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