fixed kww calculation with array of betas

nmreval/gui_qt/main/mainwindow.py

@@ -514,7 +514,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
     def _select_t1tauwidget(self, onoff: bool, pick_required: bool, block_window: bool):
         if onoff:  # tau from t1
             if self.current_graph_widget is None:
-                return
+                return pick_required, block_window
 
             idx = self.tabWidget.indexOf(self.t1tauwidget)
             if len(self.current_graph_widget) != 1:
@@ -522,7 +522,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
                                                   'Only one T1 curve can be evaluated at once')
                 self.tabWidget.removeTab(idx)
                 self.tabWidget.setCurrentIndex(0)
-                return
+                return pick_required, block_window
 
             self.tabWidget.setTabText(idx, 'T1 min (%s)' % {self.current_graph_widget.title})
 

nmreval/gui_qt/nmr/t1_from_tau.py

@@ -1,7 +1,7 @@
 from typing import List, Tuple
 
 from ...nmr.coupling import *
-from ...distributions import ColeCole, ColeDavidson, HavriliakNegami
+from ...distributions import ColeCole, ColeDavidson, HavriliakNegami, KWW
 from ...utils import pi
 from ...utils.text import convert
 
@@ -19,7 +19,7 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
 
         self.graphs = {}
 
-        self.specdens = [ColeCole, ColeDavidson, HavriliakNegami]
+        self.specdens = [ColeCole, ColeDavidson, HavriliakNegami, KWW]
         self.coupling = [Quadrupolar, Czjzek, HomoDipolar]
         self.tau_parameter = []
 
@@ -162,9 +162,9 @@ class QRelaxCalc(QtWidgets.QDialog, Ui_Dialog):
             if isinstance(p, Widget):
                 parameter.append(p.value)
             elif isinstance(p, SelectionWidget):
-                kwargs[p.argname] = p.value
+                kwargs.update(p.value)
             else:
-                raise TypeError('WTF?: Unknown widget', p)
+                raise TypeError('WTF: Unknown widget', p)
 
         dic['cp_param'] = (parameter, kwargs)
 

nmreval/math/kww.py

@@ -204,6 +204,24 @@ def _kwws_lim_hig(b):
 
 
 def kww_cos(w, tau, beta):
+    beta = np.asanyarray(beta)
+    if beta.ndim == 0:
+        return _kww_cos_single(w, tau, beta)
+
+    else:
+        tau = np.asanyarray(tau)
+        if tau.size != beta.size:
+            raise ValueError('KWW mismatched number of beta and tau')
+        else:
+            beta.reshape(tau.shape)
+            ret_val = np.zeros((w.size, tau.size))
+            for i, (tau_i, beta_i) in enumerate(zip(tau.ravel(), beta.ravel())):
+                ret_val[:, i] = _kww_cos_single(w, tau_i, beta_i)
+
+            return ret_val.reshape(-1, *tau.shape)
+
+
+def _kww_cos_single(w, tau, beta):
     """
 
     Args:
@@ -246,6 +264,24 @@ def kww_cos(w, tau, beta):
 
 # \int_0^\infty dt sin(w*t) exp(-(t/tau)^beta)
 def kww_sin(w, tau, beta):
+    beta = np.asanyarray(beta)
+    if beta.ndim == 0:
+        return _kww_sin_single(w, tau, beta)
+
+    else:
+        tau = np.asanyarray(tau)
+        if tau.size != beta.size:
+            raise ValueError('KWW mismatched number of beta and tau')
+        else:
+            beta.reshape(tau.shape)
+            ret_val = np.zeros((w.size, tau.size))
+            for i, (tau_i, beta_i) in enumerate(zip(tau.ravel(), beta.ravel())):
+                ret_val[:, i] = _kww_sin_single(w, tau_i, beta_i)
+
+            return ret_val.reshape(-1, *tau.shape)
+
+
+def _kww_sin_single(w, tau, beta):
     # check input data
     if not (0.1 <= beta <= 2.):
         raise ValueError('KWW beta is not inside range 0.1-2')

nmreval/nmr/relaxation.py

@@ -104,6 +104,8 @@ class Relaxation:
             return self.t1_bpp(omega, tau, *specdens_args, **kwargs)
         elif mode == 'dipolar':
             return self.t1_dipolar(omega, tau, *specdens_args, **kwargs)
+        else:
+            return self.t1_csa(omega, tau, *specdens_args, **kwargs)
 
     def t1_dipolar(self, omega: ArrayLike, tau: ArrayLike, *specdens_args: Any, inverse: bool = True,
                    prefactor: float = None, omega_coup: ArrayLike = None,
@@ -302,6 +304,43 @@ class Relaxation:
         else:
             return rate
 
+    def t2(self, omega: ArrayLike, tau: ArrayLike, *specdens_args: Any,
+           mode: str = 'bpp', **kwargs) -> Union[np.ndarray, float]:
+        r"""
+        Convenience function
+
+        Args:
+            omega (array-like): Frequency in 1/s (not Hz)
+            tau (array-like): Correlation times in s
+            *specdens_args: Additional parameter for spectral density.
+                If given this will replace previously set arguments during calculation
+            mode (str, {`bpp`, `dipolar`, `csa`}): Type of relaxation
+
+                - `bpp` : Homonuclear dipolar/quadrupolar interaction :func:`(see here) <nmreval.nmr.Relaxation.t1_bpp>`
+                - `dipolar` : Heteronuclear dipolar interaction :func:`(see here) <nmreval.nmr.Relaxation.t1_dipolar>`
+                - `csa` : Chemical shift interaction :func:`(see here) <nmreval.nmr.Relaxation.t1_csa>`
+
+                Default is `bpp`
+
+            **kwargs:
+
+        Returns:
+            float or ndarray:
+            A k by n array where k is length of ``omega`` and n is length of ``tau``.
+            If both are of length 1 a number is returned instead of array.
+
+        """
+        if mode not in ['bpp', 'dipolar', 'csa']:
+            raise ValueError(f'Unknown mode {mode} not `bpp`, `dipolar`, `csa`.')
+
+        # defaults to BPP
+        if mode == 'bpp':
+            return self.t2_bpp(omega, tau, *specdens_args, **kwargs)
+        elif mode == 'dipolar':
+            return self.t2_dipolar(omega, tau, *specdens_args, **kwargs)
+        else:
+            return self.t2_csa(omega, tau, *specdens_args, **kwargs)
+
     def t2_bpp(self, omega: ArrayLike, tau: ArrayLike, *specdens_args: Any,
                inverse: bool = True, prefactor: float = None) -> Union[np.ndarray, float]:
         r"""Calculate T2 under homonuclear dipolar coupling or quadrupolar coupling.