dev #297
@ -677,9 +677,10 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
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from ..math.skipping import QSkipDialog
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dial = QSkipDialog(self)
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dial.exec()
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res = dial.exec()
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self.management.skip_points(**dial.get_arguments())
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if res:
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self.management.skip_points(**dial.get_arguments())
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@QtCore.pyqtSlot(name='on_action_coup_calc_triggered')
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def coupling_dialog(self):
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@ -95,7 +95,7 @@ def _integrate_c(func, omega: np.ndarray, temperature: np.ndarray, tau0: float,
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for o, t in product(omega, temperature):
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c = (c_double * 5)(o, tau0, e_m, e_b, t)
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user_data = cast(pointer(c), c_void_p)
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area = quad(LowLevelCallable(func, user_data), 0, np.infty, epsabs=1e-13)[0]
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area = quad(LowLevelCallable(func, user_data), 0, np.inf, epsabs=1e-13)[0]
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res.append(area)
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@ -111,7 +111,7 @@ def _integrate_py(func, axis, temp, tau0, e_m, e_b):
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e_axis = np.linspace(max(0., e_m - 50*e_b), e_m + 50*e_b, num=5001)
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ret_val = []
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for o, tt in product(x, temperature):
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ret_val.append(simpson(func(e_axis, o, tau0, e_m, e_b, tt), e_axis))
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ret_val.append(simpson(y=func(e_axis, o, tau0, e_m, e_b, tt), x=e_axis))
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ret_val = np.array(ret_val).reshape(x.shape[0], temperature.shape[0])
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