def _defaultData(self):
x_min = self._defaultSimulationParameters()['x_min']
x_max = self._defaultSimulationParameters()['x_max']
x_step = self._defaultSimulationParameters()['x_step']
num_points = int((x_max - x_min) / x_step + 1)
x_data = np.linspace(x_min, x_max, num_points)
data = DataStore()
data.append(
DataSet1D(name='PND',
x=x_data,
y=np.zeros_like(x_data),
x_label='2theta (deg)',
y_label='Intensity',
data_type='experiment'))
data.append(
DataSet1D(name='{:s} engine'.format(self._interface_name),
x=x_data,
y=np.zeros_like(x_data),
x_label='2theta (deg)',
y_label='Intensity',
data_type='simulation'))
data.append(
DataSet1D(name='Difference',
x=x_data,
y=np.zeros_like(x_data),
x_label='2theta (deg)',
y_label='Difference',
data_type='simulation'))
return data
def _updateCalculatedData(self):
if not self._experiment_loaded and not self._experiment_skipped:
return
self._sample.output_index = self._current_phase_index
# THIS IS WHERE WE WOULD LOOK UP CURRENT EXP INDEX
sim = self._data.simulations[0]
if self._experiment_loaded:
exp = self._data.experiments[0]
sim.x = exp.x
elif self._experiment_skipped:
x_min = float(self._simulation_parameters_as_obj['x_min'])
x_max = float(self._simulation_parameters_as_obj['x_max'])
x_step = float(self._simulation_parameters_as_obj['x_step'])
num_points = int((x_max - x_min) / x_step + 1)
sim.x = np.linspace(x_min, x_max, num_points)
sim.y = self._interface.fit_func(sim.x)
hkl = self._interface.get_hkl()
self.parent.chartsLogic._plotting_1d_proxy.setCalculatedData(
sim.x, sim.y) # noqa: E501
self.parent.chartsLogic._plotting_1d_proxy.setBraggData(
hkl['ttheta'], hkl['h'], hkl['k'], hkl['l']) # noqa: E501
b = BaseObj('line', m=Parameter('m', 1), c=Parameter('c', 1))
def fit_fun(x, *args, **kwargs):
# In the real case we would gust call the evaluation fn without reference to the BaseObj
return b.c.raw_value + b.m.raw_value * x
f = Fitter()
f.initialize(b, fit_fun)
nx = 1E3
x_min = 0
x_max = 100
x = np.linspace(x_min, x_max, num=int(nx))
y1 = 2 * x - 1 + 5 * (np.random.random(size=x.shape) - 0.5)
x2 = x + 20
y2 = 2 * x2 - 1 + 5 * (np.random.random(size=x2.shape) - 0.5)
d.easyCore.add_coordinate('x1', x)
d.easyCore.add_variable('y1', ['x1'], y1, auto_sigma=True)
d.easyCore.add_coordinate('x2', x2)
d.easyCore.add_variable('y2', ['x2'], y2, auto_sigma=True)
res = d.easyCore.fit(f, ['y1', 'y2'])
fig, axs = plt.subplots(1, len(res), sharey=True)
for idx, r in enumerate(res):
r.y_obs.plot(ax=axs[idx])
r.y_calc.plot(ax=axs[idx])
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")
ax1.legend()
axprops['sharex'] = ax1
# axprops['sharey'] = ax1
# force x axes to remain in register, even with toolbar navigation
parameters.resolution_u = 0.1447
parameters.resolution_v = -0.4252
parameters.resolution_w = 0.3864
parameters.resolution_x = 0.0
parameters.resolution_y = 0.0
pattern = Powder1DParameters.default()
pattern.zero_shift = 0.0
pattern.scale = 100.0
S = Sample(phases=phases,
parameters=parameters,
pattern=pattern,
calculator=calculator)
x_data = np.linspace(1, 120, 500)
y_data = calculator.fit_func(x_data)
plt.plot(x_data, y_data, label="CW")
plt.show()
phases = S.phases[0]
pattern = S.pattern
parameters = TOFParams.default()
parameters.length_a = 8.56
parameters.length_c = 6.12
parameters.length_b = 8.56
parameters.dtt1 = 6167.24700
parameters.dtt2 = -2.28000
parameters.ttheta_bank = 145.00
# rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the # embedded rST text block: p1 = Pendulum.from_pars() # Another pendulum with Amplitude = 5 p2 = Pendulum.from_pars(A=5) # Another pendulum with Frequency = 4 p3 = Pendulum.from_pars(A=5, f=4) # Another pendulum with Phase = pi/2 p4 = Pendulum.from_pars(A=5, f=4, p=np.pi/2) #%% # Plotting t = np.linspace(0, 3, 601) fig = plt.figure() gs = fig.add_gridspec(2, 2) (ax1, ax2), (ax3, ax4) = gs.subplots(sharex='col', sharey='row') p1.plot(t, axis=ax1) p2.plot(t, axis=ax2) p3.plot(t, axis=ax3) p4.plot(t, axis=ax4) fig.show() #%% # Multiple Examples # ***************** # To include embedded rST, use a line of >= 20 ``#``'s or ``#%%`` between your # rST and your code. This separates your example # into distinct text and code blocks. You can continue writing code below the