Changeset 3048 for trunk/GSASIImath.py


Ignore:
Timestamp:
Sep 5, 2017 4:00:51 PM (4 years ago)
Author:
vondreele
Message:

remove item from config_example.py
fix bug in FindAtomsDraw?
implement multiprocessing for refinement - seems ok

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIImath.py

    r3045 r3048  
    26572657                tgts += list(Boxes[jbox[0],jbox[1],jbox[2]])
    26582658        tgts = list(set(tgts))
     2659        tgts = [tgt for tgt in tgts if atom[:3] != cartAtoms[tgt][:3]]    #exclude same residue
    26592660        tgts = [tgt for tgt in tgts if np.sum((XYZ[ia]-XYZ[tgt])**2) < dsmax]
    2660         tgts = [tgt for tgt in tgts if atom[:3] != cartAtoms[tgt][:3]]    #exclude same residue
    26612661        ires = int(atom[0])
    26622662        if old:
     
    26862686        IntAct = chainIntAct[ich]
    26872687        nRes = len(IntAct)
    2688         Probs = [0.,0.,0.,0.]
     2688        Probs = [0.,0.,0.,0.]   #skip 1st 4 residues in chain
    26892689        for i in range(4,nRes-4):
    26902690            mtrx = np.zeros(5)
     
    27122712                prob = np.inner(np.inner(mtrx,b1),mtrx)
    27132713            Probs.append(prob)
    2714         Probs += 4*[0.,]
     2714        Probs += 4*[0.,]        #skip last 4 residues in chain
    27152715        chainProb += Probs
    27162716    return resNames,chainProb
Note: See TracChangeset for help on using the changeset viewer.