def test2(self): from mccomponents.sample.diffraction.powder import loadPattern, total_scattering_cross_section dp = loadPattern(os.path.join(aluminum_dir, 'crystal', "Al.xyz"), os.path.join(aluminum_dir, 'powderdiffr', "Al.laz")) import numpy as np Ei = np.arange(5, 100, 1.) xs = np.zeros(Ei.size, dtype='d') for i, e in enumerate(Ei): xs[i] = total_scattering_cross_section(e, dp) continue if interactive: import pylab pylab.plot(Ei, xs) pylab.show() return
def test2(self): from mccomponents.sample.diffraction.powder import loadPattern, total_scattering_cross_section dp = loadPattern(os.path.join(aluminum_dir, 'crystal', "Al.xyz"), os.path.join(aluminum_dir, 'powderdiffr', "Al.laz")) import numpy as np Ei = np.arange(5, 100, 1.) xs = np.zeros(Ei.size, dtype='d') for i,e in enumerate(Ei): xs[i] = total_scattering_cross_section(e, dp) continue if interactive: import pylab pylab.plot(Ei, xs) pylab.show() 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