def createKernel( self, **kwds ):
Dd_over_d = self._parse( kwds['Dd_over_d'] )
DebyeWaller_factor = self._parse( kwds['DebyeWaller_factor'] )
peakspath = kwds.get('peaks-py-path')
lazpath = kwds.get('laz-path')
if peakspath:
env = {}
s = open(peakspath).read()
exec s in env
peaks = env['peaks']
unitcell_volume = env['unitcell_volume']
xs = env['cross_sections']
elif lazpath:
from mccomponents.sample.diffraction.parsers.laz import parse
laz = parse(open(lazpath).read())
peaks = laz.peaks
unitcell_volume = laz.lattice.getVolume()
xs = laz.cross_sections
else:
raise ValueError, "SimplePowderDiffractionKernel needs path to "\
"the peaks datafile (laz or peaks.py)"
from mccomponents.sample.diffraction import simplepowderdiffractionkernel as f
return f(Dd_over_d, DebyeWaller_factor, peaks,
unitcell_volume=unitcell_volume, cross_sections=xs)
def test1(self):
laz = os.path.join(aluminum_dir, 'powderdiffr', 'Al.laz')
text = open(laz).read()
from mccomponents.sample.diffraction.parsers.laz import parse
peaks = parse(text).peaks
print(peaks)
return
def loadPattern(xyz, laz):
text = open(laz).read()
from mccomponents.sample.diffraction.parsers.laz import parse
peaks = parse(text).peaks
# load structure
from sampleassembly.crystal.ioutils import xyzfile2unitcell
structure = xyzfile2unitcell(xyz)
# diffraction pattern
return DiffractionPattern(structure, peaks)
def loadPattern(xyz, laz):
text = open(laz).read()
from mccomponents.sample.diffraction.parsers.laz import parse
peaks = parse(text).peaks
# load structure
from sampleassembly.crystal.ioutils import xyzfile2unitcell
structure = xyzfile2unitcell(xyz)
# diffraction pattern
return DiffractionPattern(structure, peaks)
def test1(self):
# load peaks
laz = os.path.join(aluminum_dir, 'powderdiffr', 'Al.laz')
text = open(laz).read()
from mccomponents.sample.diffraction.parsers.laz import parse
peaks = parse(text).peaks
# load structure
from sampleassembly.crystal.ioutils import xyzfile2unitcell
xyz = os.path.join(aluminum_dir, 'crystal', 'Al.xyz')
structure = xyzfile2unitcell(xyz)
# diffraction pattern
from mccomponents.sample.diffraction.powder import total_scattering_cross_section, DiffractionPattern
dp = DiffractionPattern(structure, peaks)
# compute
for Ei in [10, 100, 1000, 10000]:
print Ei, total_scattering_cross_section(Ei, dp)
return
def test1(self):
# load peaks
laz = os.path.join(aluminum_dir, 'powderdiffr', 'Al.laz')
text = open(laz).read()
from mccomponents.sample.diffraction.parsers.laz import parse
peaks = parse(text).peaks
# load structure
from sampleassembly.crystal.ioutils import xyzfile2unitcell
xyz = os.path.join(aluminum_dir, 'crystal', 'Al.xyz')
structure = xyzfile2unitcell(xyz)
# diffraction pattern
from mccomponents.sample.diffraction.powder import total_scattering_cross_section, DiffractionPattern
dp = DiffractionPattern(structure, peaks)
# compute
for Ei in [10, 100, 1000, 10000]:
print Ei, total_scattering_cross_section(Ei, dp)
return
