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")
