Changeset 526 for trunk/GSASIIphsGUI.py


Ignore:
Timestamp:
Apr 2, 2012 2:30:28 PM (10 years ago)
Author:
vondreele
Message:

make SetNewPhase? routine in GSASIIIO.py to initialize phase info
begin Fourier map search routine
fix atom plotting if no map

File:
1 edited

Legend:

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  • trunk/GSASIIphsGUI.py

    r522 r526  
    34693469        try:
    34703470            mapData = generalData['Map']
    3471             contLevel = drawingData['contourLevel']*mapData['rhoMax']
    3472             rho = ma.array(mapData['rho'],mask=(mapData['rho']<contLevel))
     3471            contLevel = mapData['cutOff']*mapData['rhoMax']/100.
     3472            rho = copy.copy(mapData['rho'])     #don't mess up original
    34733473        except KeyError:
    34743474            print '**** ERROR - Fourier map not defined'
    34753475            return
    3476         indx = np.array(ma.nonzero(rho)).T
    3477         steps = 1./np.array(rho.shape)
    3478         rhoXYZ = indx*steps
    3479         print rhoXYZ
     3476        peaks = []
     3477        while True:
     3478            rhoMask = ma.array(rho,mask=(mapData['rho']<contLevel))
     3479            indx = np.array(ma.nonzero(rhoMask)).T
     3480            rhoList = np.array([rho[i,j,k] for i,j,k in indx])
     3481            rhoMax = np.max(rhoList)
     3482            rMI = indx[np.argmax(rhoList)]
     3483            print rMI,rhoMax
     3484            break
     3485#            steps = 1./np.array(rho.shape)
     3486#            rhoXYZ = indx*steps
    34803487        print 'search Fourier map'
    34813488       
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