ofile = open(ofname + "-rhom.xyz", 'w')
rhom.write_xyz(ofile,
"Converted to hex base from standard cubic spinel def")
ofile.close()
ofile = open(ofname + "-rhom.emp", 'w')
rhom.write_emaps(ofile)
ofile.close()
rhom2 = rhom.extend(1.01, 1.01, 1.01)
ofile = open(ofname + "-rhom.pov", 'w')
rhom2.write_povray(ofile,
"Converted to hex base from standard cubic spinel def")
ofile.close()
print "splitting into plane stack"
plane_stack = rhom2.cluster(array([0, 0, 1]), 2. / 49)
i = 0
print "writing stack output"
for plane in plane_stack:
ofile = open(ofname + "-rhom-plane-%02d.dat" % (i), 'w')
plane.write(ofile)
ofile.close()
ofile = open(ofname + "-rhom-plane-%02d.xyz" % (i), 'w')
plane.write_xyz(ofile)
ofile.close()
ofile = open(ofname + "-rhom-plane-%02d.pov" % (i), 'w')
plane.write_povray(ofile)
ofile.close()
i += 1
ofile.close()
ofile= open(ofname +"-rhom.xyz",'w')
rhom.write_xyz(ofile,"Converted to hex base from standard cubic spinel def")
ofile.close()
ofile = open(ofname+"-rhom.emp",'w')
rhom.write_emaps(ofile)
ofile.close()
rhom2 = rhom.extend(1.01, 1.01, 1.01)
ofile= open(ofname +"-rhom.pov",'w')
rhom2.write_povray(ofile, "Converted to hex base from standard cubic spinel def")
ofile.close()
print "splitting into plane stack"
plane_stack = rhom2.cluster(array([0,0,1]), 1./15)
i=0
print "writing stack output"
for plane in plane_stack:
ofile = open(ofname + "-rhom-plane-%02d.dat" %(i),'w')
plane.write(ofile)
ofile.close()
ofile = open(ofname + "-rhom-plane-%02d.xyz" %(i),'w')
plane.write_xyz(ofile)
ofile.close()
ofile = open(ofname + "-rhom-plane-%02d.pov" %(i),'w')
plane.write_povray(ofile)
ofile.close()
i+=1
