def func( x , *args):
global TRACK
rx, ry, rz = x
#print "\tCalled with ",rx,ry,rz
oc, d = args
umat = np.dot( np.dot( rotmatx(rx),rotmaty(ry)),rotmatz(rz))
d.crystal.set_orientation( umat )
# d.crystal.set_wvln( w )
d.crystal.generate_gve()
d.computek()
d.computeomegas()
dom = np.degrees( d.omega)
esum = 0
# print 'oc',oc
# print 'dom',dom
f = []
# print dom
for i in range(len(oc)):
err = (oc[i] - dom)
j = (err*err).argmin()
f.append( err[j] )
# print i,oc[i],dom[j]
# 1/0
TRACK+=1
return f
def gof( p, args):
global SAVEFILE
rx, ry, rz, tilt, wvln = p
d.axistilt = tilt
d.crystal.set_wvln( wvln )
umat = np.dot( np.dot( rotmatx(rx),rotmaty(ry)),rotmatz(rz))
d.crystal.set_orientation( umat )
s = []
if SAVEFILE:
sf = open("fitori.dat","w")
for h,fri,obs in args:
ocalc = getom( d, h, fri )
s.append(obs-ocalc)
if SAVEFILE:
sf.write( "%-4d %-4d %-4d %-2d "%(h[0],h[1],h[2],fri))
sf.write( "%.6f %.6f\n"%(obs,ocalc))
return np.array(s)