Changeset 3030 for trunk/GSASIImath.py

Timestamp:

Aug 28, 2017 3:29:45 PM (5 years ago)

Author:

vondreele

Message:

make protein validation work with old (works) and new (doesn't work) errat versions via config control
add reference text to console out put for protein validation
contour plots for PWDR q-plots & d-plots - now not allowed as X-axes not linear as required for contour plots.

File:

• trunk/GSASIImath.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -2565 +2565 @@
 ###############################################################################
 
-def validProtein(Phase):
+def validProtein(Phase,old):
     
     def sumintact(intact):
@@ -2574 +2574 @@
     resNames = ['ALA','ARG','ASN','ASP','CYS','GLN','GLU','GLY','HIS','ILE',
         'LEU','LYS','MET','PHE','PRO','SER','THR','TRP','TYR','VAL','MSE']
-    old = True          #use errat version 1 math
 # data from errat.f
     b1_old = np.array([ 
@@ -2660 +2659 @@
                 tgts += list(Boxes[jbox[0],jbox[1],jbox[2]])
         tgts = list(set(tgts))
-        tgts = [tgt for tgt in tgts if np.sum((XYZ[ia]-XYZ[tgt])**2) <= dsmax]
+        tgts = [tgt for tgt in tgts if np.sum((XYZ[ia]-XYZ[tgt])**2) < dsmax]
         tgts = [tgt for tgt in tgts if atom[:3] != cartAtoms[tgt][:3]]    #exclude same residue
         ires = int(atom[0])