energy = float(sys.argv[1]) pks = sys.argv[2] ubi = sys.argv[3] tilt = float(sys.argv[4]) TOLERANCE=float(sys.argv[5]) c=WWMcrystal() c.set_wvln( 12.3985/ energy ) c.dmin = 0.6 u0 = grain.read_grain_file(ubi)[0].u # np.eye(3) #print u0 rx, ry, rz = getrxryrz( u0 ) c.set_orientation(u0) c.generate_hkls() c.generate_gve() d = WWMdiffractometer(c, pks) d.axistilt = tilt d.computek() d.computeomegas() print d.omega.shape def getom(d, hkl, fri): c = d.crystal ub = np.dot( c.umatrix, c.bmatrix ) g = np.dot( ub, hkl ) #print "gs",g.shape,"ub",c.ub,"hkl",hkl ### begin computek ### kz = g[2] modg2 = (g*g).sum(axis=0)