 150)) ) # going to bottom left corner straight ad_testing.append( ((-140, -155), (130, 140)) ) # going to bottom left corner not straight plot = plots[0] add_arrows_on_plot( plot, ad_testing, color="red") plot_file_name = "%s.png" % prefix plot.save_image(plot_file_name, dpi=300) img = Image.open(plot_file_name) hist = img.histogram() # print(hist) hist_ok = True for ref, res in zip(reference_hist, hist): if (ref != res) and not (0.98 < ref/res < 1.02): hist_ok = False # print (ref, res, ref/res) assert hist_ok if __name__ == '__main__': exercise_1()