def test1(self):
'GridSQE'
sqe = createSqe()
gridsqe = ms.gridsqe(sqe)
cgridsqe = mh.scattererEngine(gridsqe)
Q, E = 5.05, 10.5
self.assertAlmostEqual(sqe[Q, E][0], sqe_f(Q, E))
self.assertAlmostEqual(cgridsqe(Q, E), sqe_f(Q, E))
return
def test1(self):
'GridSQE'
sqe = createSqe()
gridsqe = ms.gridsqe( sqe )
cgridsqe = mh.scattererEngine( gridsqe )
Q, E = 5.05, 10.5
self.assertAlmostEqual( sqe[ Q,E ][0], sqe_f(Q,E) )
self.assertAlmostEqual( cgridsqe( Q,E ), sqe_f(Q,E) )
return
def test1(self):
'SQEkernel'
sqe = createSqe()
gridsqe = ms.gridsqe( sqe )
sqekernel = ms.sqekernel(
1., 1., 1.,
SQE=gridsqe,
Qrange=(0, 12.), Erange=(-50, 50) )
csqekernel = mh.scattererEngine( sqekernel )
ev = mcni.neutron( r = (-5,0,0), v = (3000,0,0) )
self.assertAlmostEqual( csqekernel.scattering_coefficient(ev), 1 )
self.assertAlmostEqual( csqekernel.absorption_coefficient(ev), 2200./3000. )
return
def elementFactory(self, **kwds):
datapath = kwds.get("idf-data-path")
hdfpath = kwds.get("histogram-hdf-path")
if datapath:
from mccomponents.sample.idf import readSQE
sqe = readSQE(datapath)
pass
elif hdfpath:
from histogram.hdf import load
try:
sqe = load(hdfpath)
except:
import os, traceback
f = os.path.dirname(hdfpath)
e = os.path.basename(hdfpath)
t = traceback.format_exc()
raise IOError, "unable to load histogram from hdf5 file %s, entry %s. Original traceback:\n%s" % (
f,
e,
t,
)
pass
else:
raise ValueError, "GridSQE needs path to " "idf data files or " "histogram hdf5 file "
auto_normalization = kwds.get("auto-normalization")
if auto_normalization:
auto_normalization = bool(auto_normalization)
norm = _calcNorm(sqe)
if abs(norm - 1) > 0.2:
if auto_normalization:
sqe.I /= norm
else:
raise RuntimeError, "S(Q,E) should average to ~1, got %s" % norm
from mccomponents.sample import gridsqe
return gridsqe(sqe)
def elementFactory(self, **kwds):
datapath = kwds.get('idf-data-path')
hdfpath = kwds.get('histogram-hdf-path')
if datapath:
from mccomponents.sample.idf import readSQE
sqe = readSQE(datapath)
pass
elif hdfpath:
from histogram.hdf import load
try:
sqe = load(hdfpath)
except:
import os, traceback
f = os.path.dirname(hdfpath)
e = os.path.basename(hdfpath)
t = traceback.format_exc()
raise IOError, "unable to load histogram from hdf5 file %s, entry %s. Original traceback:\n%s" % (
f, e, t)
pass
else:
raise ValueError, "GridSQE needs path to "\
"idf data files or "\
"histogram hdf5 file "
auto_normalization = kwds.get('auto-normalization')
if auto_normalization:
auto_normalization = bool(auto_normalization)
norm = _calcNorm(sqe)
if abs(norm - 1) > 0.2:
if auto_normalization:
sqe.I /= norm
else:
raise RuntimeError, "S(Q,E) should average to ~1, got %s" % norm
from mccomponents.sample import gridsqe
return gridsqe(sqe)
import histogram as H, histogram.hdf as hh
sqehist = H.histogram(
'S',
[('Q', q, 'angstrom**-1'),
('energy', e, 'meV')],
s)
# usually only a subset of sqe is necessary
if Emax:
sqehist = sqehist[(), (None, Emax)].copy()
hh.dump(sqehist, 'mp-sqe-%d.h5' % mpi.rank)
journal.debug("phonon").log("computed multiphonon sqe")
from mccomponents import sample
# grid sqe
gsqe = sample.gridsqe(sqehist)
# q and e range
qrange = q[0]/units.angstrom, q[-1]/units.angstrom
erange = e[0]*units.meV, sqehist.energy[-1]*units.meV
# kernel
sqekernel = sample.sqekernel(
# XXX: we may want to support more options
# XXX: like absorption_cross_section and scattering_cross_section
# XXX: or absorption_coefficient ...
SQE = gsqe,
Qrange = qrange, Erange = erange,
absorption_cross_section = kernel.absorption_xs,
scattering_cross_section = kernel.scattering_xs,
)
sqekernel.scatterer_origin = scatterer
#
dos.energy, dos.I,
Qmax=Qmax,
T = temperature,
M = average_mass, N = kernel.Nmax,
)
import histogram as H
sqehist = H.histogram(
'S',
[('Q', q, 'angstrom**-1'),
('energy', e, 'meV')],
s)
journal.debug("phonon").log("computed multiphonon sqe")
from mccomponents import sample
# grid sqe
gsqe = sample.gridsqe(sqehist)
# q and e range
qrange = q[0]/units.angstrom, q[-1]/units.angstrom
erange = e[0]*units.meV, e[-1]*units.meV
# kernel
sqekernel = sample.sqekernel(
# XXX: we may want to support more options
# XXX: like absorption_cross_section and scattering_cross_section
# XXX: or absorption_coefficient ...
SQE = gsqe,
Qrange = qrange, Erange = erange,
absorption_cross_section = kernel.absorption_xs,
scattering_cross_section = kernel.scattering_xs,
)
sqekernel.scatterer_origin = scatterer
#