def test_write_pymol_isosurfaces(self): # test out.zip prepared, generate minimal pymol commands to test isosurface gen code settings = HotspotWriter.Settings() writer = HotspotWriter("testdata/hs_io/minimal_all_grids", settings=settings) # we won't actually write # pymol file initialised in the writer init function, therefore the unzip code is already in place writer.pymol_out.commands += writer._write_pymol_isosurfaces({"apolar": None, "donor": None, "acceptor": None}, "hotspot", "hotspot", "fhm") writer.pymol_out.commands += writer._write_pymol_isosurfaces({"apolar": None, "donor": None, "acceptor": None}, "hotspot", "hotspot", "superstar") writer.pymol_out.write("testdata/hs_io/minimal_all_grids/test_write_pymol_isosurfaces.py")
def test_write_pymol_isoslider(self): # read in manually path = "testdata/hs_io/minimal_all_grids/out.zip" base = tempfile.mkdtemp() with zipfile.ZipFile(path) as hs_zip: hs_zip.extractall(base) base = os.path.join(base, "hotspot") interactions = ["donor", "acceptor", "apolar"] super_grids = {p: Grid.from_file(os.path.join(base, f"{p}.grd")) for p in interactions} superstar_grids = {p: Grid.from_file(os.path.join(base, f"superstar_{p}.grd")) for p in interactions} prot = Protein.from_file(os.path.join(base, "protein.pdb")) hr = Results(super_grids=super_grids, protein=prot, superstar=superstar_grids) hr.identifier = "hotspot" settings = HotspotWriter.Settings() settings.output_superstar = True writer = HotspotWriter("testdata/hs_io/minimal_all_grids", settings=settings) # we won't actually write writer.pymol_out.commands += writer._write_pymol_isosurfaces(hr.super_grids, "hotspot", "hotspot", "fhm") writer.pymol_out.commands += writer._write_pymol_isosurfaces(hr.superstar, "hotspot", "hotspot", "superstar") writer._write_pymol_isoslider(hr) writer.pymol_out.write("testdata/hs_io/minimal_all_grids/test_write_pymol_isoslider.py")