Changeset 4998


Ignore:
Timestamp:
Jul 21, 2021 3:04:47 PM (3 months ago)
Author:
toby
Message:

partial fix of magnetic constraints (still need to deal w/unvaried items; fullrmc minor stuff

Location:
trunk
Files:
5 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIconstrGUI.py

    r4983 r4998  
    17071707            Opr *= -1
    17081708        XOpr = np.inner(Opr,Trans)
     1709        invOpr = nl.inv(XOpr)
    17091710        for i,ix in enumerate(list(CSX[0])):
    17101711            if not ix:
     
    17131714            IndpCon = [1.0,G2obj.G2VarObj('%d::%s:%d'%(npId,name,ia))]
    17141715            DepCons = []
    1715             for iop,opval in enumerate(XOpr[i]):
    1716                 if opval:
     1716            for iop,opval in enumerate(invOpr[i]):
     1717                if abs(opval) > 1e-6:
    17171718                    DepCons.append([opval,G2obj.G2VarObj('%d::%s:%s'%(opId,xnames[iop],iat))])
    17181719            if len(DepCons) == 1:
    17191720                constraints['Phase'].append([DepCons[0],IndpCon,None,None,'e'])
    17201721            elif len(DepCons) > 1:
    1721                 for Dep in DepCons:
    1722                     Dep[0] *= -1
     1722                IndpCon[0] = -1.
    17231723                constraints['Phase'].append([IndpCon]+DepCons+[0.0,None,'c'])
    17241724        for name in ['Afrac','AUiso']:
     
    17611761
    17621762    # constraints on lattice parameters between phases
    1763 #    T = nl.inv(Trans).T
    1764     # T = Trans.T
    1765     # conMat = [
    1766     #     [T[0,0]**2,T[0,1]**2,T[0,2]**2,T[0,0]*T[0,1],T[0,0]*T[0,2],T[0,1]*T[0,2]],
    1767     #     [T[1,0]**2,T[1,1]**2,T[1,2]**2,T[1,0]*T[1,1],T[1,0]*T[1,2],T[1,1]*T[1,2]],
    1768     #     [T[2,0]**2,T[2,1]**2,T[2,2]**2,T[2,0]*T[2,1],T[2,0]*T[2,2],T[2,1]*T[2,2]],
    1769     #     [2.*T[0,0]*T[1,0],2.*T[0,1]*T[1,1],2.*T[0,2]*T[1,2],T[0,0]*T[1,1]+T[0,1]*T[1,0],T[0,0]*T[1,2]+T[0,2]*T[1,0],T[0,1]*T[1,2]+T[0,2]*T[1,1]],
    1770     #     [2.*T[0,0]*T[2,0],2.*T[0,1]*T[2,1],2.*T[0,2]*T[2,2],T[0,0]*T[2,1]+T[0,1]*T[2,0],T[0,0]*T[2,2]+T[0,2]*T[2,0],T[0,1]*T[2,2]+T[0,2]*T[2,1]],
    1771     #     [2.*T[1,0]*T[2,0],2.*T[1,1]*T[2,1],2.*T[1,2]*T[2,2],T[1,0]*T[2,1]+T[1,1]*T[2,0],T[1,0]*T[2,2]+T[1,2]*T[2,0],T[1,1]*T[2,2]+T[1,2]*T[2,1]]
    1772     #     ]
    1773     # Gnew = conMat * A:
    1774 #         T00**2*a0  T01**2*a1 T02**2*a2 T00*T01*a3    T00*T02*a4    T01*T02*a5
    1775 #         T10**2*a0  T11**2*a1 T12**2*a2 T10*T11*a3    T10*T12*a4    T11*T12*a5
    1776 #         T20**2*a0  T21**2*a1 T22**2*a2 T20*T21*a3    T20*T22*a4    T21*T22*a5
    1777 #         2*T00*T10*a0      2*T01*T11*a1     2*T02*T12*a2     (T00*T11 + T01*T10)*a3      (T00*T12 + T02*T10)*a4      (T01*T12 + T02*T11)*a5
    1778 #         2*T00*T20*a0      2*T01*T21*a1     2*T02*T22*a2     (T00*T21 + T01*T20)*a3      (T00*T22 + T02*T20)*a4      (T01*T22 + T02*T21)*a5
    1779 #         2*T10*T20*a0      2*T11*T21*a1     2*T12*T22*a2     (T10*T21 + T11*T20)*a3      (T10*T22 + T12*T20)*a4      (T11*T22 + T12*T21)*a5
    1780     # Generated as symbolic code using:
    1781     # import sym
    1782     # A0, A1, A2, A3, A4, A5 = sym.symbols('A0, A1, A2, A3, A4, A5')
    1783     # G = sym.Matrix([ [A0,    A3/2.,  A4/2.], [A3/2.,  A1,    A5/2.], [A4/2., A5/2.,    A2]])
    1784     # transformation matrix
    1785     # T00, T10, T20, T01, T11, T21, T02, T12, T22 = sym.symbols('T00, T10, T20, T01, T11, T21, T02, T12, T22')
    1786     # Tr = sym.Matrix([ [T00, T10, T20], [T01, T11, T21], [T02, T12, T22],])
    1787     # Gnew = (Tr.T*G)*Tr
    1788    
    1789     #print('old A',G2lat.cell2A(oldPhase['General']['Cell'][1:7]))
    1790     #print('new A',G2lat.cell2A(newPhase['General']['Cell'][1:7]))
    1791    
    1792 #this is still incorrect for hex/trig/ortho/tetragonal --> monoclinic
    1793    
    1794 #    for iAnew,Asi in enumerate(['A0','A1','A2','A3','A4','A5']): # loop through A[i] for new cell
    1795 #        Nparm = str(npId) + '::' + Asi
    1796 #        if Nparm != SetUniqAj(npId,iAnew,nSGData):
    1797 #            continue # skip: Ai constrained from Aj or must be zero
    1798 #        multDict = {}
    1799 #        for iAorg in range(6):
    1800 #            cA = conMat[iAnew][iAorg] # coeff for A[i] in constraint matrix
    1801 #            if abs(cA) < 1.e-8: continue
    1802 #            parm = SetUniqAj(opId,iAorg,oSGData) # translate to unique A[i] in original cell
    1803 #            if not parm: continue # must be zero
    1804 #            # sum coeff
    1805 #            if parm in multDict:
    1806 #                multDict[parm] += cA
    1807 #            else:
    1808 #                multDict[parm] = cA
    1809 #        # any non-zero multipliers?
    1810 #        maxMult = 0
    1811 #        for i in multDict:
    1812 #            maxMult = max(maxMult,abs(multDict[i]))
    1813 #        if maxMult <= 0:  # Nparm computes as zero; Fix this parameter
    1814 #            constraints['Phase'] += [[
    1815 #                [0.0,G2obj.G2VarObj(Nparm)],
    1816 #                None,None,'h']]
    1817 #        elif len(multDict) == 1:        # create equivalence
    1818 #            key = list(multDict.keys())[0]
    1819 #            constraints['Phase'] += [[
    1820 #                [1.0,G2obj.G2VarObj(key)],
    1821 #                [multDict[key],G2obj.G2VarObj(Nparm)],
    1822 #                None,None,'e']]
    1823 #        else:                           # create constraint
    1824 #            constr = [[-1.0,G2obj.G2VarObj(Nparm)]]
    1825 #            for key in multDict:
    1826 #                constr += [[multDict[key],G2obj.G2VarObj(key)]]
    1827 #            constr += [0.0,None,'c']
    1828 #            constraints['Phase'] += [constr]
    1829    
     1763    Aold = G2lat.cell2A(oldPhase['General']['Cell'][1:7])
     1764    if True: # debug
     1765        constraints['Phase'] += G2lat.GenCellConstraints(Trans,opId,npId,Aold,True)
     1766        print('old A*',G2lat.cell2A(oldPhase['General']['Cell'][1:7]))
     1767        print('new A*',G2lat.cell2A(newPhase['General']['Cell'][1:7]))
     1768        print('old cell',oldPhase['General']['Cell'][1:7])
     1769        print('new cell',newPhase['General']['Cell'][1:7])
     1770    else:
     1771        constraints['Phase'] += G2lat.GenCellConstraints(Trans,opId,npId,Aold)
     1772
    18301773    # constraints on HAP Scale, etc.
    18311774    for hId,hist in enumerate(UseList):    #HAP - seems OK
  • trunk/GSASIIlattice.py

    r4974 r4998  
    282282    newCell[6] = calc_V(cell2A(newCell[:6]))
    283283    return newCell
    284    
     284
     285# code to generate lattice constraint relationships between two phases
     286# (chemical & magnetic) related by a transformation matrix.
     287
     288def symInner(M1,M2):
     289    '''Compute inner product of two square matrices with symbolic processing
     290    Use dot product because sympy does not define an inner product primitive
     291
     292    This requires that M1 & M2 be two sympy objects, as created in
     293    GenerateCellConstraints().
     294
     295    Note that this is only used to do the symbolic math needed to generate
     296    cell relationships. It is not used normally in GSAS-II.
     297    '''
     298    import sympy as sym
     299    prodOuter = []
     300    for i in range(3):
     301        prod = []
     302        for j in range(3):
     303            prod.append(M1[i,:].dot(M2[j,:]))
     304        prodOuter.append(prod)
     305    return sym.Matrix(prodOuter)
     306
     307def GenerateCellConstraints():
     308    '''Generate unit cell constraints for transforming one set of A tensor
     309    values to another using symbolic math (requires the sympy package)
     310
     311    Note that this is only used to do the symbolic math needed to generate
     312    cell relationships. It is not used normally in GSAS-II.
     313    '''
     314    import sympy as sym
     315    # define A tensor for starting cell
     316    A0, A1, A2, A3, A4, A5 = sym.symbols('A0, A1, A2, A3, A4, A5')
     317    G = sym.Matrix([ [A0,    A3/2.,  A4/2.],
     318                     [A3/2.,  A1,    A5/2.],
     319                     [A4/2.,  A5/2.,   A2 ]] )
     320    # define transformation matrix
     321    T00, T10, T20, T01, T11, T21, T02, T12, T22 = sym.symbols(
     322        'T00, T10, T20, T01, T11, T21, T02, T12, T22')
     323    Tr = sym.Matrix([ [T00, T10, T20], [T01, T11, T21], [T02, T12, T22],])
     324    # apply transform
     325    newG = symInner(symInner(Tr,G),Tr).expand()
     326    # define A tensor for converted cell
     327    return [newG[0,0],newG[1,1],newG[2,2],2.*newG[0,1],2.*newG[0,2],2.*newG[1,2]]
     328
     329def subVals(expr,A,T):
     330    '''Evaluate the symbolic expressions by substituting for A0-A5 & Tij
     331
     332    This can be used on the cell relationships created in
     333    :func:`GenerateCellConstraints` like this::
     334
     335       Trans = np.array([ [2/3, 4/3, 1/3], [-1, 0, 0], [-1/3, -2/3, 1/3] ])
     336       T = np.linalg.inv(Trans).T
     337       print([subVals(i,Aold,T) for i in GenerateCellConstraints()])
     338
     339    :param list expr: a list of sympy expressions.
     340    :param list A: This is the A* tensor as defined above.
     341    :param np.array T: a 3x3 transformation matrix where,
     342       Trans = np.array([ [2/3, 4/3, 1/3], [-1, 0, 0], [-1/3, -2/3, 1/3] ])
     343       (for a' = 2/3a + 4/3b + 1/3c; b' = -a; c' = -1/3, -2/3, 1/3)
     344       then T = np.linalg.inv(Trans).T
     345
     346    Note that this is only used to do the symbolic math needed to generate
     347    cell relationships. It is not used normally in GSAS-II.
     348    '''
     349    import sympy as sym
     350    A0, A1, A2, A3, A4, A5 = sym.symbols('A0, A1, A2, A3, A4, A5')
     351    # transformation matrix
     352    T00, T10, T20, T01, T11, T21, T02, T12, T22 = sym.symbols(
     353        'T00, T10, T20, T01, T11, T21, T02, T12, T22')
     354    vals = dict(zip([T00, T10, T20, T01, T11, T21, T02, T12, T22],T.ravel()))
     355    vals.update(dict(zip([A0, A1, A2, A3, A4, A5],A)))
     356    return float(expr.subs(vals))
     357
     358# some sample test code using the routines above follows::
     359# Trans = np.array([ [2/3, 4/3, 1/3], [-1, 0, 0], [-1/3, -2/3, 1/3] ])
     360# Mat = np.linalg.inv(Trans).T
     361# Aold = [0.05259986634758891, 0.05259986634758891, 0.005290771904550856, 0.052599866347588925, 0, 0]
     362# Anew = [0.018440738491448085, 0.03944989976069168, 0.034313054205100654, 0, -0.00513684555559103, 0]
     363# cellConstr = G2lat.GenerateCellConstraints()
     364# calcA = [G2lat.subVals(i,Aold,Mat) for i in cellConstr]
     365# print('original   xform A',Anew)
     366# print('calculated xfrom A',calcA)
     367# print('input')
     368# print('  old cell',G2lat.A2cell(Aold))
     369# print('  new cell',G2lat.A2cell(Anew))
     370# print('derived results')
     371# print('  from eq.',G2lat.A2cell(calcA))
     372# print('  diffs   ',np.array(G2lat.A2cell(calcA)) - G2lat.A2cell(Anew))
     373
     374def fmtCellConstraints(cellConstr):
     375    '''Format the cell relationships created in :func:`GenerateCellConstraints`
     376    in a format that can be used to generate constraints.
     377
     378    Use::
     379
     380      cXforms = G2lat.fmtCellConstraints(G2lat.GenerateCellConstraints())
     381
     382    Note that this is only used to do the symbolic math needed to generate
     383    cell relationships. It is not used normally in GSAS-II.
     384    '''
     385    import re
     386    import sympy as sym
     387    A3, A4, A5 = sym.symbols('A3, A4, A5')
     388    consDict = {}
     389    for num,cons in enumerate(cellConstr):
     390        cons = str(cons.factor(A3,A4,A5,deep=True).simplify())
     391        cons = re.sub('T([0-2]?)([0-2]?)',r'T[\2,\1]',cons) # Tij to T[j,i]
     392        l = []
     393        for i in str(cons).split('+'):
     394            if ')' in i:
     395                l[-1] += ' + ' + i.strip()
     396            else:
     397                l.append(i.strip())
     398        print("\nA'{} = ".format(num),str(cons))
     399        consDict[num] = l
     400    return consDict
     401
     402cellXformRelations = {0: ['1.0*A0*T[0,0]**2',
     403                              '1.0*A1*T[0,1]**2',
     404                              '1.0*A2*T[0,2]**2',
     405                              '1.0*A3*T[0,0]*T[0,1]',
     406                              '1.0*A4*T[0,0]*T[0,2]',
     407                              '1.0*A5*T[0,1]*T[0,2]'],
     408                    1: ['1.0*A0*T[1,0]**2',
     409                            '1.0*A1*T[1,1]**2',
     410                            '1.0*A2*T[1,2]**2',
     411                            '1.0*A3*T[1,0]*T[1,1]',
     412                            '1.0*A4*T[1,0]*T[1,2]',
     413                            '1.0*A5*T[1,1]*T[1,2]'],
     414                    2: ['1.0*A0*T[2,0]**2',
     415                            '1.0*A1*T[2,1]**2',
     416                            '1.0*A2*T[2,2]**2',
     417                            '1.0*A3*T[2,0]*T[2,1]',
     418                            '1.0*A4*T[2,0]*T[2,2]',
     419                            '1.0*A5*T[2,1]*T[2,2]'],
     420                    3: ['2.0*A0*T[0,0]*T[1,0]',
     421                            '2.0*A1*T[0,1]*T[1,1]',
     422                            '2.0*A2*T[0,2]*T[1,2]',
     423                            '1.0*A3*(T[0,0]*T[1,1] + T[1,0]*T[0,1])',
     424                            '1.0*A4*(T[0,0]*T[1,2] + T[1,0]*T[0,2])',
     425                            '1.0*A5*(T[0,1]*T[1,2] + T[1,1]*T[0,2])'],
     426                    4: ['2.0*A0*T[0,0]*T[2,0]',
     427                            '2.0*A1*T[0,1]*T[2,1]',
     428                            '2.0*A2*T[0,2]*T[2,2]',
     429                            '1.0*A3*(T[0,0]*T[2,1] + T[2,0]*T[0,1])',
     430                            '1.0*A4*(T[0,0]*T[2,2] + T[2,0]*T[0,2])',
     431                            '1.0*A5*(T[0,1]*T[2,2] + T[2,1]*T[0,2])'],
     432                    5: ['2.0*A0*T[1,0]*T[2,0]',
     433                            '2.0*A1*T[1,1]*T[2,1]',
     434                            '2.0*A2*T[1,2]*T[2,2]',
     435                            '1.0*A3*(T[1,0]*T[2,1] + T[2,0]*T[1,1])',
     436                            '1.0*A4*(T[1,0]*T[2,2] + T[2,0]*T[1,2])',
     437                            '1.0*A5*(T[1,1]*T[2,2] + T[2,1]*T[1,2])']}
     438
     439'''cellXformRelations provide the constraints on newA[i] values for a new
     440cell generated from oldA[i] values.
     441'''
     442# cellXformRelations values were generated using::
     443#   from GSASIIlattice import fmtCellConstraints,GenerateCellConstraints
     444#   cellXformRelations = fmtCellConstraints(GenerateCellConstraints())
     445
     446def GenCellConstraints(Trans,origPhase,newPhase,origA,debug=False):
     447    '''Generate the constraints between two unit cells constants for a phase transformed
     448    by matrix Trans.
     449
     450    :param np.array Trans: a 3x3 direct cell transformation matrix where,
     451       Trans = np.array([ [2/3, 4/3, 1/3], [-1, 0, 0], [-1/3, -2/3, 1/3] ])
     452       (for a' = 2/3a + 4/3b + 1/3c; b' = -a; c' = -1/3, -2/3, 1/3)
     453    :param int origPhase: phase id (pId) for original phase
     454    :param int newPhase: phase id for the transformed phase to be constrained from
     455      original phase
     456    :param list origA: reciprocal cell ("A*") tensor
     457    :param bool debug: If true, the constraint input is used to compute and print A*
     458      and from that the direct cell for the transformed phase.
     459    '''
     460    import GSASIIobj as G2obj
     461    T = Mat = np.linalg.inv(Trans).T
     462    Anew = []
     463    constrList = []
     464    for i in range(6):
     465        constr = [[-1.0,G2obj.G2VarObj('{}::A{}'.format(newPhase,i))]]
     466        mult = []
     467        for j,item in enumerate(cellXformRelations[i]):
     468            const, aTerm, tTerm = item.split('*',2)
     469            const = float(const) * eval(tTerm)
     470            # ignore terms where either the Transform contribution is zero.
     471            #if abs(const * origA[j]) > 1e-8:
     472            # If A term is zero this may indicate a symmetry constraint or an
     473            # accidentally zero. If required as zero then it will not be refined
     474            # and we do not want to include it, but if accidentally zero we do,
     475            # so include them for now and remove later.
     476            if abs(const) > 1e-8:
     477                constr.append([const,G2obj.G2VarObj('{}::{}'.format(origPhase,aTerm))])
     478                mult.append(const)
     479            else:
     480                mult.append(0)
     481        constrList.append(constr + [0.0,None,'c'])
     482        if debug: Anew.append(np.dot(origA,mult))           
     483    if debug:
     484        print('xformed A*  ',Anew)
     485        print('xformed cell',A2cell(Anew))
     486    return constrList
     487
    285488def TransformXYZ(XYZ,Trans,Vec):
    286489    return np.inner(XYZ,Trans)+Vec
  • trunk/GSASIImapvars.py

    r4983 r4998  
    882882                #msg += _FormatConstraint(constrDict[rel],fixedList[rel])
    883883                #msg += '\nNot used: ' + notused + '\n'
    884                 shortmsg += notused+" not used in constraint "+_FormatConstraint(constrDict[rel],fixedList[rel])
     884                shortmsg += notused+" not used in constraint\n\t"+_FormatConstraint(constrDict[rel],fixedList[rel])+'\n'
    885885            elif varied > 0 and varied != len(VarKeys(constrDict[rel])):
    886886                #msg += "\nNot all parameters refined in constraint:\n\t"
    887887                #msg += _FormatConstraint(constrDict[rel],fixedList[rel])
    888888                #msg += '\nNot refined: ' + notvaried + '\n'
    889                 shortmsg += notvaried+" not varied in constraint "+_FormatConstraint(constrDict[rel],fixedList[rel])
     889                shortmsg += notvaried+" not varied in constraint\n\t"+_FormatConstraint(constrDict[rel],fixedList[rel])+'\n'
    890890    # if there were errors found, go no farther
    891891    if shortmsg and SeqHist is not None:
  • trunk/GSASIIphsGUI.py

    r4997 r4998  
    30133013            magId = magIds[sel]
    30143014            if ifMag:
    3015                 phaseName = '%s mag_%d'%(data['General']['Name'],magchoice['No.'])
     3015                phaseName = '%s-mag_%d'%(data['General']['Name'],magchoice['No.'])
    30163016            else:
    3017                 phaseName = '%s sub_%d'%(data['General']['Name'],magchoice['No.'])
     3017                phaseName = '%s-sub_%d'%(data['General']['Name'],magchoice['No.'])
    30183018            newPhase = copy.deepcopy(data)
    30193019            newPhase['ranId'] = ran.randint(0,sys.maxsize),
     
    47634763                for pair in RMCPdict['Pairs']:
    47644764                    pairSizer.Add(G2G.ValidatedTxtCtrl(pnl,RMCPdict['Pairs'][pair],0,xmin=0.,xmax=10.,size=(50,25)),0,WACV)
    4765             pairSizer.Add(wx.StaticText(pnl,label='%14s'%' Search from: '),0,WACV)
     4765                pairSizer.Add(wx.StaticText(pnl,label='%14s'%' Search from: '),0,WACV)
     4766            else:
     4767                pairSizer.Add(wx.StaticText(pnl,label='%14s'%' Distance min: '),0,WACV)
    47664768            for pair in RMCPdict['Pairs']:
    47674769                pairSizer.Add(G2G.ValidatedTxtCtrl(pnl,RMCPdict['Pairs'][pair],
     
    48864888                            fileSizer.Add((-1,-1),0)
    48874889                            fileSizer.Add((-1,-1),0)
     4890                    elif Rfile != 'Select file': # file specified, but must not exist
     4891                        RMCPdict['files'][fil][0] = 'Select file' # set filSel?
     4892                        fileSizer.Add(wx.StaticText(G2frame.FRMC,
     4893                                label='Warning: file not found.\nWill be removed'),0)
     4894                        fileSizer.Add((-1,-1),0)
     4895                        fileSizer.Add((-1,-1),0)
    48884896                    else:
    48894897                        RMCPdict['files'][fil][0] = 'Select file' # set filSel?
     
    52095217            resLine.Add(G2G.ValidatedTxtCtrl(G2frame.FRMC,RMCPdict,'Cycles',xmin=1,size=[60,25]))
    52105218            resLine.Add(wx.StaticText(G2frame.FRMC,
    5211                         label=' Computation cycles of '),0,WACV)
     5219                        label=' computation cycles of '),0,WACV)
    52125220            RMCPdict['Steps/cycle'] = RMCPdict.get('Steps/cycle',5000)
    52135221            resLine.Add(G2G.EnumSelector(G2frame.FRMC,RMCPdict,'Steps/cycle',
     
    58545862                #else:
    58555863                #    batch.write(sys.exec_prefix+'/python ' + rname + '\n')
    5856                 batch.write(fullrmc_exec + ' ' + rname + '\n')
     5864                batch.write(fullrmc_exec + ' ' + os.path.abspath(rname) + '\n')
    58575865                batch.close()
    58585866                if sys.platform == "darwin":
     
    60086016                    fp = open(plotFilePath,'rb')
    60096017                    fp.seek(imgDict[plt])
    6010                     im = pickle.load(fp)
    6011                     G2plt.PlotRawImage(G2frame,im,plt)
     6018                    try:
     6019                        im = pickle.load(fp)
     6020                        G2plt.PlotRawImage(G2frame,im,plt)
     6021                    except:
     6022                        pass
    60126023                    fp.close()
    60136024                else:
  • trunk/GSASIIpwd.py

    r4954 r4998  
    31003100        for pair in BondList:
    31013101            e1,e2 = pair.split('-')
    3102             rundata += '            ("element","{}","{}",{},{}),\n'.format(
    3103                                         e1.strip(),e2.strip(),*BondList[pair])
     3102            d1,d2 = BondList[pair]
     3103            if d1 == 0: continue
     3104            if d2 == 0:
     3105                print('Ignoring min distance without maximum')
     3106                #rundata += '            ("element","{}","{}",{}),\n'.format(
     3107                #                        e1.strip(),e2.strip(),d1)
     3108            else:
     3109                rundata += '            ("element","{}","{}",{},{}),\n'.format(
     3110                                        e1.strip(),e2.strip(),d1,d2)
    31043111        rundata += '             ])\n'
    31053112    if AngleList:
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