class VRMLChargeFile(VRMLWireframeFile):
color_scale = VRML.SymmetricColorScale(1.)
def writeAtom(self, atom, configuration):
p = atom.position(configuration)
c = atom.charge()
c = max(min(c, 1.), -1.)
if p is None:
self.warning = 1
else:
s = VRML.Sphere(p, 0.1*Units.Ang,
material = VRML.Material(diffuse_color =
self.color_scale(c)))
s.writeToFile(self)
bond_material = VRML.DiffuseMaterial('black')
def writeBond(self, bond, configuration, distance):
p1 = bond.a1.position(configuration)
p2 = bond.a2.position(configuration)
if p1 is not None and p2 is not None:
bond_vector = 0.5*distance(bond.a1, bond.a2, configuration)
cut = bond_vector != 0.5*(p2-p1)
if not cut:
c = VRML.Line(p1, p2, material = self.bond_material)
c.writeToFile(self)
else:
c = VRML.Line(p1, p1+bond_vector, material = self.bond_material)
c.writeToFile(self)
c = VRML.Line(p2, p2-bond_vector, material = self.bond_material)
c.writeToFile(self)
def writeAtom(self, atom, configuration):
p = atom.position(configuration)
if p is None:
self.warning = 1
else:
color = self.atomColor(atom)
s = VRML.Sphere(p, 0.1*Units.Ang,
material = VRML.DiffuseMaterial(color),
reuse = 1)
s.writeToFile(self)
def writeAtom(self, atom, configuration):
try:
highlight = atom.highlight
except AttributeError:
highlight = 0
if highlight:
p = atom.position(configuration)
if p is None:
self.warning = 1
else:
s = VRML.Sphere(p, 0.1*Units.Ang,
material = VRML.DiffuseMaterial(atom.color),
reuse = 1)
s.writeToFile(self)