def test_colorscale(file_3nob):
m = molecule.load("mae", file_3nob)
r = molrep.addrep(color="User2", selection="lipid", molid=m)
assert molrep.get_scaleminmax(m, r) == pytest.approx((0., 0.))
with pytest.raises(ValueError):
molrep.get_scaleminmax(m + 1, 0)
with pytest.raises(ValueError):
molrep.get_scaleminmax(m, r + 1)
molrep.set_scaleminmax(molid=m, rep=r, scale_min=-10., scale_max=200.)
assert molrep.get_scaleminmax(m, r) == pytest.approx((-10., 200.))
with pytest.raises(ValueError):
molrep.set_scaleminmax(m + 1, 0, 0, 12)
with pytest.raises(ValueError):
molrep.set_scaleminmax(m, r + 1, 12, 13)
with pytest.raises(RuntimeError):
molrep.set_scaleminmax(m, r, scale_min=100, scale_max=0)
# Test reset
molrep.reset_scaleminmax(molid=m, rep=r)
assert molrep.get_scaleminmax(m, r) == pytest.approx((-10., 200.))
with pytest.raises(ValueError):
molrep.reset_scaleminmax(m + 1, 0)
with pytest.raises(ValueError):
molrep.reset_scaleminmax(m, r + 1)
# Test changing with modrep
assert molrep.modrep(m, r, scaleminmax=(2.0, 3.0))
assert molrep.get_scaleminmax(m, r) == pytest.approx((2.0, 3.0))
assert molrep.modrep(m, r, scaleminmax=[-10., -5.])
assert molrep.get_scaleminmax(m, r) == pytest.approx((-10., -5.))
molecule.delete(m)
def test_colorscale(file_3nob):
m = molecule.load("mae", file_3nob)
r = molrep.addrep(color="User2", selection="lipid", molid=m)
assert molrep.get_scaleminmax(m, r) == pytest.approx((0., 0.))
with pytest.raises(ValueError):
molrep.get_scaleminmax(m+1, 0)
with pytest.raises(ValueError):
molrep.get_scaleminmax(m, r+1)
molrep.set_scaleminmax(molid=m, rep=r, scale_min=-10., scale_max=200.)
assert molrep.get_scaleminmax(m, r) == pytest.approx((-10., 200.))
with pytest.raises(ValueError):
molrep.set_scaleminmax(m+1, 0, 0, 12)
with pytest.raises(ValueError):
molrep.set_scaleminmax(m, r+1, 12, 13)
with pytest.raises(RuntimeError):
molrep.set_scaleminmax(m, r, scale_min=100, scale_max=0)
# Test reset
molrep.reset_scaleminmax(molid=m, rep=r)
assert molrep.get_scaleminmax(m, r) == pytest.approx((-10., 200.))
with pytest.raises(ValueError):
molrep.reset_scaleminmax(m+1, 0)
with pytest.raises(ValueError):
molrep.reset_scaleminmax(m, r+1)
# Test changing with modrep
assert molrep.modrep(m, r, scaleminmax=(2.0, 3.0))
assert molrep.get_scaleminmax(m, r) == pytest.approx((2.0, 3.0))
assert molrep.modrep(m, r, scaleminmax=[-10., -5.])
assert molrep.get_scaleminmax(m, r) == pytest.approx((-10., -5.))
molecule.delete(m)
def changeMaterial(self, material):
""" Change the material for the rep to 'material'."""
for id,name in self.molecules.items():
repid = molrep.repindex(id, name)
if not molrep.modrep(id, repid, material=material):
raise ValueError("Invalid material'%s'" % material)
self.material = str(material)
def changeSelection(self, selection):
""" Change the atom selection of the rep to 'selection'."""
for id,name in self.molecules.items():
repid = molrep.repindex(id, name)
if not molrep.modrep(id, repid, sel=selection):
raise ValueError("Invalid selection '%s'" % selection)
self.selection = str(selection)
def changeColor(self, color):
""" Change the coloring method the rep to 'color'."""
for id,name in self.molecules.items():
repid = molrep.repindex(id, name)
if not molrep.modrep(id, repid, color=color):
raise ValueError("Invalid color '%s'" % color)
self.color = str(color)
def changeStyle(self, style):
""" Change the draw style of the rep to 'style'."""
for id,name in self.molecules.items():
repid = molrep.repindex(id, name)
if not molrep.modrep(id, repid, style=style):
raise ValueError("Invalid style '%s'" % style)
self.style = str(style)
def test_modrep(file_3nob):
m = molecule.load("mae", file_3nob)
r = molrep.addrep(style="Licorice",
color="ResID",
selection="noh",
material="AOEdgy",
molid=m)
with pytest.raises(ValueError):
molrep.modrep(m + 1, 0)
with pytest.raises(ValueError):
molrep.modrep(m, r + 1)
assert molrep.get_style(m, r) == "Licorice"
assert molrep.modrep(m, r, style="Lines")
assert molrep.get_style(m, r) == "Lines"
assert not molrep.modrep(m, r, style="Invalid")
assert molrep.get_style(m, r) == "Lines"
assert molrep.modrep(m,
r,
color="ColorID 0",
selection="resname TIP3",
material="Transparent")
assert molrep.get_selection(m, r) == "resname TIP3"
assert molrep.get_material(m, r) == "Transparent"
assert molrep.get_color(m, r) == "ColorID 0"
molecule.delete(m)
def test_modrep(file_3nob):
m = molecule.load("mae", file_3nob)
r = molrep.addrep(style="Licorice", color="ResID", selection="noh",
material="AOEdgy", molid=m)
with pytest.raises(ValueError):
molrep.modrep(m+1, 0)
with pytest.raises(ValueError):
molrep.modrep(m, r+1)
assert molrep.get_style(m, r) == "Licorice"
assert molrep.modrep(m, r, style="Lines")
assert molrep.get_style(m, r) == "Lines"
assert not molrep.modrep(m, r, style="Invalid")
assert molrep.get_style(m, r) == "Lines"
assert molrep.modrep(m, r, color="ColorID 0", selection="resname TIP3",
material="Transparent")
assert molrep.get_selection(m, r) == "resname TIP3"
assert molrep.get_material(m, r) == "Transparent"
assert molrep.get_color(m, r) == "ColorID 0"
molecule.delete(m)