# =============================== # brick creation from chempy.brick import Brick brik = Brick() brik.setup_from_min_max( [0.0,0.0,0.0], [2.0,2.0,2.0], [0.2,0.2,0.2]) # =============================== # brick data import math for x in range(11): for y in range(11): for z in range(11): mx=1.5*(x-5) my=2*(y-5) mz=3*(z-5) brik.lvl[x,y,z]=1/math.exp(math.sqrt(mx*mx+my*my+mz*mz)/10.0) # =============================== # easy pickling code #from chempy import io #io.pkl.toFile(brik,"brick.pkb") #brik = io.pkl.fromFile("brick.pkb") # =============================== # for display #from pymol import cmd cmd.load_brick(brik,"brick") for a in range(6): lvl = a/10.0+0.3 cmd.do("isomesh lvl%1.0f=brick,%0.1f" %(lvl*10,lvl)) cmd.disable() cmd.enable("brick") cmd.enable("lvl6") cmd.color("red","brick")