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 createDataFrameForCube(pos, elements): dataframe = df.DataFrame() ct = dataframe.addCategoricalColumn("type") cx = dataframe.addFloatColumn("x", 0, ivw.data.Unit("Angstrom")) cy = dataframe.addFloatColumn("y", 0, ivw.data.Unit("Angstrom")) cz = dataframe.addFloatColumn("z", 0, ivw.data.Unit("Angstrom")) r = dataframe.addFloatColumn("r", 0, ivw.data.Unit("Angstrom")) for elem, p in zip(elements, pos): ct.add(ivwmolvis.atomicelement.symbol(elem)) cx.add(p[0]) cy.add(p[1]) cz.add(p[2]) r.add(ivwmolvis.atomicelement.vdwRadius(elem)) dataframe.updateIndex() return dataframe
def createDataFrame(pos, elemtype, modelMat): dataframe = df.DataFrame() ct = dataframe.addCategoricalColumn("type") cx = dataframe.addFloatColumn("x") cy = dataframe.addFloatColumn("y") cz = dataframe.addFloatColumn("z") for et, p in zip(elemtype, pos): mp = modelMat * ivw.glm.vec4(p[0], p[1], p[2], 1.0) ct.add(et) cx.add(mp[0]) cy.add(mp[1]) cz.add(mp[2]) dataframe.updateIndex() return dataframe