add bent crystal to defaults in energy_resolution

src/daxs/tests/test_energy_resolution.py

@@ -71,7 +71,17 @@ def test_energy_resolution_instrument():
 
     # instrument.energy_keV = 7.105
     # instrument.reflection = [6,2,0]
-    instrument.crystal_type = "bent"  # this is not part of defaults
-    deltaE = instrument.calc_deltaE(detailed=True)
-    print(deltaE)
-    assert deltaE
+    # instrument.crystal_type = "bent"  # this is not part of defaults
+    [
+        dE_tot,
+        dE_Darwin,
+        dE_sx,
+        dE_sy,
+        dE_sz,
+        dE_pixel,
+        dE_Johann,
+        dE_offRowland,
+        dE_stress,
+    ] = instrument.calc_deltaE(detailed=True)
+    print(dE_tot)
+    assert dE_tot

src/daxs/utils/energy_resolution.py

@@ -73,6 +73,7 @@ class Instrument:
         """
         to have something that makes sense (only inputs)
         """
+        self.crystal_type = "bent"
         self.energy_keV = 7.105
         self.reflection = [6, 2, 0]
         self.material = "Ge"
@@ -425,8 +426,8 @@ def _calc_deltaE_diced(
     energy_keV,
     reflection,
     Rowland_radius,
-    asymmetry,
-    mask,
+    asymmetry=0,  # no asymmetry
+    mask=100,  # no mask
     material="Si",
     debyeWaller=1.0,
     det_pixel_size=55,
@@ -523,7 +524,7 @@ def _calc_deltaE_bent(
     asymmetry=0,
     mask=100,
     material="Si",
-    det_pixel_size=None,
+    det_pixel_size=55,  # maxipix
     z_offRowland=0,
     source_size=[20, 10, 10],
     debyeWaller=1,
@@ -570,16 +571,25 @@ def _calc_deltaE_bent(
 
     # calculate dE_stress
     # TODO: also for compounds:
-    f2 = -xraylib.Fii(
-        xraylib.SymbolToAtomicNumber(material), energy_keV
-    )  # it is negative
-    # print(f2)
-    mass_density = (
-        xraylib.ElementDensity(xraylib.SymbolToAtomicNumber(material)) * 1e6
-    )  # g/m3
-    mass_number = 2 * xraylib.SymbolToAtomicNumber(material)  # units. Works for Si, Ge
-
-    atomic_density = mass_density * cs.Avogadro / mass_number  # units / m3
+    if material in ['Si', 'Ge']:
+        f2 = -xraylib.Fii(
+            xraylib.SymbolToAtomicNumber(material), energy_keV
+        )  # it is negative
+        # print(f2)
+        mass_density = (
+            xraylib.ElementDensity(xraylib.SymbolToAtomicNumber(material)) * 1e6
+        )  # g/m3
+        mass_number = 2 * xraylib.SymbolToAtomicNumber(material)  # units. Works for Si, Ge
+
+        atomic_density = mass_density * cs.Avogadro / mass_number  # units / m3
+    elif material in ['SiO2', 'AlphaQuartz', 'quartz']:
+        mass_density = 2.65 *1e6 #g/m3
+        mass_number = xraylib.SymbolToAtomicNumber('Si')+ 2* xraylib.SymbolToAtomicNumber('O')
+        atomic_density = mass_density * cs.Avogadro / mass_number  # units / m3
+        f2 = 
+    elif material in ['LiNbO3','NbLiO3']:
+        
+
 
     # print(atomic_density)
     if material == "Si":