Changeset 3164

Timestamp:

Nov 28, 2017 11:32:31 AM (6 years ago)

Author:

vondreele

Message:

fix neutron resonant scattering factor calcs. - neglected constant term
put tyr/except around import pypowder in G2pwd & G2math - to allow testing

Location:

trunk

Files:

• GSASIIElem.py (modified) (2 diffs)
• GSASIImath.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIElem.py

@@ -396 +396 @@
             D1 = T1**2+gam**2
             D2 = T2**2+gam**2
-            FP[i] = Re*(T0/D0+A*T1/D1+B*T2/D2)
-            FPP[i] = Im*(1/D0+A/D1+B/D2)
+            FP[i] = Re*(T0/D0+A*T1/D1+B*T2/D2)+BL[i]['BW-LS'][0]
+            FPP[i] = -Im*(1/D0+A/D1+B/D2)
         else:
             FPP[i] = BL['SL'][1]    #for Li, B, etc.
@@ -416 +416 @@
             D1 = T1**2+gam**2
             D2 = T2**2+gam**2
-            FP[i] = Re*(T0/D0+A*T1/D1+B*T2/D2)
-            FPP[i] = Im*(1/D0+A/D1+B/D2)
+            FP[i] = Re*(T0/D0+A*T1/D1+B*T2/D2)+BL[i]['BW-LS'][0]
+            FPP[i] = -Im*(1/D0+A/D1+B/D2)
         else:
             FPP[i] = np.ones(len(wave))*BL[i]['SL'][1]    #for Li, B, etc.

trunk/GSASIImath.py

@@ -31 +31 @@
 import numpy.fft as fft
 import scipy.optimize as so
-import pypowder as pwd
+try:
+    import pypowder as pyd
+except ImportError:
+    print ('pypowder is not available - profile calcs. not allowed')
 
 sind = lambda x: np.sin(x*np.pi/180.)

trunk/GSASIIpwd.py

@@ -37 +37 @@
 import GSASIIElem as G2elem
 import GSASIImath as G2mth
-import pypowder as pyd
+try:
+    import pypowder as pyd
+except ImportError:
+    print ('pypowder is not available - profile calcs. not allowed')
 try:
     import pydiffax as pyx