def __init__(self, parent):
super().__init__(parent)
self.proxy = parent
self._fit_results = ""
self._interface = InterfaceFactory()
self.initialize()
self.mapSignals()
def __init__(self,
name: str,
profileClass,
datastore: xr.Dataset,
phases=None,
parameters=None,
pattern=None):
interface = InterfaceFactory()
super(JobBase_1D, self).__init__(name,
profileClass,
datastore,
phases,
parameters,
pattern,
interface=interface)
self._x_axis_name = ''
self._y_axis_prefix = 'Intensity_'
def __init__(self,
phases: Union[Phase, Phases] = None,
parameters=None,
pattern=None,
calculator=None,
interface=None,
name: str = 'easySample'):
if isinstance(phases, Phase):
phases = Phases('Phases', phases)
elif phases is None:
phases = Phases('Phases')
if not isinstance(phases, Phases):
raise AttributeError('`phases` must be a Crystal or Crystals')
if parameters is None:
parameters = Instrument1DCWParameters.default()
if pattern is None:
pattern = Pattern1D.default()
super(Sample, self).__init__(name,
_phases=phases,
_parameters=parameters,
_pattern=pattern)
self.filename = os.path.join(tempfile.gettempdir(),
'easydiffraction_temp.cif')
print(f"Temp CIF: {self.filename}")
self.output_index = None
if calculator is not None:
self.interface = calculator
elif interface is not None:
self.interface = interface
else:
self.interface = InterfaceFactory()
__author__ = 'github.com/wardsimon'
__version__ = '0.0.1'
from easyCore import np
from easyDiffractionLib.sample import Sample
from easyDiffractionLib import Phases
from easyDiffractionLib.interface import InterfaceFactory
from easyDiffractionLib.Elements.Experiments.Experiment import Pars1D
from easyDiffractionLib.Elements.Experiments.Pattern import Pattern1D
from easyDiffractionLib.Elements.Backgrounds.Point import PointBackground, BackgroundPoint
from easyCore.Fitting.Fitting import Fitter
from easyCore.Datasets.xarray import xr
interface = InterfaceFactory()
c = Phases.from_cif_file('PbSO4.cif')
S = Sample(phases=c,
parameters=Pars1D.default(),
pattern=Pattern1D.default(),
interface=interface)
file_path = 'PbSO4_neutrons_short.xye'
data_x, data_y, data_e = np.loadtxt(file_path, unpack=True)
data_set = xr.Dataset()
data_set.easyCore.add_coordinate('tth', data_x)
data_set.easyCore.add_variable('I', ['tth'], data_y)
data_set.easyCore.sigma_attach('I', data_e)
S.parameters.wavelength = 1.912
S.parameters.u_resolution = 1.4
__author__ = 'github.com/wardsimon'
__version__ = '0.0.1'
from easyCore import np
from easyDiffractionLib.sample import Sample
from easyDiffractionLib import Phase, Phases
from easyDiffractionLib.interface import InterfaceFactory
from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters
import matplotlib.pyplot as plt
i = InterfaceFactory()
c = Phases.from_cif_file('tests/SrTiO3.cif')
S = Sample(phases=c, parameters=Instrument1DCWParameters.default(), interface=i)
x_data = np.linspace(5, 150, 10000)
y_data = i.fit_func(x_data)
i.switch('CrysPy')
S._updateInterface()
y_data2 = np.array(i.fit_func(x_data))
fig = plt.figure()
axprops = dict()
ax1 = fig.add_axes([0.1, 0.5, 0.8, 0.4], **axprops)
ax1.plot(x_data, y_data, label="CrysFML")
__author__ = 'github.com/wardsimon'
__version__ = '0.0.1'
from easyCore import np
from easyDiffractionLib.sample import Sample
from easyDiffractionLib import Phase
from easyDiffractionLib.interface import InterfaceFactory as Calculator
from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters
import matplotlib.pyplot as plt
calculator = Calculator()
phase = Phase.from_cif_file('tests/SrTiO3.cif')
sample = Sample(phases=phase,
parameters=Instrument1DCWParameters.default(),
calculator=calculator)
# sample.phase.cell.length_a = 5
sample.parameters.wavelength = 1.25
# print(S)
x_data = np.linspace(5, 150, 100)
y_data = calculator.fit_func(x_data)
plt.plot(x_data, y_data, label="CrysPy")
plt.show()
sample.parameters.wavelength = 2.5
y_data = calculator.fit_func(x_data)
from easyCore import np
from easyDiffractionLib.sample import Sample
from easyDiffractionLib import Site, Phases, Phase
from easyDiffractionLib.interface import InterfaceFactory as Calculator
from easyDiffractionLib.Profiles.P1D import Instrument1DCWParameters as CWParams
from easyDiffractionLib.Profiles.P1D import Instrument1DTOFParameters as TOFParams
from easyDiffractionLib.Profiles.P1D import Powder1DParameters
import matplotlib.pyplot as plt
calculator = Calculator()
calculator.switch('CrysPy')
atom = Site.from_pars(label="Cl1",
specie='Cl',
fract_x=0.1250,
fract_y=0.1670,
fract_z=0.1070)
atom.add_adp('Uiso', Uiso=0.0)
phase = Phase(name="p1")
phase.spacegroup.space_group_HM_name = "P 42/n c m"
phase.add_atom(atom)
phases = Phases()
phases.append(phase)
parameters = CWParams.default()
parameters.length_a = 8.56
parameters.length_c = 6.12
def main():
interface = InterfaceFactory()
print(f"Available interfaces: {interface.available_interfaces}")