Changeset 3396


Ignore:
Timestamp:
May 22, 2018 3:51:10 PM (3 years ago)
Author:
vondreele
Message:

set refList=False for a couple of calls to GetHistogramPhaseData? where reflection list shouldn't be rebuilt
fix OnDrawDist? to report Sym Ops correctly
Move atom labels over 4 spaces to be clear of atom ball

Location:
trunk
Files:
7 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIconstrGUI.py

    r3373 r3396  
    203203    else:
    204204        histDict = Histograms
    205     hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False)
     205    hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
    206206    hapList = sorted([i for i in hapDict.keys() if i.split(':')[2] not in ('Type',)])
    207207    if seqList: # convert histogram # to wildcard
  • trunk/GSASIIdataGUI.py

    r3394 r3396  
    42404240        rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
    42414241        Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtable,BLtable,MFtable,maxSSwave = G2stIO.GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False)       
    4242         hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False)
     4242        hapVary,hapDict,controlDict = G2stIO.GetHistogramPhaseData(Phases,histDict,Print=False,resetRefList=False)
    42434243        histVary,histDict,controlDict = G2stIO.GetHistogramData(histDict,Print=False)
    42444244        varyList = rbVary+phaseVary+hapVary+histVary
  • trunk/GSASIIphsGUI.py

    r3393 r3396  
    57345734        cx = colLabels.index('x')
    57355735        cn = colLabels.index('Name')
     5736        cs = colLabels.index('Sym Op')
    57365737        for i in indx:
    57375738            atom = atomDData[i]
    57385739            Dx = np.array(atom[cx:cx+3])-viewPt
    57395740            dist = np.sqrt(np.sum(np.inner(Amat,Dx)**2,axis=0))
    5740             print ('Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cx+3],dist))
     5741            print ('Atom: %8s (%12s) distance = %.3f'%(atom[cn],atom[cs],dist))
    57415742   
    57425743    def OnDrawDAT(event):
  • trunk/GSASIIplot.py

    r3392 r3396  
    76247624        GL.glMultMatrixf(matRot)
    76257625        GL.glRotate(180,1,0,0)             #fix to flip about x-axis
    7626         text = gltext.Text(text=label,font=Font,foreground=color)
     7626        text = gltext.Text(text='   '+label,font=Font,foreground=color)
    76277627        text.draw_text(scale=0.025)
    76287628        GL.glEnable(GL.GL_LIGHTING)
     
    77617761                ballScale = drawingData['ballScale']
    77627762                if atNum < 0:
    7763                     radius = 0.2
     7763                    radius = 0.3
    77647764                elif 'H' == atom[ct]:
    77657765                    if drawingData['showHydrogen']:
  • trunk/GSASIIspc.py

    r3393 r3396  
    31723172    Ax = A.split('+')
    31733173    Ax[0] = int(Ax[0])
    3174     iC = 0
     3174    iC = 1
    31753175    if Ax[0] < 0:
    3176         iC = 1
     3176        iC = -1
    31773177    Ax[0] = abs(Ax[0])
    31783178    nA = Ax[0]%100-1
     
    31853185    else:
    31863186        cellA = np.zeros(3)
    3187     newX = Cen+(1-2*iC)*(np.inner(M,X).T+T)+cellA
     3187    newX = Cen+iC*(np.inner(M,X).T+T)+cellA
    31883188    if len(Uij):
    31893189        U = Uij2U(Uij)
     
    31993199    Ax = A.split('+')
    32003200    Ax[0] = int(Ax[0])
     3201    iC = 1
     3202    if Ax[0] < 0:
     3203        iC = -1
    32013204    Ax[0] = abs(Ax[0])
    32023205    nA = Ax[0]%100-1
     
    32053208        newMom = -(np.inner(Mom,M).T)*nl.det(M)
    32063209    else:
    3207         newMom = -(np.inner(Mom,M).T)*SGData['MagMom'][nA-1]*nl.det(M)
     3210        newMom = -np.inner(Mom,M).T*SGData['MagMom'][nA-1]
    32083211    return newMom
    32093212       
  • trunk/fsource/pyspg.for

    r2401 r3396  
    5454      INTEGER*4     ICEN,NSYM
    5555      REAL*4        SGMTRX(NSYM,3,3),SGTRNS(NSYM,3),SGCEN(NCV,3)
    56       REAL*4        CEN(3,4),HKL(4,24),XH(4)
     56      REAL*4        CEN(3,NCV),HKL(4,24),XH(4)
    5757      INTEGER*4     JRT(3,5,24),JHK,NCV
    5858
  • trunk/fsource/spsubs/genhkl.for

    r341 r3396  
    1212      INTEGER*4     ICEN                ! Flag indicating 1bar
    1313      INTEGER*4     NCV                 ! The number of lattice centering vectors
    14       REAL*4        CEN(3,4)            ! The lattice centering vectors
     14      REAL*4        CEN(3,NCV)            ! The lattice centering vectors
    1515
    1616!Output data list
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