def data(request):
mode = request.POST['mode']
try:
fp = request.FILES['file']
except:
return HttpResponse('Key error')
handle_uploaded_file(fp)
go = True
if mode == 'GSAS' or mode =='GSASTOF':
go = False
for line in fp:
if len(line.split()) > 0:
if line.split()[0] == 'BANK':
if len(line.split()) == 10:
go = True
elif mode == 'XYSIGMA':
go = False
ln3 = False
ln2 = False
for line in fp:
if len(line.split()) >= 3:
if ln3:
ln2 = True
ln3 = True
elif len(line.split()) >= 2:
ln2 = True
if ln3 and ln2:
go = True
if go == True:
(tt, observed, error) = H.readIllData(os.path.join('/tmp/bland',str(fp.name)), str(mode), None)
else:
return HttpResponse('Sorry, this didn\'t work')
request.session['tt'], request.session['obs'] = tt, observed
ret = json.dumps([list(tt), list(observed), list(error)])
return HttpResponse(ret)
def data(request):
mode = request.POST['mode']
try:
fp = request.FILES['file']
except:
return HttpResponse('Key error')
handle_uploaded_file(fp)
go = True
if mode == 'GSAS' or mode == 'GSASTOF':
go = False
for line in fp:
if len(line.split()) > 0:
if line.split()[0] == 'BANK':
if len(line.split()) == 10:
go = True
elif mode == 'XYSIGMA':
go = False
ln3 = False
ln2 = False
for line in fp:
if len(line.split()) >= 3:
if ln3:
ln2 = True
ln3 = True
elif len(line.split()) >= 2:
ln2 = True
if ln3 and ln2:
go = True
if go == True:
(tt, observed,
error) = H.readIllData(os.path.join('/tmp/bland', str(fp.name)),
str(mode), None)
else:
return HttpResponse('Sorry, this didn\'t work')
request.session['tt'], request.session['obs'] = tt, observed
ret = json.dumps([list(tt), list(observed), list(error)])
return HttpResponse(ret)
import hkl_model as Mod
np.seterr(divide="ignore", invalid="ignore")
DATAPATH = os.path.dirname(os.path.abspath(__file__))
backgFile = os.path.join(DATAPATH, "ce1.bac")
observedFile = os.path.join(DATAPATH, "ceo2.dat")
infoFile = os.path.join(DATAPATH, "ce1.pcr")
(spaceGroup, crystalCell, atoms) = H.readInfo(infoFile)
wavelength = 1.540560 #+1.544330
backg = H.LinSpline(None)
ttMin = 25.0
ttMax = 143.0
ttStep = 0.0249947045118
exclusions = None
tt, observed, error = H.readIllData(observedFile, "", backgFile)
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)
m = Mod.Model(tt,
observed,
backg,
0,
0,
1,
wavelength,
spaceGroup,
cell,
import hkl_model as Mod
np.seterr(divide="ignore", invalid="ignore")
DATAPATH = os.path.dirname(os.path.abspath(__file__))
backgFile = os.path.join(DATAPATH, "ybacud1a.bac")
observedFile = os.path.join(DATAPATH, "ybacud1a.dat")
infoFile = os.path.join(DATAPATH, "ybacud1a.pcr")
(spaceGroup, crystalCell, atoms) = H.readInfo(infoFile)
wavelength = 1.907972
backg = H.LinSpline(None)
ttMin = 0.0
ttMax = 155.449996948
ttStep = 0.0499839218483
exclusions = [[0, 6], [155.45, 180]]
tt, observed = H.readIllData(observedFile, "D1A", backgFile)
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.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt,
observed,
backg,
0,
0,
1,
wavelength,
import hkl_model as Mod
np.seterr(divide="ignore", invalid="ignore")
DATAPATH = os.path.dirname(os.path.abspath(__file__))
backgFile = os.path.join(DATAPATH,"pbso4.bac")
observedFile = os.path.join(DATAPATH,"pbso4.dat")
infoFile = os.path.join(DATAPATH,"pbso4.pcr")
(spaceGroup, crystalCell, atoms) = H.readInfo(infoFile)
wavelength = 1.912000
backg = H.LinSpline(None)
ttMin = 10
ttMax = 155.449996948
ttStep = 0.0499828168207
exclusions = None #[[0,10],[154,180]]
tt, observed, error = H.readIllData(observedFile, "D1A", backgFile)
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.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt, observed, backg, 0, 0, 1, wavelength, spaceGroup, cell,
atoms, exclusions, base=min(observed), zero=-0.09459, error=error, eta=0)
m.u.range(0,1)
m.zero.pm(0.5)
m.v.range(-1,0)
m.w.range(0,1)
m.eta.range(0,1)
m.scale.range(0,100)
m.base.pm(500)
backgFile = os.path.join(DATAPATH,r"hobk_bas.bac")
observedFile = os.path.join(DATAPATH,r"hobk.dat")
infoFile = os.path.join(DATAPATH,r"hobk.cfl")
(spaceGroup, crystalCell, magAtomList, symmetry) = H.readMagInfo(infoFile)
atomList = H.readInfo(infoFile)[2]
wavelength = 2.524000
ttMin = 10.010000228881836
ttMax = 89.81000518798828
ttStep = 0.20000000298
exclusions = []
#print H.getMaxNumRef(H.getS(ttMax, wavelength), crystalCell.volume)
tt, observed = H.readIllData(observedFile, "D1B", backgFile)
#print H.getMaxNumRef(H.getS(ttMax, wavelength), crystalCell.volume)
#sMin, sMax = H.getS(ttMin, wavelength), H.getS(ttMax, wavelength)
#refList = H.hklGen(spaceGroup, crystalCell, sMin, sMax, True)
#print len(refList)
#print len(H.satelliteGen(crystalCell, symmetry, sMax, refList))
backg = H.LinSpline(None)
#print backg
basisSymmetry = copy(symmetry)
if (basisSymmetry.centerType() == 2):
# change to acentric
basisSymmetry.setCenterType(1)
basisSymmetry.setNumIrreps(1)
## Number of the basis from BasIreps (1-6)
basisIndex = 2
