def test_rep_attributes(file_3nob):
m = molecule.load("mae", file_3nob)
r = molrep.addrep(style="NewCartoon",
color="ResID",
selection="protein",
material="AOShiny",
molid=m)
# Query name
assert molrep.get_repname(molid=m, rep=r) == "rep1"
with pytest.raises(ValueError):
molrep.get_repname(m + 1, 0)
with pytest.raises(ValueError):
molrep.get_repname(m, r + 1)
# Query ID
assert molrep.repindex(m, "rep1") == r
assert molrep.repindex(m, "nonexistent") is None
with pytest.raises(ValueError):
molrep.repindex(m + 1, "wrong")
# Query style
assert molrep.get_style(m, r) == "NewCartoon"
with pytest.raises(ValueError):
molrep.get_style(m + 1, 0)
with pytest.raises(ValueError):
molrep.get_style(m, r + 1)
# Query selection
assert molrep.get_selection(m, r) == "protein"
with pytest.raises(ValueError):
molrep.get_selection(m + 1, 0)
with pytest.raises(ValueError):
molrep.get_selection(m, r + 1)
# Query color
assert molrep.get_color(m, r) == "ResID"
with pytest.raises(ValueError):
molrep.get_color(m + 1, 0)
with pytest.raises(ValueError):
molrep.get_color(m, r + 1)
# Query material
assert molrep.get_material(m, r) == "AOShiny"
with pytest.raises(ValueError):
molrep.get_material(m + 1, 0)
with pytest.raises(ValueError):
molrep.get_material(m, r + 1)
molecule.delete(m)
def test_rep_attributes(file_3nob):
m = molecule.load("mae", file_3nob)
r = molrep.addrep(style="NewCartoon", color="ResID", selection="protein",
material="AOShiny", molid=m)
# Query name
assert molrep.get_repname(molid=m, rep=r) == "rep1"
with pytest.raises(ValueError):
molrep.get_repname(m+1, 0)
with pytest.raises(ValueError):
molrep.get_repname(m, r+1)
# Query ID
assert molrep.repindex(m, "rep1") == r
assert molrep.repindex(m, "nonexistent") is None
with pytest.raises(ValueError):
molrep.repindex(m+1, "wrong")
# Query style
assert molrep.get_style(m, r) == "NewCartoon"
with pytest.raises(ValueError):
molrep.get_style(m+1, 0)
with pytest.raises(ValueError):
molrep.get_style(m, r+1)
# Query selection
assert molrep.get_selection(m, r) == "protein"
with pytest.raises(ValueError):
molrep.get_selection(m+1, 0)
with pytest.raises(ValueError):
molrep.get_selection(m, r+1)
# Query color
assert molrep.get_color(m, r) == "ResID"
with pytest.raises(ValueError):
molrep.get_color(m+1, 0)
with pytest.raises(ValueError):
molrep.get_color(m, r+1)
# Query material
assert molrep.get_material(m, r) == "AOShiny"
with pytest.raises(ValueError):
molrep.get_material(m+1, 0)
with pytest.raises(ValueError):
molrep.get_material(m, r+1)
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 delRep(self, rep):
""" Remove the given rep from the molecule."""
repname = rep.remove_molecule(self.id)
if repname:
repid = molrep.repindex(self.id, repname)
if repid >= 0:
molrep.delrep(self.id, repid)
def autoUpdate(self, rep, onoff = None):
""" Get/set whether this rep should be recalculated whenever the coordinate
frame changes for this molecule. """
# Get the repid for this rep
try:
name = rep.molecules[self.id]
except KeyError:
raise ValueError("This molecule does not contain this rep.")
repid = molrep.repindex(self.id, name)
if onoff is None:
return molrep.get_autoupdate(self.id, repid)
molrep.set_autoupdate(self.id, repid, onoff)
return self