def createMesh(pos, elemtype, basis, offset, pm, margin):
position = []
color = []
radius = []
picking = []
index = []
pm.resize(len(elemtype))
for i, p in enumerate(pos):
c = atomdata.color(elemtype[i])
r = atomdata.radius(elemtype[i])
pi = pm.pickingId(i)
def addVertex(vertexpos):
position.append(vertexpos)
color.append(c)
radius.append(r)
picking.append(pi)
index.append(i)
if margin > 0.0:
for shift in itertools.product([-1, 0, 1], repeat=3):
if all([
x + s > -margin and x + s < 1 + margin
for s, x in zip(shift, p)
]):
addVertex([x + s for s, x in zip(shift, p)])
else:
addVertex(p)
mesh = ivw.data.Mesh()
mesh.basis = ivw.glm.mat3(basis)
mesh.offset = ivw.glm.vec3(offset)
mesh.addBuffer(
ivw.data.BufferType.PositionAttrib,
ivw.data.Buffer(numpy.array(position).astype(numpy.float32)))
mesh.addBuffer(ivw.data.BufferType.ColorAttrib,
ivw.data.Buffer(numpy.array(color).astype(numpy.float32)))
mesh.addBuffer(ivw.data.BufferType.RadiiAttrib,
ivw.data.Buffer(numpy.array(radius).astype(numpy.float32)))
mesh.addBuffer(ivw.data.BufferType.PickingAttrib,
ivw.data.Buffer(numpy.array(picking).astype(numpy.uint32)))
mesh.addBuffer(ivw.data.BufferType.IndexAttrib,
ivw.data.Buffer(numpy.array(index).astype(numpy.uint32)))
return mesh
def createDataFrameForCube(pos, elemtype):
dataframe = df.DataFrame()
ct = dataframe.addCategoricalColumn("type")
cx = dataframe.addFloatColumn("x")
cy = dataframe.addFloatColumn("y")
cz = dataframe.addFloatColumn("z")
r = dataframe.addFloatColumn("r")
for et, p in zip(elemtype, pos):
ct.add(et)
cx.add(p[0])
cy.add(p[1])
cz.add(p[2])
r.add(atomdata.radius(et))
dataframe.updateIndex()
return dataframe
def createMeshForCube(pos, elemtype, basis, offset, pm):
position = []
color = []
radius = []
picking = []
index = []
pm.resize(len(elemtype))
for i, p in enumerate(pos):
c = atomdata.color(elemtype[i])
r = atomdata.radius(elemtype[i])
pi = pm.pickingId(i)
def addVertex(vertexpos):
position.append(vertexpos)
color.append(c)
radius.append(r)
picking.append(pi)
index.append(i)
addVertex(p)
mesh = ivw.data.Mesh()
#mesh.basis = ivw.glm.mat3(basis)
mesh.offset = ivw.glm.vec3(offset)
mesh.addBuffer(
ivw.data.BufferType.PositionAttrib,
ivw.data.Buffer(numpy.array(position).astype(numpy.float32)))
mesh.addBuffer(ivw.data.BufferType.ColorAttrib,
ivw.data.Buffer(numpy.array(color).astype(numpy.float32)))
mesh.addBuffer(ivw.data.BufferType.RadiiAttrib,
ivw.data.Buffer(numpy.array(radius).astype(numpy.float32)))
mesh.addBuffer(ivw.data.BufferType.PickingAttrib,
ivw.data.Buffer(numpy.array(picking).astype(numpy.uint32)))
mesh.addBuffer(ivw.data.BufferType.IndexAttrib,
ivw.data.Buffer(numpy.array(index).astype(numpy.uint32)))
return mesh