Merge remote-tracking branch 'origin/development' into dislotwin-fix-tangent

examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml

@@ -4,7 +4,8 @@ references:
     International Journal of Plasticity 134:102779, 2020,
     https://doi.org/10.1016/j.ijplas.2020.102779
   - K. Sedighiani et al.,
-    Mechanics of Materials, submitted
+    Mechanics of Materials, 164:104117, 2022,
+    https://doi.org/10.1016/j.mechmat.2021.104117
 output: [rho_dip, rho_mob]
 N_sl: [12, 12]
 b_sl: [2.49e-10, 2.49e-10]

python/damask/VERSION

@@ -1 +1 @@
-v3.0.0-alpha5-336-g6871eb302
+v3.0.0-alpha5-340-g510a26ded

python/damask/_colormap.py

@@ -236,7 +236,7 @@ class Colormap(mpl.colors.ListedColormap):
 
         Parameters
         ----------
-        field : numpy.array, shape (:,:)
+        field : numpy.ndarray, shape (:,:)
             Data to be shaded.
         bounds : sequence of float, len (2), optional
             Value range (left,right) spanned by colormap.
@@ -616,7 +616,7 @@ class Colormap(mpl.colors.ListedColormap):
 
 
     @staticmethod
-    def _lab2xyz(lab: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray:
+    def _lab2xyz(lab: np.ndarray, ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
         """
         CIE Lab to CIE Xyz.
 
@@ -624,6 +624,8 @@ class Colormap(mpl.colors.ListedColormap):
         ----------
         lab : numpy.ndarray, shape (3)
             CIE lab values.
+        ref_white : numpy.ndarray, shape (3)
+            Reference white, default value is the standard 2° observer for D65.
 
         Returns
         -------
@@ -642,10 +644,10 @@ class Colormap(mpl.colors.ListedColormap):
                          f_x**3.                if f_x**3. > _EPS     else (116.*f_x-16.)/_KAPPA,
                          ((lab[0]+16.)/116.)**3 if lab[0]>_KAPPA*_EPS else lab[0]/_KAPPA,
                          f_z**3.                if f_z**3. > _EPS     else (116.*f_z-16.)/_KAPPA
-                        ])*(ref_white if ref_white is not None else _REF_WHITE)
+                        ])*ref_white
 
     @staticmethod
-    def _xyz2lab(xyz: np.ndarray, ref_white: np.ndarray = None) -> np.ndarray:
+    def _xyz2lab(xyz: np.ndarray, ref_white: np.ndarray = _REF_WHITE) -> np.ndarray:
         """
         CIE Xyz to CIE Lab.
 
@@ -653,6 +655,8 @@ class Colormap(mpl.colors.ListedColormap):
         ----------
         xyz : numpy.ndarray, shape (3)
             CIE Xyz values.
+        ref_white : numpy.ndarray, shape (3)
+            Reference white, default value is the standard 2° observer for D65.
 
         Returns
         -------
@@ -664,7 +668,6 @@ class Colormap(mpl.colors.ListedColormap):
         http://www.brucelindbloom.com/index.html?Eqn_Lab_to_XYZ.html
 
         """
-        ref_white = ref_white if ref_white is not None else _REF_WHITE
         f = np.where(xyz/ref_white > _EPS,(xyz/ref_white)**(1./3.),(_KAPPA*xyz/ref_white+16.)/116.)
 
         return np.array([

src/constants.f90

@@ -9,7 +9,8 @@ module constants
   public
 
   real(pReal), parameter :: &
-    T_ROOM = 300.0_pReal, &                                                                         !< Room temperature in K
-    K_B = 1.38e-23_pReal                                                                             !< Boltzmann constant in J/Kelvin
+    T_ROOM = 300.0_pReal, &                                                                         !< Room temperature in K. ToDo: IUPAC: 298.15
+    K_B = 1.38e-23_pReal, &                                                                         !< Boltzmann constant in J/Kelvin
+    N_A = 6.02214076e-23_pReal                                                                      !< Avogadro constant in 1/mol
 
 end module constants