Changeset 3048


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

Location:
trunk
Files:
4 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
  • trunk/GSASIIphsGUI.py

    r3045 r3048  
    10031003    Amat,Bmat = G2lat.cell2AB(generalData['Cell'][1:7])
    10041004    radii = generalData['BondRadii']
    1005     if generalData.get('DisAglCtls',{}):
    1006         radii = generalData['DisAglCtls']['BondRadii']
     1005#    if generalData.get('DisAglCtls',{}):
     1006#        radii = generalData['DisAglCtls']['BondRadii']
    10071007    atomTypes = generalData['AtomTypes']
    10081008    try:
     
    32913291       
    32923292    def OnValidProtein(event):
    3293         resNames,Probs1 = G2mth.validProtein(data,True)
    3294         resNames,Probs2 = G2mth.validProtein(data,False)
     3293        resNames,Probs1 = G2mth.validProtein(data,True)         #old version
     3294        resNames,Probs2 = G2mth.validProtein(data,False)        #new version
    32953295        print 'Plot 1 is Protein validation based on errat.f'
    32963296        print 'Ref: Colovos, C. & Yeates, T.O. Protein Science 2, 1511-1519 (1991).'
  • trunk/GSASIIstrMath.py

    r3041 r3048  
    2828import GSASIIobj as G2obj
    2929import GSASIImpsubs as G2mp
    30 G2mp.InitMP(False)  # This disables multiprocessing
     30#G2mp.InitMP(False)  # This disables multiprocessing
    3131
    3232sind = lambda x: np.sin(x*np.pi/180.)
  • trunk/config_example.py

    r3041 r3048  
    159159computations are performed in-line.
    160160'''
    161 
    162 Old_protein_validator = True
    163 ''' When True (default) select the old protein validator of Colovos & Yeates (errat) or
    164 if False use that (erratv2) of Obukhov & Yeates.
    165 '''
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