Changeset 2943 for branch


Ignore:
Timestamp:
Jul 25, 2017 4:46:10 PM (4 years ago)
Author:
vondreele
Message:

fix H-atom placement/view problem

Location:
branch/2frame
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • branch/2frame/GSASIImath.py

    r2942 r2943  
    42424242    out_n.put(nsflist)
    42434243
    4244 def MPmcsaSearch(nCyc,data,RBdata,reflType,reflData,covData):
     4244def MPmcsaSearch(nCyc,data,RBdata,reflType,reflData,covData,nprocs):
    42454245    import multiprocessing as mp
    42464246   
    4247     nprocs = max(1,mp.cpu_count()-1)       #leave one processor available for other work
    42484247    out_q = mp.Queue()
    42494248    out_t = mp.Queue()
  • branch/2frame/GSASIIphsGUI.py

    r2942 r2943  
    11321132        if 'Algolrithm' in generalData.get('MCSA controls',{}) or \
    11331133            'MCSA controls' not in generalData:
    1134             generalData['MCSA controls'] = {'Data source':'','Annealing':[50.,0.001,50],
    1135             'dmin':2.0,'Algorithm':'log','Jump coeff':[0.95,0.5],'boltzmann':1.0,
    1136             'fast parms':[1.0,1.0,1.0],'log slope':0.9,'Cycles':1,'Results':[],'newDmin':True}
     1134            generalData['MCSA controls'] = {'Data source':'','Annealing':[0.7,0.1,250],
     1135            'dmin':2.8,'Algorithm':'log','fast parms':[0.8,0.6],'log slope':0.9,
     1136            'Cycles':1,'Results':[],'newDmin':True}
    11371137        if 'AtomPtrs' not in generalData:
    11381138            generalData['AtomPtrs'] = [3,1,7,9]
     
    27642764        if 'DisAglCtls' in generalData:
    27652765            DisAglCtls = generalData['DisAglCtls']
     2766        dlg = G2G.DisAglDialog(G2frame,DisAglCtls,generalData,Reset=False)
     2767        if dlg.ShowModal() == wx.ID_OK:
     2768            DisAglCtls = dlg.GetData()
    27662769            if 'H' not in DisAglCtls['AtomTypes']:
    27672770                DisAglCtls['AtomTypes'].append('H')
    27682771                DisAglCtls['AngleRadii'].append(0.5)
    27692772                DisAglCtls['BondRadii'].append(0.5)
    2770         dlg = G2G.DisAglDialog(G2frame,DisAglCtls,generalData,Reset=False)
    2771         if dlg.ShowModal() == wx.ID_OK:
    2772             DisAglCtls = dlg.GetData()
    27732773        else:
    27742774            dlg.Destroy()
     
    28512851        else:
    28522852            wx.MessageBox('No candidates found',caption='Add H atom Error',style=wx.ICON_EXCLAMATION)
    2853                
     2853       
    28542854    def OnHydAtomUpdate(event):
    28552855        generalData = data['General']
     
    77907790                G2plt.PlotXYZ(G2frame,XY,rcov,labelX='ref No.',labelY='ref No.',newPlot=False,Title='Reflection covariance matrix')
    77917791            else:
    7792                 Results,sftime,numsf = G2mth.MPmcsaSearch(nCyc,data,RBdata,reflType,reflData,covData)
     7792                nprocs = GSASIIpath.GetConfigValue('Multiprocessing_cores')
     7793                Results,sftime,numsf = G2mth.MPmcsaSearch(nCyc,data,RBdata,reflType,reflData,covData,nprocs)
    77937794                MCSAdata['Results'] += Results   #+= to  any saved ones
    77947795            print ' Total SF time: %.2f MC/SA run time: %.2f Nsfcalc: %d'%(sftime,time.time()-time1,numsf)
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