import hkl_model as Mod
np.seterr(divide="ignore", invalid="ignore")
DATAPATH = os.path.dirname(os.path.abspath(__file__))
backgFile = os.path.join(DATAPATH,"Al2O3 Background.BGR")
observedFile = os.path.join(DATAPATH,"Al2O3.dat")
infoFile = os.path.join(DATAPATH,"Al2O3.cif")
(spaceGroup, crystalCell, atoms) = H.readInfo(infoFile)
wavelength = 1.5403
backg = H.LinSpline(backgFile)
ttMin = 3
ttMax = 167.75
ttStep = 0.05
exclusions = None
tt, observed = H.readData(observedFile, kind="y", skiplines=1, start=ttMin,
stop=ttMax, step=ttStep)
def fit():
# PYTHONPATH=. bumps Al2O3.py --fit=dream --store=M1 --burn=100 --steps=500
cell = Mod.makeCell(crystalCell, spaceGroup.xtalSystem())
cell.a.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt, observed, backg, 0, 0, 1, wavelength, spaceGroup, cell,
atoms, exclusions)
m.u.range(0,2)
m.v.range(-2,0)
m.w.range(0,2)
m.eta.range(0,1)
m.scale.range(0,10)
for atomModel in m.atomListModel.atomModels:
atomModel.B.range(0, 10)
if (atomModel.atom.multip == atomModel.sgmultip):
backgFile = None
observedFile = os.path.join(DATAPATH, r"Mn025_4K.dat")
infoFile = os.path.join(DATAPATH, r"LFO.cfl")
(spaceGroup, crystalCell, magAtomList, symmetry) = H.readMagInfo(infoFile)
atomList = H.readInfo(infoFile)[2]
wavelength = 1.540000
ttMin = 3.0
ttMax = 167.750
ttStep = 0.05
exclusions = [[0.00, 5.00], [38.25, 39.00], [44.00, 45.50], [64.75, 65.75],
[77.5, 79.00], [81.75, 83.10], [97.00, 100.00], [111.50, 113.00],
[116.00, 118.00], [135.50, 139.50], [161.00, 169.00]]
tt, observed = H.readData(observedFile,
kind="y",
skiplines=3,
start=ttMin,
stop=ttMax,
step=ttStep,
exclusions=exclusions,
colstep=2)
base_value = min(observed)
backg = H.LinSpline(backgFile)
basisSymmetry = copy(symmetry)
def fit():
cell = Mod.makeCell(crystalCell, spaceGroup.xtalSystem)
cell.a.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt,
observed,
backg,
DATAPATH = os.path.dirname(os.path.abspath(__file__))
print DATAPATH
backgFile = os.path.join(DATAPATH,r"background_ge.BGR")
observedFile = os.path.join(DATAPATH,r"lufmo001.gsas")
infoFile = os.path.join(DATAPATH,r"LuFeMnO3_BT1fit.cfl")
(spaceGroup, crystalCell, magAtomList, symmetry) = H.readMagInfo(infoFile)
atomList = H.readInfo(infoFile)[2]
wavelength = 2.07750
ttMin = 3.0
ttMax = 166.3
ttStep = 0.05
exclusions = [[52,54],[60.5,62.5],[92.5,95],[115.0,117],[125.0,126]]
tt, observed = H.readData(observedFile, kind="y", skiplines=3,
start=ttMin, stop=ttMax, step=ttStep,
exclusions=exclusions, colstep=2)
backg = H.LinSpline(backgFile)
basisSymmetry = copy(symmetry)
#basisSymmetry = symmetry
if (basisSymmetry.centerType() == 2):
# change to acentric
basisSymmetry.setCenterType(1)
basisSymmetry.setNumIrreps(1)
# Number of the basis from BasIreps (1-6)
basisIndex = 2
index = 0
for magAtom in magAtomList:
magAtom.setNumkVectors(1)
