source: trunk/GSASIIstrIO.py @ 4853

# -*- coding: utf-8 -*-
########### SVN repository information ###################
# $Date: 2021-03-15 19:51:46 +0000 (Mon, 15 Mar 2021) $
# $Author: vondreele $
# $Revision: 4853 $
# $URL: trunk/GSASIIstrIO.py $
# $Id: GSASIIstrIO.py 4853 2021-03-15 19:51:46Z vondreele $
########### SVN repository information ###################
'''
*GSASIIstrIO: structure I/O routines*
-------------------------------------

Contains routines for reading from GPX files and printing to the .LST file. 
Used for refinements and in G2scriptable. 

Should not contain any wxpython references as this should be able to be used
in non-GUI settings. 

'''
from __future__ import division, print_function
import platform
import os
import os.path as ospath
import time
import math
import copy
if '2' in platform.python_version_tuple()[0]:
    import cPickle
else:
    import pickle as cPickle
import numpy as np
import numpy.ma as ma
import GSASIIpath
GSASIIpath.SetVersionNumber("$Revision: 4853 $")
import GSASIIElem as G2el
import GSASIIlattice as G2lat
import GSASIIspc as G2spc
import GSASIIobj as G2obj
import GSASIImapvars as G2mv
import GSASIImath as G2mth
import GSASIIfiles as G2fil
import GSASIIpy3 as G2py3

sind = lambda x: np.sin(x*np.pi/180.)
cosd = lambda x: np.cos(x*np.pi/180.)
tand = lambda x: np.tan(x*np.pi/180.)
asind = lambda x: 180.*np.arcsin(x)/np.pi
acosd = lambda x: 180.*np.arccos(x)/np.pi
atan2d = lambda y,x: 180.*np.arctan2(y,x)/np.pi
    
ateln2 = 8.0*math.log(2.0)

#===============================================================================
# Support for GPX file reading
#===============================================================================
def cPickleLoad(fp):
    if '2' in platform.python_version_tuple()[0]:
        return cPickle.load(fp)
    else:
       return cPickle.load(fp,encoding='latin-1')

gpxIndex = {}; gpxNamelist = []; gpxSize = -1
'''Global variables used in :func:`IndexGPX` to see if file has changed 
(gpxSize) and to index where to find each 1st-level tree item in the file.
'''

def GetFullGPX(GPXfile):
    ''' Returns complete contents of GSASII gpx file. 
    Used in :func:`GSASIIscriptable.LoadDictFromProjFile`.

    :param str GPXfile: full .gpx file name
    :returns: Project,nameList, where

      * Project (dict) is a representation of gpx file following the GSAS-II 
        tree structure for each item: key = tree name (e.g. 'Controls', 
        'Restraints', etc.), data is dict 
      * nameList (list) has names of main tree entries & subentries used to reconstruct project file
    '''
    return IndexGPX(GPXfile,read=True)

def IndexGPX(GPXfile,read=False):
    '''Create an index to a GPX file, optionally the file into memory.
    The byte size of the GPX file is saved. If this routine is called 
    again, and if this size does not change, indexing is not repeated
    since it is assumed the file has not changed (this can be overriden
    by setting read=True). 

    :param str GPXfile: full .gpx file name
    :returns: Project,nameList if read=, where

      * Project (dict) is a representation of gpx file following the GSAS-II 
        tree structure for each item: key = tree name (e.g. 'Controls', 
        'Restraints', etc.), data is dict 
      * nameList (list) has names of main tree entries & subentries used to reconstruct project file
    '''
    global gpxSize
    if gpxSize == os.path.getsize(GPXfile) and not read:
        return
    global gpxIndex
    gpxIndex = {}
    global gpxNamelist
    gpxNamelist = []
    if GSASIIpath.GetConfigValue('debug'): print("DBG: Indexing GPX file")
    gpxSize = os.path.getsize(GPXfile)
    fp = open(GPXfile,'rb')
    Project = {}
    try:
        while True:
            pos = fp.tell()
            data = cPickleLoad(fp)
            datum = data[0]
            gpxIndex[datum[0]] = pos
            if read: Project[datum[0]] = {'data':datum[1]}
            gpxNamelist.append([datum[0],])
            for datus in data[1:]:
                if read: Project[datum[0]][datus[0]] = datus[1]
                gpxNamelist[-1].append(datus[0])
        # print('project load successful')
    except EOFError:
        pass
    except Exception as msg:
        G2fil.G2Print('Read Error:',msg)
        raise Exception("Error reading file "+str(GPXfile)+". This is not a GSAS-II .gpx file")
    finally:
        fp.close()
    if read: return Project,gpxNamelist   
    
def GetControls(GPXfile):
    ''' Returns dictionary of control items found in GSASII gpx file

    :param str GPXfile: full .gpx file name
    :return: dictionary of control items
    '''
    Controls = copy.deepcopy(G2obj.DefaultControls)
    IndexGPX(GPXfile)
    pos = gpxIndex.get('Controls')
    if pos is None:
        G2fil.G2Print('Warning: Controls not found in gpx file {}'.format(GPXfile))
        return Controls
    fp = open(GPXfile,'rb')
    fp.seek(pos)
    datum = cPickleLoad(fp)[0]
    fp.close()
    Controls.update(datum[1])
    return Controls

def GetConstraints(GPXfile):
    '''Read the constraints from the GPX file and interpret them

    called in :func:`ReadCheckConstraints`, :func:`GSASIIstrMain.Refine`
    and :func:`GSASIIstrMain.SeqRefine`. 
    '''
    IndexGPX(GPXfile)
    fl = open(GPXfile,'rb')
    pos = gpxIndex.get('Constraints')
    if pos is None:
        raise Exception("No constraints in GPX file")
    fl.seek(pos)
    datum = cPickleLoad(fl)[0]
    fl.close()
    constList = []
    for item in datum[1]:
        if item.startswith('_'): continue
        constList += datum[1][item]
    constDict,fixedList,ignored = ProcessConstraints(constList)
    if ignored:
        G2fil.G2Print ('Warning: {} Constraints were rejected. Was a constrained phase, histogram or atom deleted?'.format(ignored))
    return constDict,fixedList
    
def ProcessConstraints(constList):
    """Interpret the constraints in the constList input into a dictionary, etc.
    All :class:`GSASIIobj.G2VarObj` objects are mapped to the appropriate
    phase/hist/atoms based on the object internals (random Ids). If this can't be
    done (if a phase has been deleted, etc.), the variable is ignored.
    If the constraint cannot be used due to too many dropped variables,
    it is counted as ignored.
    NB: this processing does not include symmetry imposed constraints
    
    :param list constList: a list of lists where each item in the outer list
      specifies a constraint of some form, as described in the :mod:`GSASIIobj`
      :ref:`Constraint definition <Constraint_definitions_table>`.

    :returns:  a tuple of (constDict,fixedList,ignored) where:
      
      * constDict (list of dicts) contains the constraint relationships
      * fixedList (list) contains the fixed values for each type
        of constraint.
      * ignored (int) counts the number of invalid constraint items
        (should always be zero!)
    """
    constDict = []
    fixedList = []
    ignored = 0
    namedVarList = []
    for item in constList:
        if item[-1] == 'h':
            # process a hold
            fixedList.append('0')
            var = str(item[0][1])
            if '?' not in var:
                constDict.append({var:0.0})
            else:
                ignored += 1
        elif item[-1] == 'f':
            # process a new variable
            fixedList.append(None)
            D = {}
            varyFlag = item[-2]
            varname = item[-3]
            for term in item[:-3]:
                var = str(term[1])
                if '?' not in var:
                    D[var] = term[0]
            if len(D) > 1:
                # add extra dict terms for input variable name and vary flag
                if varname is not None:
                    varname = str(varname) # in case this is a G2VarObj
                    if varname.startswith(':'):
                        D['_name'] = varname
                    else:
                        D['_name'] = '::nv-' + varname
                    D['_name'] = G2obj.MakeUniqueLabel(D['_name'],namedVarList)
                D['_vary'] = varyFlag == True # force to bool
                constDict.append(D)
            else:
                ignored += 1
            #constFlag[-1] = ['Vary']
        elif item[-1] == 'c': 
            # process a contraint relationship
            D = {}
            for term in item[:-3]:
                var = str(term[1])
                if '?' not in var:
                    D[var] = term[0]
            if len(D) >= 1:
                fixedList.append(str(item[-3]))
                constDict.append(D)
            else:
                ignored += 1
        elif item[-1] == 'e':
            # process an equivalence
            firstmult = None
            eqlist = []
            for term in item[:-3]:
                if term[0] == 0: term[0] = 1.0
                var = str(term[1])
                if '?' in var: continue
                if firstmult is None:
                    firstmult = term[0]
                    firstvar = var
                else:
                    eqlist.append([var,firstmult/term[0]])
            if len(eqlist) > 0:
                G2mv.StoreEquivalence(firstvar,eqlist,False)
            else:
                ignored += 1
        else:
            ignored += 1
    return constDict,fixedList,ignored

def ReadCheckConstraints(GPXfile, seqHist=None):
    '''Load constraints and related info and return any error or warning messages
    This is done from the GPX file rather than the tree.

    :param dict seqHist: defines a specific histogram to be loaded for a sequential
       refinement, if None (default) all are loaded.
    '''
    # init constraints
    G2mv.InitVars()    
    # get variables
    Histograms,Phases = GetUsedHistogramsAndPhases(GPXfile)
    if not Phases:
        return 'Error: No phases or no histograms in phases!',''
    if not Histograms:
        return 'Error: no diffraction data',''
    constrDict,fixedList = GetConstraints(GPXfile) # load user constraints before internally generated ones
    if seqHist: Histograms = {seqHist:Histograms[seqHist]}  # sequential fit: only need one histogram
    rigidbodyDict = GetRigidBodies(GPXfile)
    rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
    rbVary,rbDict = GetRigidBodyModels(rigidbodyDict,Print=False)
    Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave = \
        GetPhaseData(Phases,RestraintDict=None,rbIds=rbIds,Print=False) # generates atom symmetry constraints
    hapVary,hapDict,controlDict = GetHistogramPhaseData(Phases,Histograms,Print=False,resetRefList=False)
    histVary,histDict,controlDict = GetHistogramData(Histograms,Print=False)
    varyList = rbVary+phaseVary+hapVary+histVary
    msg = G2mv.EvaluateMultipliers(constrDict,phaseDict,hapDict,histDict)
    if msg:
        return 'Unable to interpret multiplier(s): '+msg,''
    errmsg, warnmsg = G2mv.CheckConstraints(varyList,constrDict,fixedList)
    if errmsg:
        # print some diagnostic info on the constraints
        G2fil.G2Print('Error in constraints:\n'+errmsg+
              '\nRefinement not possible due to conflict in constraints, see below:\n')
        G2fil.G2Print(G2mv.VarRemapShow(varyList,True),mode='error')
    return errmsg, warnmsg
    
def makeTwinFrConstr(Phases,Histograms,hapVary):
    TwConstr = []
    TwFixed = []
    for Phase in Phases:
        pId = Phases[Phase]['pId']
        for Histogram in Phases[Phase]['Histograms']:
            try:
                hId = Histograms[Histogram]['hId']
                phfx = '%d:%d:'%(pId,hId)
                if phfx+'TwinFr:0' in hapVary:
                    TwFixed.append('1.0')     #constraint value
                    nTwin = len(Phases[Phase]['Histograms'][Histogram]['Twins'])
                    TwConstr.append({phfx+'TwinFr:'+str(i):'1.0' for i in range(nTwin)})
            except KeyError:    #unused histograms?
                pass
    return TwConstr,TwFixed   
    
def GetRestraints(GPXfile):
    '''Read the restraints from the GPX file.
    Throws an exception if not found in the .GPX file
    '''
    IndexGPX(GPXfile)
    fl = open(GPXfile,'rb')
    pos = gpxIndex.get('Restraints')
    if pos is None:
        raise Exception("No Restraints in GPX file")
    fl.seek(pos)
    datum = cPickleLoad(fl)[0]
    fl.close()
    return datum[1]
    
def GetRigidBodies(GPXfile):
    '''Read the rigid body models from the GPX file
    '''
    IndexGPX(GPXfile)
    fl = open(GPXfile,'rb')
    pos = gpxIndex.get('Rigid bodies')
    if pos is None:
        raise Exception("No Rigid bodies in GPX file")
    fl.seek(pos)
    datum = cPickleLoad(fl)[0]
    fl.close()
    return datum[1]
        
def GetFprime(controlDict,Histograms):
    'Needs a doc string'
    FFtables = controlDict['FFtables']
    if not FFtables:
        return
    histoList = list(Histograms.keys())
    histoList.sort()
    for histogram in histoList:
        if histogram[:4] in ['PWDR','HKLF']:
            Histogram = Histograms[histogram]
            hId = Histogram['hId']
            hfx = ':%d:'%(hId)
            if 'X' in controlDict[hfx+'histType']:
                keV = controlDict[hfx+'keV']
                for El in FFtables:
                    Orbs = G2el.GetXsectionCoeff(El.split('+')[0].split('-')[0])
                    FP,FPP,Mu = G2el.FPcalc(Orbs, keV)
                    FFtables[El][hfx+'FP'] = FP
                    FFtables[El][hfx+'FPP'] = FPP
                    
def PrintFprime(FFtables,pfx,pFile):
    pFile.write('\n Resonant form factors:(ref: D.T. Cromer & D.A. Liberman (1981), Acta Cryst. A37, 267-268.)\n')
    Elstr = ' Element:'
    FPstr = " f'     :"
    FPPstr = ' f"     :'
    for El in FFtables:
        Elstr += ' %8s'%(El)
        FPstr += ' %8.3f'%(FFtables[El][pfx+'FP'])
        FPPstr += ' %8.3f'%(FFtables[El][pfx+'FPP'])
    pFile.write(Elstr+'\n')
    pFile.write(FPstr+'\n')
    pFile.write(FPPstr+'\n')
    
def PrintBlength(BLtables,wave,pFile):
    pFile.write('\n Resonant neutron scattering lengths:\n')
    Elstr = ' Element:'
    FPstr = " b'     :"
    FPPstr = ' b"     :'
    for El in BLtables:
        BP,BPP = G2el.BlenResCW([El,],BLtables,wave)
        Elstr += ' %8s'%(El)
        FPstr += ' %8.3f'%(BP)
        FPPstr += ' %8.3f'%(BPP)
    pFile.write(Elstr+'\n')
    pFile.write(FPstr+'\n')
    pFile.write(FPPstr+'\n')

def PrintISOmodes(pFile,Phases,parmDict,sigDict):
    '''Prints the values for the ISODISTORT modes into the project's
    .lst file after a refinement.
    '''
    for phase in Phases:
        if 'ISODISTORT' not in Phases[phase]: continue
        data = Phases[phase]
        ISO = data['ISODISTORT']
        if 'G2VarList' in ISO:
            deltaList = []
            for gv,Ilbl in zip(ISO['G2VarList'],ISO['IsoVarList']):
                dvar = gv.varname()
                var = dvar.replace('::dA','::A')
                albl = Ilbl[:Ilbl.rfind('_')]
                v = Ilbl[Ilbl.rfind('_')+1:]
                pval = ISO['ParentStructure'][albl][['dx','dy','dz'].index(v)]
                if var in parmDict:
                    cval = parmDict[var]
                else:
                    print('PrintISOmodes Error: Atom not found',"No value found for parameter "+str(var))
                    return
                deltaList.append(cval-pval)
            modeVals = np.inner(ISO['Var2ModeMatrix'],deltaList)
            
        if 'G2OccVarList' in ISO:
            deltaOccList = []
            for gv,Ilbl in zip(ISO['G2OccVarList'],ISO['OccVarList']):
                var = gv.varname()
                albl = Ilbl[:Ilbl.rfind('_')]
                pval = ISO['BaseOcc'][albl]
                if var in parmDict:
                    cval = parmDict[var]
                else:
                    print('PrintISOmodes Error: Atom not found',"No value found for parameter "+str(var))
                    return
                deltaOccList.append(cval-pval)
            modeOccVals = np.inner(ISO['Var2OccMatrix'],deltaOccList)
            
        if 'G2VarList' in ISO:
            pFile.write('\n ISODISTORT Displacive Modes for phase {}\n'.format(data['General'].get('Name','')))
            l = str(max([len(i) for i in ISO['IsoModeList']])+3)
            fmt = '  {:'+l+'}{}'
            for var,val,norm,G2mode in zip(
                    ISO['IsoModeList'],modeVals,ISO['NormList'],ISO['G2ModeList'] ):
                try:
                    value = G2py3.FormatSigFigs(val/norm)
                    if str(G2mode) in sigDict:
                        value = G2mth.ValEsd(val/norm,sigDict[str(G2mode)]/norm)
                except TypeError:
                    value = '?'
                pFile.write(fmt.format(var,value)+'\n')
                
        if 'G2OccVarList' in ISO:
            pFile.write('\n ISODISTORT Occupancy Modes for phase {}\n'.format(data['General'].get('Name','')))
            l = str(max([len(i) for i in ISO['OccModeList']])+3)
            fmt = '  {:'+l+'}{}'
            for var,val,norm,G2mode in zip(
                    ISO['OccModeList'],modeOccVals,ISO['OccNormList'],ISO['G2OccModeList'] ):
                try:
                    value = G2py3.FormatSigFigs(val/norm)
                    if str(G2mode) in sigDict:
                        value = G2mth.ValEsd(val/norm,sigDict[str(G2mode)]/norm)
                except TypeError:
                    value = '?'
                pFile.write(fmt.format(var,value)+'\n')
    
def GetPhaseNames(GPXfile):
    ''' Returns a list of phase names found under 'Phases' in GSASII gpx file

    :param str GPXfile: full .gpx file name
    :return: list of phase names
    '''
    IndexGPX(GPXfile)
    fl = open(GPXfile,'rb')
    pos = gpxIndex.get('Phases')
    if pos is None:
        raise Exception("No Phases in GPX file")
    fl.seek(pos)
    data = cPickleLoad(fl)
    fl.close()
    return [datus[0] for datus in data[1:]]

def GetAllPhaseData(GPXfile,PhaseName):
    ''' Returns the entire dictionary for PhaseName from GSASII gpx file

    :param str GPXfile: full .gpx file name
    :param str PhaseName: phase name
    :return: phase dictionary or None if PhaseName is not present
    '''        
    IndexGPX(GPXfile)
    fl = open(GPXfile,'rb')
    pos = gpxIndex.get('Phases')
    if pos is None:
        raise Exception("No Phases in GPX file")
    fl.seek(pos)
    data = cPickleLoad(fl)
    fl.close()

    for datus in data[1:]:
        if datus[0] == PhaseName:
            return datus[1]
    
def GetHistograms(GPXfile,hNames):
    """ Returns a dictionary of histograms found in GSASII gpx file

    :param str GPXfile: full .gpx file name
    :param str hNames: list of histogram names
    :return: dictionary of histograms (types = PWDR & HKLF)

    """
    IndexGPX(GPXfile)
    fl = open(GPXfile,'rb')
    Histograms = {}
    for hist in hNames:
        pos = gpxIndex.get(hist)
        if pos is None:
            raise Exception("Histogram {} not found in GPX file".format(hist))
        fl.seek(pos)
        data = cPickleLoad(fl)
        datum = data[0]
        if 'PWDR' in hist[:4]:
            PWDRdata = {}
            PWDRdata.update(datum[1][0])        #weight factor
            PWDRdata['Data'] = ma.array(ma.getdata(datum[1][1]))          #masked powder data arrays/clear previous masks
            PWDRdata[data[2][0]] = data[2][1]       #Limits & excluded regions (if any)
            PWDRdata[data[3][0]] = data[3][1]       #Background
            PWDRdata[data[4][0]] = data[4][1]       #Instrument parameters
            PWDRdata[data[5][0]] = data[5][1]       #Sample parameters
            try:
               PWDRdata[data[9][0]] = data[9][1]       #Reflection lists might be missing
            except IndexError:
                PWDRdata['Reflection Lists'] = {}
            PWDRdata['Residuals'] = {}
            Histograms[hist] = PWDRdata
        elif 'HKLF' in hist[:4]:
            HKLFdata = {}
            HKLFdata.update(datum[1][0])        #weight factor
#patch
            if 'list' in str(type(datum[1][1])):
            #if isinstance(datum[1][1],list):
                RefData = {'RefList':[],'FF':{}}
                for ref in datum[1][1]:
                    RefData['RefList'].append(ref[:11]+[ref[13],])
                RefData['RefList'] = np.array(RefData['RefList'])
                datum[1][1] = RefData
#end patch
            datum[1][1]['FF'] = {}
            HKLFdata['Data'] = datum[1][1]
            HKLFdata[data[1][0]] = data[1][1]       #Instrument parameters
            HKLFdata['Reflection Lists'] = None
            HKLFdata['Residuals'] = {}
            Histograms[hist] = HKLFdata           
    fl.close()
    return Histograms
    
def GetHistogramNames(GPXfile,hTypes):
    """ Returns a list of histogram names found in a GSAS-II .gpx file that
    match specifed histogram types. Names are returned in the order they 
    appear in the file.

    :param str GPXfile: full .gpx file name
    :param str hTypes: list of histogram types
    :return: list of histogram names (types = PWDR & HKLF)

    """
    IndexGPX(GPXfile)
    return [n[0] for n in gpxNamelist if n[0][:4] in hTypes]
    
def GetUsedHistogramsAndPhases(GPXfile):
    ''' Returns all histograms that are found in any phase
    and any phase that uses a histogram. This also
    assigns numbers to used phases and histograms by the
    order they appear in the file. 

    :param str GPXfile: full .gpx file name
    :returns: (Histograms,Phases)

     * Histograms = dictionary of histograms as {name:data,...}
     * Phases = dictionary of phases that use histograms

    '''
    phaseNames = GetPhaseNames(GPXfile)
    histoList = GetHistogramNames(GPXfile,['PWDR','HKLF'])
    allHistograms = GetHistograms(GPXfile,histoList)
    phaseData = {}
    for name in phaseNames: 
        phaseData[name] =  GetAllPhaseData(GPXfile,name)
    Histograms = {}
    Phases = {}
    for phase in phaseData:
        Phase = phaseData[phase]
        if Phase['General']['Type'] == 'faulted': continue      #don't use faulted phases!
        if Phase['Histograms']:
            for hist in Phase['Histograms']:
                if 'Use' not in Phase['Histograms'][hist]:      #patch
                    Phase['Histograms'][hist]['Use'] = True
                if Phase['Histograms'][hist]['Use'] and phase not in Phases:
                    pId = phaseNames.index(phase)
                    Phase['pId'] = pId
                    Phases[phase] = Phase
                if hist not in Histograms and Phase['Histograms'][hist]['Use']:
                    try:
                        Histograms[hist] = allHistograms[hist]
                        hId = histoList.index(hist)
                        Histograms[hist]['hId'] = hId
                    except KeyError: # would happen if a referenced histogram were
                        # renamed or deleted
                        G2fil.G2Print('Warning: For phase "'+phase+
                              '" unresolved reference to histogram "'+hist+'"')
    # load the fix background info into the histograms
    for hist in Histograms:
        if 'Background' not in Histograms[hist]: continue
        fixedBkg = Histograms[hist]['Background'][1].get('background PWDR')
        if fixedBkg:
            if not fixedBkg[0]: continue
            # patch: add refinement flag, if needed
            if len(fixedBkg) == 2: fixedBkg += [False]
            h = Histograms[hist]['Background'][1]
            try:
                Limits = Histograms[hist]['Limits'][1]
                x = Histograms[hist]['Data'][0]
                xB = np.searchsorted(x,Limits[0])
                xF = np.searchsorted(x,Limits[1])+1
                h['fixback'] = allHistograms[fixedBkg[0]]['Data'][1][xB:xF]
            except KeyError: # would happen if a referenced histogram were renamed or deleted
                G2fil.G2Print('Warning: For hist "{}" unresolved background reference to hist "{}"'
                          .format(hist,fixedBkg[0]))
    G2obj.IndexAllIds(Histograms=Histograms,Phases=Phases)
    return Histograms,Phases
    
def getBackupName(GPXfile,makeBack):
    '''
    Get the name for the backup .gpx file name
    
    :param str GPXfile: full .gpx file name
    :param bool makeBack: if True the name of a new file is returned, if
      False the name of the last file that exists is returned
    :returns: the name of a backup file
    
    '''
    GPXpath,GPXname = ospath.split(GPXfile)
    if GPXpath == '': GPXpath = '.'
    Name = ospath.splitext(GPXname)[0]
    files = os.listdir(GPXpath)
    last = 0
    for name in files:
        name = name.split('.')
        if len(name) == 3 and name[0] == Name and 'bak' in name[1]:
            if makeBack:
                last = max(last,int(name[1].strip('bak'))+1)
            else:
                last = max(last,int(name[1].strip('bak')))
    GPXback = ospath.join(GPXpath,ospath.splitext(GPXname)[0]+'.bak'+str(last)+'.gpx')
    return GPXback    
        
def GPXBackup(GPXfile,makeBack=True):
    '''
    makes a backup of the specified .gpx file
    
    :param str GPXfile: full .gpx file name
    :param bool makeBack: if True (default), the backup is written to
      a new file; if False, the last backup is overwritten
    :returns: the name of the backup file that was written
    '''
    import distutils.file_util as dfu
    GPXback = getBackupName(GPXfile,makeBack)
    tries = 0
    while True:
        try:
            dfu.copy_file(GPXfile,GPXback)
            break
        except:
            tries += 1
            if tries > 10:
                return GPXfile  #failed!
            time.sleep(1)           #just wait a second!         
    return GPXback

def SetUsedHistogramsAndPhases(GPXfile,Histograms,Phases,RigidBodies,CovData,parmFrozenList,makeBack=True):
    ''' Updates gpxfile from all histograms that are found in any phase
    and any phase that used a histogram. Also updates rigid body definitions.
    This is used for non-sequential fits, but not for sequential fitting.

    :param str GPXfile: full .gpx file name
    :param dict Histograms: dictionary of histograms as {name:data,...}
    :param dict Phases: dictionary of phases that use histograms
    :param dict RigidBodies: dictionary of rigid bodies
    :param dict CovData: dictionary of refined variables, varyList, & covariance matrix
    :param list parmFrozenList: list of parameters (as str) that are frozen 
      due to limits; converted to :class:`GSASIIobj.G2VarObj` objects.
    :param bool makeBack: True if new backup of .gpx file is to be made; else 
      use the last one made
    '''
                        
    import distutils.file_util as dfu
    GPXback = GPXBackup(GPXfile,makeBack)
    G2fil.G2Print ('Read from file:'+GPXback)
    G2fil.G2Print ('Save to file  :'+GPXfile)
    infile = open(GPXback,'rb')
    outfile = open(GPXfile,'wb')
    while True:
        try:
            data = cPickleLoad(infile)
        except EOFError:
            break
        datum = data[0]
#        print 'read: ',datum[0]
        if datum[0] == 'Phases':
            for iphase in range(len(data)):
                if data[iphase][0] in Phases:
                    phaseName = data[iphase][0]
                    data[iphase][1].update(Phases[phaseName])
        elif datum[0] == 'Covariance':
            data[0][1] = CovData
        elif datum[0] == 'Rigid bodies':
            data[0][1] = RigidBodies
        elif datum[0] == 'Controls':
            Controls = data[0][1]
            if 'parmFrozen' not in Controls:
                Controls['parmFrozen'] = {}
            Controls['parmFrozen']['FrozenList'] = [
                    i if type(i) is G2obj.G2VarObj
                    else G2obj.G2VarObj(i)
                    for i in parmFrozenList]
        try:
            histogram = Histograms[datum[0]]
#            print 'found ',datum[0]
            data[0][1][1] = histogram['Data']
            data[0][1][0].update(histogram['Residuals'])
            for datus in data[1:]:
#                print '    read: ',datus[0]
                if datus[0] in ['Instrument Parameters','Sample Parameters','Reflection Lists']:
                    datus[1] = histogram[datus[0]]
                if datus[0] == 'Background': # remove fixed background from file
                    d1 = {key:histogram['Background'][1][key]
                              for key in histogram['Background'][1]
                              if not key.startswith('_fixed')}                
                    datus[1] = copy.deepcopy(histogram['Background'])
                    datus[1][1] = d1
        except KeyError:
            pass
        try:                        
            cPickle.dump(data,outfile,1)
        except AttributeError:
            G2fil.G2Print ('ERROR - bad data in least squares result')
            infile.close()
            outfile.close()
            dfu.copy_file(GPXback,GPXfile)
            G2fil.G2Print ('GPX file save failed - old version retained',mode='error')
            return
        
    infile.close()
    outfile.close()
            
    G2fil.G2Print ('GPX file save successful')
    
def GetSeqResult(GPXfile):
    '''
    Returns the sequential results table information from a GPX file.
    Called at the beginning of :meth:`GSASIIstrMain.SeqRefine`
    
    :param str GPXfile: full .gpx file name
    :returns: a dict containing the sequential results table
    '''
    IndexGPX(GPXfile)
    pos = gpxIndex.get('Sequential results')
    if pos is None:
        return {}
    fl = open(GPXfile,'rb')
    fl.seek(pos)
    datum = cPickleLoad(fl)[0]
    fl.close()
    return datum[1]
    
def SetupSeqSavePhases(GPXfile):
    '''Initialize the files used to save intermediate results from 
    sequential fits.
    '''
    IndexGPX(GPXfile)
    # load initial Phase results from GPX
    fl = open(GPXfile,'rb')
    pos = gpxIndex.get('Phases')
    if pos is None:
        raise Exception("No Phases in GPX file")
    fl.seek(pos)
    data = cPickleLoad(fl)
    fl.close()
    # create GPX-like file to store latest Phase info; init with start vals
    GPXphase = os.path.splitext(GPXfile)[0]+'.seqPhase'
    fp = open(GPXphase,'wb')
    cPickle.dump(data,fp,1)
    fp.close()
    # create empty file for histogram info
    GPXhist = os.path.splitext(GPXfile)[0]+'.seqHist'
    fp = open(GPXhist,'wb')
    fp.close()

def SaveUpdatedHistogramsAndPhases(GPXfile,Histograms,Phases,RigidBodies,CovData,parmFrozen):
    '''
    Save phase and histogram information into "pseudo-gpx" files. The phase
    information is overwritten each time this is called, but histogram information is 
    appended after each sequential step.

    :param str GPXfile: full .gpx file name
    :param dict Histograms: dictionary of histograms as {name:data,...}
    :param dict Phases: dictionary of phases that use histograms
    :param dict RigidBodies: dictionary of rigid bodies
    :param dict CovData: dictionary of refined variables, varyList, & covariance matrix
    :param dict parmFrozen: dict with frozen parameters for all phases
      and histograms (specified as str values)
    '''
                        
    import distutils.file_util as dfu
    
    GPXphase = os.path.splitext(GPXfile)[0]+'.seqPhase'
    fp = open(GPXphase,'rb')
    data = cPickleLoad(fp) # first block in file should be Phases
    if data[0][0] != 'Phases':
        raise Exception('Unexpected block in {} file. How did this happen?'
                            .format(GPXphase))
    fp.close()
    # update previous phase info
    for datum in data[1:]: 
        if datum[0] in Phases:
            datum[1].update(Phases[datum[0]])
    # save latest Phase/refinement info
    fp = open(GPXphase,'wb')
    cPickle.dump(data,fp,1)
    cPickle.dump([['Covariance',CovData]],fp,1)
    cPickle.dump([['Rigid bodies',RigidBodies]],fp,1)
    cPickle.dump([['parmFrozen',parmFrozen]],fp,1)
    fp.close()
    # create an entry that looks like a PWDR tree item
    for key in Histograms:
        if key.startswith('PWDR '):
            break
    else:
        raise Exception('No PWDR entry in Histogram dict!')
    histname = key
    hist = copy.deepcopy(Histograms[key])
    xfer_dict = {'Index Peak List': [[], []],
                   'Comments': [],
                   'Unit Cells List': [],
                   'Peak List': {'peaks': [], 'sigDict': {}},
                   }
    histData = hist['Data']
    del hist['Data']
    for key in ('Limits','Background','Instrument Parameters',
                    'Sample Parameters','Reflection Lists'):
        xfer_dict[key] = hist[key]
        if key == 'Background':  # remove fixed background from file
            xfer_dict['Background'][1] = {k:hist['Background'][1][k]
                      for k in hist['Background'][1]
                      if not k.startswith('_fixed')}                
        del hist[key]
    # xform into a gpx-type entry
    data = []
    data.append([histname,[hist,histData,histname]])        
    for key in ['Comments','Limits','Background','Instrument Parameters',
             'Sample Parameters','Peak List','Index Peak List',
             'Unit Cells List','Reflection Lists']:
        data.append([key,xfer_dict[key]])
    # append histogram to histogram info
    GPXhist = os.path.splitext(GPXfile)[0]+'.seqHist'
    fp = open(GPXhist,'ab')
    cPickle.dump(data,fp,1)
    fp.close()
    return
    
def SetSeqResult(GPXfile,Histograms,SeqResult):
    '''
    Places the sequential results information into a GPX file
    after a refinement has been completed. 
    Called at the end of :meth:`GSASIIstrMain.SeqRefine`

    :param str GPXfile: full .gpx file name
    '''
    GPXback = GPXBackup(GPXfile)
    G2fil.G2Print ('Read from file:'+GPXback)
    G2fil.G2Print ('Save to file  :'+GPXfile)
    GPXphase = os.path.splitext(GPXfile)[0]+'.seqPhase'
    fp = open(GPXphase,'rb')
    data = cPickleLoad(fp) # first block in file should be Phases
    if data[0][0] != 'Phases':
        raise Exception('Unexpected block in {} file. How did this happen?'.format(GPXphase))
    Phases = {}
    for name,vals in data[1:]:
        Phases[name] = vals        
    name,CovData = cPickleLoad(fp)[0] # 2nd block in file should be Covariance
    name,RigidBodies = cPickleLoad(fp)[0] # 3rd block in file should be Rigid Bodies
    name,parmFrozenDict = cPickleLoad(fp)[0] # 4th block in file should be frozen parameters
    fp.close()
    GPXhist = os.path.splitext(GPXfile)[0]+'.seqHist'
    hist = open(GPXhist,'rb')
    # build an index to the GPXhist file
    histIndex = {}
    while True:
        loc = hist.tell()
        try:
            datum = cPickleLoad(hist)[0]
        except EOFError:
            break
        histIndex[datum[0]] = loc

    infile = open(GPXback,'rb')
    outfile = open(GPXfile,'wb')
    while True:
        try:
            data = cPickleLoad(infile)
        except EOFError:
            break
        datum = data[0]
        if datum[0] == 'Sequential results':
            data[0][1] = SeqResult
        elif datum[0] == 'Phases':
            for pdata in data[1:]:
                if pdata[0] in Phases:
                    pdata[1].update(Phases[pdata[0]])
        elif datum[0] == 'Covariance':
            data[0][1] = CovData
        elif datum[0] == 'Rigid bodies':
            data[0][1] = RigidBodies
        elif datum[0] == 'Controls': # reset the Copy Next flag after a sequential fit
            Controls = data[0][1]
            Controls['Copy2Next'] = False
            for key in parmFrozenDict:
                Controls['parmFrozen'][key] = [
                    i if type(i) is G2obj.G2VarObj
                    else G2obj.G2VarObj(i)
                    for i in parmFrozenDict[key]]
        elif datum[0] in histIndex:
            hist.seek(histIndex[datum[0]])
            hdata = cPickleLoad(hist)
            if data[0][0] != hdata[0][0]:
                G2fil.G2Print('Error! Updating {} with {}'.format(data[0][0],hdata[0][0]))
            data[0] = hdata[0]
            xferItems = ['Background','Instrument Parameters','Sample Parameters','Reflection Lists']
            hItems = {name:j+1 for j,(name,val) in enumerate(hdata[1:]) if name in xferItems}
            for j,(name,val) in enumerate(data[1:]):
                if name not in xferItems: continue
                data[j+1][1] = hdata[hItems[name]][1]
        cPickle.dump(data,outfile,1)
    hist.close()
    infile.close()
    outfile.close()
    # clean up tmp files
    try:
        os.remove(GPXphase)
    except:
        G2fil.G2Print('Warning: unable to delete {}'.format(GPXphase))
    try:
        os.remove(GPXhist)
    except:
        G2fil.G2Print('Warning: unable to delete {}'.format(GPXhist))
    G2fil.G2Print ('GPX file merge completed')

#==============================================================================
# Refinement routines
#==============================================================================
def ShowBanner(pFile=None):
    'Print authorship, copyright and citation notice'
    pFile.write(80*'*'+'\n')
    pFile.write('   General Structure Analysis System-II Crystal Structure Refinement\n')
    pFile.write('              by Robert B. Von Dreele & Brian H. Toby\n')
    pFile.write('                Argonne National Laboratory(C), 2010\n')
    pFile.write(' This product includes software developed by the UChicago Argonne, LLC,\n')
    pFile.write('            as Operator of Argonne National Laboratory.\n')
    pFile.write('                          Please cite:\n')
    pFile.write('   B.H. Toby & R.B. Von Dreele, J. Appl. Cryst. 46, 544-549 (2013)\n')

    pFile.write(80*'*'+'\n')

def ShowControls(Controls,pFile=None,SeqRef=False,preFrozenCount=0):
    'Print controls information'
    pFile.write(' Least squares controls:\n')
    pFile.write(' Refinement type: %s\n'%Controls['deriv type'])
    if 'Hessian' in Controls['deriv type']:
        pFile.write(' Maximum number of cycles: %d\n'%Controls['max cyc'])
    else:
        pFile.write(' Minimum delta-M/M for convergence: %.2g\n'%(Controls['min dM/M']))
    pFile.write(' Regularize hydrogens (if any): %s\n'%Controls.get('HatomFix',False))
    pFile.write(' Initial shift factor: %.3f\n'%(Controls['shift factor']))
    if SeqRef:
        pFile.write(' Sequential refinement controls:\n')
        pFile.write(' Copy of histogram results to next: %s\n'%(Controls['Copy2Next']))
        pFile.write(' Process histograms in reverse order: %s\n'%(Controls['Reverse Seq']))
    if preFrozenCount:
        pFile.write('\n Starting refinement with {} Frozen variables\n\n'.format(preFrozenCount))
    
def GetPawleyConstr(SGLaue,PawleyRef,im,pawleyVary):
    'needs a doc string'
#    if SGLaue in ['-1','2/m','mmm']:
#        return                      #no Pawley symmetry required constraints
    eqvDict = {}
    for i,varyI in enumerate(pawleyVary):
        eqvDict[varyI] = []
        refI = int(varyI.split(':')[-1])
        ih,ik,il = PawleyRef[refI][:3]
        dspI = PawleyRef[refI][4+im]
        for varyJ in pawleyVary[i+1:]:
            refJ = int(varyJ.split(':')[-1])
            jh,jk,jl = PawleyRef[refJ][:3]
            dspJ = PawleyRef[refJ][4+im]
            if SGLaue in ['4/m','4/mmm']:
                isum = ih**2+ik**2
                jsum = jh**2+jk**2
                if abs(il) == abs(jl) and isum == jsum:
                    eqvDict[varyI].append(varyJ) 
            elif SGLaue in ['3R','3mR']:
                isum = ih**2+ik**2+il**2
                jsum = jh**2+jk**2+jl**2
                isum2 = ih*ik+ih*il+ik*il
                jsum2 = jh*jk+jh*jl+jk*jl
                if isum == jsum and isum2 == jsum2:
                    eqvDict[varyI].append(varyJ) 
            elif SGLaue in ['3','3m1','31m','6/m','6/mmm']:
                isum = ih**2+ik**2+ih*ik
                jsum = jh**2+jk**2+jh*jk
                if abs(il) == abs(jl) and isum == jsum:
                    eqvDict[varyI].append(varyJ) 
            elif SGLaue in ['m3','m3m']:
                isum = ih**2+ik**2+il**2
                jsum = jh**2+jk**2+jl**2
                if isum == jsum:
                    eqvDict[varyI].append(varyJ)
            elif abs(dspI-dspJ)/dspI < 1.e-4:
                eqvDict[varyI].append(varyJ) 
    for item in pawleyVary:
        if eqvDict[item]:
            for item2 in pawleyVary:
                if item2 in eqvDict[item]:
                    eqvDict[item2] = []
            G2mv.StoreEquivalence(item,eqvDict[item])
                    
def cellVary(pfx,SGData): 
    '''Creates equivalences for a phase based on the Laue class.
    Returns a list of A tensor terms that are non-zero.
    '''
    if SGData['SGLaue'] in ['-1',]:
        return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3',pfx+'A4',pfx+'A5']
    elif SGData['SGLaue'] in ['2/m',]:
        if SGData['SGUniq'] == 'a':
            return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A5']
        elif SGData['SGUniq'] == 'b':
            return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A4']
        else:
            return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3']
    elif SGData['SGLaue'] in ['mmm',]:
        return [pfx+'A0',pfx+'A1',pfx+'A2']
    elif SGData['SGLaue'] in ['4/m','4/mmm']:
        G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',))
        return [pfx+'A0',pfx+'A1',pfx+'A2']
    elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']:
        G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',pfx+'A3',))
        return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3']
    elif SGData['SGLaue'] in ['3R', '3mR']:
        G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',pfx+'A2',))
        G2mv.StoreEquivalence(pfx+'A3',(pfx+'A4',pfx+'A5',))
        return [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3',pfx+'A4',pfx+'A5']                       
    elif SGData['SGLaue'] in ['m3m','m3']:
        G2mv.StoreEquivalence(pfx+'A0',(pfx+'A1',pfx+'A2',))
        return [pfx+'A0',pfx+'A1',pfx+'A2']
        
def modVary(pfx,SSGData):
    vary = []
    for i,item in enumerate(SSGData['modSymb']):
        if item in ['a','b','g']:
            vary.append(pfx+'mV%d'%(i))
    return vary
        
################################################################################
##### Rigid Body Models and not General.get('doPawley')
################################################################################
        
def GetRigidBodyModels(rigidbodyDict,Print=True,pFile=None):
    'Get Rigid body info from tree entry and print it to .LST file'
    
    def PrintResRBModel(RBModel):
        pFile.write('Residue RB name: %s no.atoms: %d, No. times used: %d\n'%
            (RBModel['RBname'],len(RBModel['rbTypes']),RBModel['useCount']))
        for i in WriteResRBModel(RBModel):
            pFile.write(i)
        
    def PrintVecRBModel(RBModel):
        pFile.write('Vector RB name: %s no.atoms: %d No. times used: %d\n'%
            (RBModel['RBname'],len(RBModel['rbTypes']),RBModel['useCount']))
        for i in WriteVecRBModel(RBModel):
            pFile.write(i)
        pFile.write('Orientation defined by: atom %s -> atom %s & atom %s -> atom %s\n'%
            (RBModel['rbRef'][0],RBModel['rbRef'][1],RBModel['rbRef'][0],RBModel['rbRef'][2]))
            
    if Print and pFile is None: raise Exception("specify pFile or Print=False")
    rbVary = []
    rbDict = {}
    rbIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})
    if len(rbIds['Vector']):
        for irb,item in enumerate(rbIds['Vector']):
            if rigidbodyDict['Vector'][item]['useCount']:
                RBmags = rigidbodyDict['Vector'][item]['VectMag']
                RBrefs = rigidbodyDict['Vector'][item]['VectRef']
                for i,[mag,ref] in enumerate(zip(RBmags,RBrefs)):
                    pid = '::RBV;'+str(i)+':'+str(irb)
                    rbDict[pid] = mag
                    if ref:
                        rbVary.append(pid)
                if Print:
                    pFile.write('\nVector rigid body model:\n')
                    PrintVecRBModel(rigidbodyDict['Vector'][item])
    if len(rbIds['Residue']):
        for item in rbIds['Residue']:
            if rigidbodyDict['Residue'][item]['useCount']:
                if Print:
                    pFile.write('\nResidue rigid body model:\n')
                    PrintResRBModel(rigidbodyDict['Residue'][item])
    return rbVary,rbDict
    
def SetRigidBodyModels(parmDict,sigDict,rigidbodyDict,pFile=None):
    'needs a doc string'
    
    def PrintRBVectandSig(VectRB,VectSig):
        pFile.write('\n Rigid body vector magnitudes for %s:\n'%VectRB['RBname'])
        namstr = '  names :'
        valstr = '  values:'
        sigstr = '  esds  :'
        for i,[val,sig] in enumerate(zip(VectRB['VectMag'],VectSig)):
            namstr += '%12s'%('Vect '+str(i))
            valstr += '%12.4f'%(val)
            if sig:
                sigstr += '%12.4f'%(sig)
            else:
                sigstr += 12*' '
        pFile.write(namstr+'\n')
        pFile.write(valstr+'\n')
        pFile.write(sigstr+'\n')        
        
    RBIds = rigidbodyDict.get('RBIds',{'Vector':[],'Residue':[]})  #these are lists of rbIds
    if not RBIds['Vector']:
        return
    for irb,item in enumerate(RBIds['Vector']):
        if rigidbodyDict['Vector'][item]['useCount']:
            VectSig = []
            RBmags = rigidbodyDict['Vector'][item]['VectMag']
            for i,mag in enumerate(RBmags):
                name = '::RBV;'+str(i)+':'+str(irb)
                if name in sigDict:
                    VectSig.append(sigDict[name])
            PrintRBVectandSig(rigidbodyDict['Vector'][item],VectSig)    
        
################################################################################
##### Phase data
################################################################################                    
def GetPhaseData(PhaseData,RestraintDict={},rbIds={},Print=True,pFile=None,
                 seqRef=False,symHold=None):
    '''Setup the phase information for a structural refinement, used for 
    regular and sequential refinements, optionally printing information 
    to the .lst file (if Print is True)
    '''
            
    def PrintFFtable(FFtable):
        pFile.write('\n X-ray scattering factors:\n')
        pFile.write('   Symbol     fa                                      fb                                      fc\n')
        pFile.write(99*'-'+'\n')
        for Ename in FFtable:
            ffdata = FFtable[Ename]
            fa = ffdata['fa']
            fb = ffdata['fb']
            pFile.write(' %8s %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f\n'%
                (Ename.ljust(8),fa[0],fa[1],fa[2],fa[3],fb[0],fb[1],fb[2],fb[3],ffdata['fc']))
                
    def PrintMFtable(MFtable):
        pFile.write('\n <j0> Magnetic scattering factors:\n')
        pFile.write('   Symbol     mfa                                    mfb                                     mfc\n')
        pFile.write(99*'-'+'\n')
        for Ename in MFtable:
            mfdata = MFtable[Ename]
            fa = mfdata['mfa']
            fb = mfdata['mfb']
            pFile.write(' %8s %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f\n'%
                (Ename.ljust(8),fa[0],fa[1],fa[2],fa[3],fb[0],fb[1],fb[2],fb[3],mfdata['mfc']))
        pFile.write('\n <j2> Magnetic scattering factors:\n')
        pFile.write('   Symbol     nfa                                    nfb                                     nfc\n')
        pFile.write(99*'-'+'\n')
        for Ename in MFtable:
            mfdata = MFtable[Ename]
            fa = mfdata['nfa']
            fb = mfdata['nfb']
            pFile.write(' %8s %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f %9.5f\n'%
                (Ename.ljust(8),fa[0],fa[1],fa[2],fa[3],fb[0],fb[1],fb[2],fb[3],mfdata['nfc']))
                
    def PrintBLtable(BLtable):
        pFile.write('\n Neutron scattering factors:\n')
        pFile.write('   Symbol   isotope       mass       b       resonant terms\n')
        pFile.write(99*'-'+'\n')
        for Ename in BLtable:
            bldata = BLtable[Ename]
            isotope = bldata[0]
            mass = bldata[1]['Mass']
            if 'BW-LS' in bldata[1]:
                bres = bldata[1]['BW-LS']
                blen = 0
            else:
                blen = bldata[1]['SL'][0]
                bres = []
            line = ' %8s%11s %10.3f %8.3f'%(Ename.ljust(8),isotope.center(11),mass,blen)
            for item in bres:
                line += '%10.5g'%(item)
            pFile.write(line+'\n')
            
    def PrintRBObjects(resRBData,vecRBData):
                
        def PrintRBThermals():
            tlstr = ['11','22','33','12','13','23']
            sstr = ['12','13','21','23','31','32','AA','BB']
            TLS = RB['ThermalMotion'][1]
            TLSvar = RB['ThermalMotion'][2]
            if 'T' in RB['ThermalMotion'][0]:
                pFile.write('TLS data\n')
                text = ''
                for i in range(6):
                    text += 'T'+tlstr[i]+' %8.4f %s '%(TLS[i],str(TLSvar[i])[0])
                pFile.write(text+'\n')
                if 'L' in RB['ThermalMotion'][0]: 
                    text = ''
                    for i in range(6,12):
                        text += 'L'+tlstr[i-6]+' %8.2f %s '%(TLS[i],str(TLSvar[i])[0])
                    pFile.write(text+'\n')
                if 'S' in RB['ThermalMotion'][0]:
                    text = ''
                    for i in range(12,20):
                        text += 'S'+sstr[i-12]+' %8.3f %s '%(TLS[i],str(TLSvar[i])[0])
                    pFile.write(text+'\n')
            if 'U' in RB['ThermalMotion'][0]:
                pFile.write('Uiso data\n')
                text = 'Uiso'+' %10.3f %s'%(TLS[0],str(TLSvar[0])[0])           
                pFile.write(text+'\n')
            
        if len(resRBData):
            for RB in resRBData:
                Oxyz = RB['Orig'][0]
                Qrijk = RB['Orient'][0]
                Angle = 2.0*acosd(Qrijk[0])
                pFile.write('\nRBObject %s at %10.4f %10.4f %10.4f Refine? %s\n'%
                    (RB['RBname'],Oxyz[0],Oxyz[1],Oxyz[2],RB['Orig'][1]))
                pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'%
                    (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1]))
                pFile.write('Atom site frac: %10.3f Refine? %s\n'%(RB['AtomFrac'][0],RB['AtomFrac'][1]))
                Torsions = RB['Torsions']
                if len(Torsions):
                    text = 'Torsions: '
                    for torsion in Torsions:
                        text += '%10.4f Refine? %s'%(torsion[0],torsion[1])
                    pFile.write(text+'\n')
                PrintRBThermals()
        if len(vecRBData):
            for RB in vecRBData:
                Oxyz = RB['Orig'][0]
                Qrijk = RB['Orient'][0]
                Angle = 2.0*acosd(Qrijk[0])
                pFile.write('\nRBObject %s at %10.4f %10.4f %10.4f Refine? %s\n'%
                    (RB['RBname'],Oxyz[0],Oxyz[1],Oxyz[2],RB['Orig'][1]))
                pFile.write('Orientation angle,vector: %10.3f %10.4f %10.4f %10.4f Refine? %s\n'%
                    (Angle,Qrijk[1],Qrijk[2],Qrijk[3],RB['Orient'][1]))
                pFile.write('Atom site frac: %10.3f Refine? %s\n'%(RB['AtomFrac'][0],RB['AtomFrac'][1]))
                PrintRBThermals()
                
    def PrintAtoms(General,Atoms):
        cx,ct,cs,cia = General['AtomPtrs']
        pFile.write('\n Atoms:\n')
        line = '   name    type  refine?   x         y         z    '+ \
            '  frac site sym  mult I/A   Uiso     U11     U22     U33     U12     U13     U23'
        if General['Type'] == 'macromolecular':
            line = ' res no residue chain'+line
        pFile.write(line+'\n')
        if General['Type'] in ['nuclear','magnetic','faulted',]:
            pFile.write(135*'-'+'\n')
            for i,at in enumerate(Atoms):
                line = '%7s'%(at[ct-1])+'%7s'%(at[ct])+'%7s'%(at[ct+1])+'%10.5f'%(at[cx])+'%10.5f'%(at[cx+1])+ \
                    '%10.5f'%(at[cx+2])+'%8.3f'%(at[cx+3])+'%7s'%(at[cs])+'%5d'%(at[cs+1])+'%5s'%(at[cia])
                if at[cia] == 'I':
                    line += '%8.5f'%(at[cia+1])+48*' '
                else:
                    line += 8*' '
                    for j in range(6):
                        line += '%8.5f'%(at[cia+2+j])
                pFile.write(line+'\n')
        elif General['Type'] == 'macromolecular':
            pFile.write(135*'-'+'\n')            
            for i,at in enumerate(Atoms):
                line = '%7s'%(at[0])+'%7s'%(at[1])+'%7s'%(at[2])+'%7s'%(at[ct-1])+'%7s'%(at[ct])+'%7s'%(at[ct+1])+'%10.5f'%(at[cx])+'%10.5f'%(at[cx+1])+ \
                    '%10.5f'%(at[cx+2])+'%8.3f'%(at[cx+3])+'%7s'%(at[cs])+'%5d'%(at[cs+1])+'%5s'%(at[cia])
                if at[cia] == 'I':
                    line += '%8.4f'%(at[cia+1])+48*' '
                else:
                    line += 8*' '
                    for j in range(6):
                        line += '%8.4f'%(at[cia+2+j])
                pFile.write(line+'\n')
                
    def PrintMoments(General,Atoms):
        cx,ct,cs,cia = General['AtomPtrs']
        cmx = cx+4
        AtInfo = dict(zip(General['AtomTypes'],General['Lande g']))
        pFile.write('\n Magnetic moments:\n')
        line = '   name    type  refine?  Mx        My        Mz    '
        pFile.write(line+'\n')
        pFile.write(135*'-'+'\n')
        for i,at in enumerate(Atoms):
            if AtInfo[at[ct]]:
                line = '%7s'%(at[ct-1])+'%7s'%(at[ct])+'%7s'%(at[ct+1])+'%10.5f'%(at[cmx])+'%10.5f'%(at[cmx+1])+ \
                    '%10.5f'%(at[cmx+2])
                pFile.write(line+'\n')
        
                
    def PrintWaves(General,Atoms):
        cx,ct,cs,cia = General['AtomPtrs']
        pFile.write('\n Modulation waves\n')
        names = {'Sfrac':['Fsin','Fcos','Fzero','Fwid'],'Spos':['Xsin','Ysin','Zsin','Xcos','Ycos','Zcos','Tmin','Tmax','Xmax','Ymax','Zmax'],
            'Sadp':['U11sin','U22sin','U33sin','U12sin','U13sin','U23sin','U11cos','U22cos',
            'U33cos','U12cos','U13cos','U23cos'],'Smag':['MXsin','MYsin','MZsin','MXcos','MYcos','MZcos']}
        pFile.write(135*'-'+'\n')
        for i,at in enumerate(Atoms):
            AtomSS = at[-1]['SS1']
            for Stype in ['Sfrac','Spos','Sadp','Smag']:
                Waves = AtomSS[Stype]
                if len(Waves):
                    pFile.write(' atom: %s, site sym: %s, type: %s wave type: %s:\n'%
                        (at[ct-1],at[cs],Stype,Waves[0]))
                else:
                    continue
                for iw,wave in enumerate(Waves[1:]):                    
                    line = ''
                    if Waves[0] in ['Block','ZigZag'] and Stype == 'Spos' and not iw:
                        for item in names[Stype][6:]:
                            line += '%8s '%(item)                        
                    else:
                        if Stype == 'Spos':
                            for item in names[Stype][:6]:
                                line += '%8s '%(item)
                        else:
                            for item in names[Stype]:
                                line += '%8s '%(item)
                    pFile.write(line+'\n')
                    line = ''
                    for item in wave[0]:
                        line += '%8.4f '%(item)
                    line += ' Refine? '+str(wave[1])
                    pFile.write(line+'\n')
        
    def PrintTexture(textureData):
        topstr = '\n Spherical harmonics texture: Order:' + \
            str(textureData['Order'])
        if textureData['Order']:
            pFile.write('%s Refine? %s\n'%(topstr,textureData['SH Coeff'][0]))
        else:
            pFile.write(topstr+'\n')
            return
        names = ['omega','chi','phi']
        line = '\n'
        for name in names:
            line += ' SH '+name+':'+'%12.4f'%(textureData['Sample '+name][1])+' Refine? '+str(textureData['Sample '+name][0])
        pFile.write(line+'\n')
        pFile.write('\n Texture coefficients:\n')
        SHcoeff = textureData['SH Coeff'][1]
        SHkeys = list(SHcoeff.keys())
        nCoeff = len(SHcoeff)
        nBlock = nCoeff//10+1
        iBeg = 0
        iFin = min(iBeg+10,nCoeff)
        for block in range(nBlock):
            ptlbls = ' names :'
            ptstr =  ' values:'
            for item in SHkeys[iBeg:iFin]:
                ptlbls += '%12s'%(item)
                ptstr += '%12.4f'%(SHcoeff[item]) 
            pFile.write(ptlbls+'\n')
            pFile.write(ptstr+'\n')
            iBeg += 10
            iFin = min(iBeg+10,nCoeff)
        
    def MakeRBParms(rbKey,phaseVary,phaseDict):
        #### patch 2/24/21 BHT: new param, AtomFrac in RB
        if 'AtomFrac' not in RB: raise Exception('out of date RB: edit in RB Models')
        # end patch
        rbid = str(rbids.index(RB['RBId']))
        pfxRB = pfx+'RB'+rbKey+'P'
        pstr = ['x','y','z']
        ostr = ['a','i','j','k']
        Sytsym = G2spc.SytSym(RB['Orig'][0],SGData)[0]
        xId,xCoef = G2spc.GetCSxinel(Sytsym) # gen origin site sym 
        equivs = [[],[],[]]
        for i in range(3):
            name = pfxRB+pstr[i]+':'+str(iRB)+':'+rbid
            phaseDict[name] = RB['Orig'][0][i]
            if RB['Orig'][1]:
                if xId[i] > 0:                               
                    phaseVary += [name,]
                    equivs[xId[i]-1].append([name,xCoef[i]])
                elif symHold is not None: #variable is held due to symmetry
                    symHold.append(name)
        for equiv in equivs:
            if len(equiv) > 1:
                name = equiv[0][0]
                coef = equiv[0][1]
                for eqv in equiv[1:]:
                    eqv[1] /= coef
                    G2mv.StoreEquivalence(name,(eqv,))
        pfxRB = pfx+'RB'+rbKey+'O'
        A,V = G2mth.Q2AV(RB['Orig'][0])
        fixAxis = [0, np.abs(V).argmax()+1]
        for i in range(4):
            name = pfxRB+ostr[i]+':'+str(iRB)+':'+rbid
            phaseDict[name] = RB['Orient'][0][i]
            if RB['Orient'][1] == 'AV' and i:
                phaseVary += [name,]
            elif RB['Orient'][1] == 'A' and not i:
                phaseVary += [name,]
            elif RB['Orient'][1] == 'V' and i not in fixAxis:
                phaseVary += [name,]
        name = pfx+'RB'+rbKey+'f:'+str(iRB)+':'+rbid
        phaseDict[name] = RB['AtomFrac'][0]
        if RB['AtomFrac'][1]:
            phaseVary += [name,]
                
    def MakeRBThermals(rbKey,phaseVary,phaseDict):
        rbid = str(rbids.index(RB['RBId']))
        tlstr = ['11','22','33','12','13','23']
        sstr = ['12','13','21','23','31','32','AA','BB']
        if 'T' in RB['ThermalMotion'][0]:
            pfxRB = pfx+'RB'+rbKey+'T'
            for i in range(6):
                name = pfxRB+tlstr[i]+':'+str(iRB)+':'+rbid
                phaseDict[name] = RB['ThermalMotion'][1][i]
                if RB['ThermalMotion'][2][i]:
                    phaseVary += [name,]
        if 'L' in RB['ThermalMotion'][0]:
            pfxRB = pfx+'RB'+rbKey+'L'
            for i in range(6):
                name = pfxRB+tlstr[i]+':'+str(iRB)+':'+rbid
                phaseDict[name] = RB['ThermalMotion'][1][i+6]
                if RB['ThermalMotion'][2][i+6]:
                    phaseVary += [name,]
        if 'S' in RB['ThermalMotion'][0]:
            pfxRB = pfx+'RB'+rbKey+'S'
            for i in range(8):
                name = pfxRB+sstr[i]+':'+str(iRB)+':'+rbid
                phaseDict[name] = RB['ThermalMotion'][1][i+12]
                if RB['ThermalMotion'][2][i+12]:
                    phaseVary += [name,]
        if 'U' in RB['ThermalMotion'][0]:
            name = pfx+'RB'+rbKey+'U:'+str(iRB)+':'+rbid
            phaseDict[name] = RB['ThermalMotion'][1][0]
            if RB['ThermalMotion'][2][0]:
                phaseVary += [name,]
                
    def MakeRBTorsions(rbKey,phaseVary,phaseDict):
        rbid = str(rbids.index(RB['RBId']))
        pfxRB = pfx+'RB'+rbKey+'Tr;'
        for i,torsion in enumerate(RB['Torsions']):
            name = pfxRB+str(i)+':'+str(iRB)+':'+rbid
            phaseDict[name] = torsion[0]
            if torsion[1]:
                phaseVary += [name,]
                    
    if Print and pFile is None: raise Exception("specify pFile or Print=False")
    if Print:
        pFile.write('\n Phases:\n')
    phaseVary = []
    phaseDict = {}
    pawleyLookup = {}
    FFtables = {}                   #scattering factors - xrays
    MFtables = {}                   #Mag. form factors
    BLtables = {}                   # neutrons
    Natoms = {}
    maxSSwave = {}
    shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
    SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
    atomIndx = {}
    for name in PhaseData:
        General = PhaseData[name]['General']
        pId = PhaseData[name]['pId']
        pfx = str(pId)+'::'
        FFtable = G2el.GetFFtable(General['AtomTypes'])
        BLtable = G2el.GetBLtable(General)
        FFtables.update(FFtable)
        BLtables.update(BLtable)
        phaseDict[pfx+'isMag'] = False
        SGData = General['SGData']
        SGtext,SGtable = G2spc.SGPrint(SGData)
        if General['Type'] == 'magnetic':
            MFtable = G2el.GetMFtable(General['AtomTypes'],General['Lande g'])
            MFtables.update(MFtable)
            phaseDict[pfx+'isMag'] = True
            SpnFlp = SGData['SpnFlp']
        Atoms = PhaseData[name]['Atoms']
        if Atoms and not General.get('doPawley'):
            cx,ct,cs,cia = General['AtomPtrs']
            AtLookup = G2mth.FillAtomLookUp(Atoms,cia+8)
        PawleyRef = PhaseData[name].get('Pawley ref',[])
        cell = General['Cell']
        A = G2lat.cell2A(cell[1:7])
        phaseDict.update({pfx+'A0':A[0],pfx+'A1':A[1],pfx+'A2':A[2],
            pfx+'A3':A[3],pfx+'A4':A[4],pfx+'A5':A[5],pfx+'Vol':G2lat.calc_V(A)})
        if cell[0]:
            phaseVary += cellVary(pfx,SGData)       #also fills in symmetry required constraints 
        SSGtext = []    #no superstructure
        im = 0
        if General.get('Modulated',False):
            im = 1      #refl offset
            Vec,vRef,maxH = General['SuperVec']
            phaseDict.update({pfx+'mV0':Vec[0],pfx+'mV1':Vec[1],pfx+'mV2':Vec[2]})
            SSGData = General['SSGData']
            SSGtext,SSGtable = G2spc.SSGPrint(SGData,SSGData)
            if vRef:
                phaseVary += modVary(pfx,SSGData)        
        resRBData = PhaseData[name]['RBModels'].get('Residue',[])
        if resRBData:
            rbids = rbIds['Residue']    #NB: used in the MakeRB routines
            for iRB,RB in enumerate(resRBData):
                MakeRBParms('R',phaseVary,phaseDict)
                MakeRBThermals('R',phaseVary,phaseDict)
                MakeRBTorsions('R',phaseVary,phaseDict)
        
        vecRBData = PhaseData[name]['RBModels'].get('Vector',[])
        if vecRBData:
            rbids = rbIds['Vector']    #NB: used in the MakeRB routines
            for iRB,RB in enumerate(vecRBData):
                MakeRBParms('V',phaseVary,phaseDict)
                MakeRBThermals('V',phaseVary,phaseDict)
                    
        Natoms[pfx] = 0
        maxSSwave[pfx] = {'Sfrac':0,'Spos':0,'Sadp':0,'Smag':0}
        if Atoms and not General.get('doPawley'):
            cx,ct,cs,cia = General['AtomPtrs']
            Natoms[pfx] = len(Atoms)
            for i,at in enumerate(Atoms):
                atomIndx[at[cia+8]] = [pfx,i]      #lookup table for restraints
                phaseDict.update({pfx+'Atype:'+str(i):at[ct],pfx+'Afrac:'+str(i):at[cx+3],pfx+'Amul:'+str(i):at[cs+1],
                    pfx+'Ax:'+str(i):at[cx],pfx+'Ay:'+str(i):at[cx+1],pfx+'Az:'+str(i):at[cx+2],
                    pfx+'dAx:'+str(i):0.,pfx+'dAy:'+str(i):0.,pfx+'dAz:'+str(i):0.,         #refined shifts for x,y,z
                    pfx+'AI/A:'+str(i):at[cia],})
                if at[cia] == 'I':
                    phaseDict[pfx+'AUiso:'+str(i)] = at[cia+1]
                else:
                    phaseDict.update({pfx+'AU11:'+str(i):at[cia+2],pfx+'AU22:'+str(i):at[cia+3],pfx+'AU33:'+str(i):at[cia+4],
                        pfx+'AU12:'+str(i):at[cia+5],pfx+'AU13:'+str(i):at[cia+6],pfx+'AU23:'+str(i):at[cia+7]})
                if General['Type'] == 'magnetic':
                    phaseDict.update({pfx+'AMx:'+str(i):at[cx+4],pfx+'AMy:'+str(i):at[cx+5],pfx+'AMz:'+str(i):at[cx+6]})
                if 'F' in at[ct+1]:
                    phaseVary.append(pfx+'Afrac:'+str(i))
                if 'X' in at[ct+1]:
                    try:    #patch for sytsym name changes
                        xId,xCoef = G2spc.GetCSxinel(at[cs])
                    except KeyError:
                        Sytsym = G2spc.SytSym(at[cx:cx+3],SGData)[0]
                        at[cs] = Sytsym
                        xId,xCoef = G2spc.GetCSxinel(at[cs])
                    names = [pfx+'dAx:'+str(i),pfx+'dAy:'+str(i),pfx+'dAz:'+str(i)]
                    equivs = [[],[],[]]
                    for j in range(3):
                        if xId[j] > 0:                               
                            phaseVary.append(names[j])
                            equivs[xId[j]-1].append([names[j],xCoef[j]])
                        elif symHold is not None: #variable is held due to symmetry
                            symHold.append(names[j])
                    for equiv in equivs:
                        if len(equiv) > 1:
                            name = equiv[0][0]
                            coef = equiv[0][1]
                            for eqv in equiv[1:]:
                                eqv[1] /= coef
                                G2mv.StoreEquivalence(name,(eqv,))
                if 'U' in at[ct+1]:
                    if at[cia] == 'I':
                        phaseVary.append(pfx+'AUiso:'+str(i))
                    else:
                        try:    #patch for sytsym name changes
                            uId,uCoef = G2spc.GetCSuinel(at[cs])[:2]
                        except KeyError:
                            Sytsym = G2spc.SytSym(at[cx:cx+3],SGData)[0]
                            at[cs] = Sytsym
                            uId,uCoef = G2spc.GetCSuinel(at[cs])[:2]
                        names = [pfx+'AU11:'+str(i),pfx+'AU22:'+str(i),pfx+'AU33:'+str(i),
                            pfx+'AU12:'+str(i),pfx+'AU13:'+str(i),pfx+'AU23:'+str(i)]
                        equivs = {1:[],2:[],3:[],4:[],5:[],6:[]}
                        for j in range(6):
                            if uId[j] > 0:                               
                                phaseVary.append(names[j])
                                equivs[uId[j]].append([names[j],uCoef[j]])
                        for equiv in equivs:
                            if len(equivs[equiv]) > 1:
                                name = equivs[equiv][0][0]
                                coef = equivs[equiv][0][1]
                                for eqv in equivs[equiv][1:]:
                                    eqv[1] /= coef
                                    G2mv.StoreEquivalence(name,(eqv,))
                if 'M' in at[ct+1]:
                    SytSym,Mul,Nop,dupDir = G2spc.SytSym(at[cx:cx+3],SGData)
                    mId,mCoef = G2spc.GetCSpqinel(SpnFlp,dupDir)
                    names = [pfx+'AMx:'+str(i),pfx+'AMy:'+str(i),pfx+'AMz:'+str(i)]
                    equivs = [[],[],[]]
                    for j in range(3):
                        if mId[j] > 0:
                            phaseVary.append(names[j])
                            equivs[mId[j]-1].append([names[j],mCoef[j]])
                    for equiv in equivs:
                        if len(equiv) > 1:
                            name = equiv[0][0]
                            coef = equiv[0][1]
                            for eqv in equiv[1:]:
                                eqv[1] /= coef
                                G2mv.StoreEquivalence(name,(eqv,))
                if General.get('Modulated',False):
                    AtomSS = at[-1]['SS1']
                    for Stype in ['Sfrac','Spos','Sadp','Smag']:
                        Waves = AtomSS[Stype]
                        if len(Waves):
                            waveType = Waves[0]
                        else:
                            continue
                        phaseDict[pfx+Stype[1].upper()+'waveType:'+str(i)] = waveType
                        nx = 0
                        for iw,wave in enumerate(Waves[1:]):
                            if not iw:
                                if waveType in ['ZigZag','Block']:
                                    nx = 1
                                CSI = G2spc.GetSSfxuinel(waveType,Stype,1,at[cx:cx+3],SGData,SSGData)
                            else:
                                CSI = G2spc.GetSSfxuinel('Fourier',Stype,iw+1-nx,at[cx:cx+3],SGData,SSGData)
                            uId,uCoef = CSI[0]
                            stiw = str(i)+':'+str(iw)
                            if Stype == 'Spos':
                                if waveType in ['ZigZag','Block',] and not iw:
                                    names = [pfx+'Tmin:'+stiw,pfx+'Tmax:'+stiw,pfx+'Xmax:'+stiw,pfx+'Ymax:'+stiw,pfx+'Zmax:'+stiw]
                                    equivs = [[],[], [],[],[]]
                                else:
                                    names = [pfx+'Xsin:'+stiw,pfx+'Ysin:'+stiw,pfx+'Zsin:'+stiw,
                                        pfx+'Xcos:'+stiw,pfx+'Ycos:'+stiw,pfx+'Zcos:'+stiw]
                                    equivs = [[],[],[], [],[],[]]
                            elif Stype == 'Sadp':
                                names = [pfx+'U11sin:'+stiw,pfx+'U22sin:'+stiw,pfx+'U33sin:'+stiw,
                                    pfx+'U12sin:'+stiw,pfx+'U13sin:'+stiw,pfx+'U23sin:'+stiw,
                                    pfx+'U11cos:'+stiw,pfx+'U22cos:'+stiw,pfx+'U33cos:'+stiw,
                                    pfx+'U12cos:'+stiw,pfx+'U13cos:'+stiw,pfx+'U23cos:'+stiw]
                                equivs = [[],[],[],[],[],[], [],[],[],[],[],[]]
                            elif Stype == 'Sfrac':
                                equivs = [[],[]]
                                if 'Crenel' in waveType and not iw:
                                    names = [pfx+'Fzero:'+stiw,pfx+'Fwid:'+stiw]
                                else:
                                    names = [pfx+'Fsin:'+stiw,pfx+'Fcos:'+stiw]
                            elif Stype == 'Smag':
                                equivs = [[],[],[], [],[],[]]
                                names = [pfx+'MXsin:'+stiw,pfx+'MYsin:'+stiw,pfx+'MZsin:'+stiw,
                                    pfx+'MXcos:'+stiw,pfx+'MYcos:'+stiw,pfx+'MZcos:'+stiw]
                            phaseDict.update(dict(zip(names,wave[0])))
                            if wave[1]: #what do we do here for multiple terms in modulation constraints?
                                for j in range(len(equivs)):
                                    if uId[j][0] > 0:                               
                                        phaseVary.append(names[j])
                                        equivs[uId[j][0]-1].append([names[j],uCoef[j][0]])
                                for equiv in equivs:
                                    if len(equiv) > 1:
                                        name = equiv[0][0]
                                        coef = equiv[0][1]
                                        for eqv in equiv[1:]:
                                            eqv[1] /= coef
                                            G2mv.StoreEquivalence(name,(eqv,))
                            maxSSwave[pfx][Stype] = max(maxSSwave[pfx][Stype],iw+1)
            textureData = General['SH Texture']
            if textureData['Order'] and not seqRef:
                phaseDict[pfx+'SHorder'] = textureData['Order']
                phaseDict[pfx+'SHmodel'] = SamSym[textureData['Model']]
                for item in ['omega','chi','phi']:
                    phaseDict[pfx+'SH '+item] = textureData['Sample '+item][1]
                    if textureData['Sample '+item][0]:
                        phaseVary.append(pfx+'SH '+item)
                for item in textureData['SH Coeff'][1]:
                    phaseDict[pfx+item] = textureData['SH Coeff'][1][item]
                    if textureData['SH Coeff'][0]:
                        phaseVary.append(pfx+item)
                
            if Print:
                pFile.write('\n Phase name: %s\n'%General['Name'])
                pFile.write(135*'='+'\n')
                PrintFFtable(FFtable)
                PrintBLtable(BLtable)
                if General['Type'] == 'magnetic':
                    PrintMFtable(MFtable)
                pFile.write('\n')
                #how do we print magnetic symmetry table? TBD
                if len(SSGtext):    #if superstructure
                    for line in SSGtext: pFile.write(line+'\n')
                    if len(SSGtable):
                        for item in SSGtable:
                            line = ' %s '%(item)
                            pFile.write(line+'\n') 
                    else:
                        pFile.write(' ( 1)    %s\n'%(SSGtable[0]))
                else:
                    for line in SGtext: pFile.write(line+'\n')
                    if len(SGtable):
                        for item in SGtable:
                            line = ' %s '%(item)
                            pFile.write(line+'\n') 
                    else:
                        pFile.write(' ( 1)    %s\n'%(SGtable[0]))
                PrintRBObjects(resRBData,vecRBData)
                PrintAtoms(General,Atoms)
                if General['Type'] == 'magnetic':
                    PrintMoments(General,Atoms)
                if General.get('Modulated',False):
                    PrintWaves(General,Atoms)
                pFile.write('\n Unit cell: a = %.5f b = %.5f c = %.5f alpha = %.3f beta = %.3f gamma = %.3f volume = %.3f Refine? %s\n'%
                    (cell[1],cell[2],cell[3],cell[4],cell[5],cell[6],cell[7],cell[0]))
                if len(SSGtext):    #if superstructure
                    pFile.write('\n Modulation vector: mV0 = %.4f mV1 = %.4f mV2 = %.4f max mod. index = %d Refine? %s\n'%
                        (Vec[0],Vec[1],Vec[2],maxH,vRef))
                if not seqRef:
                    PrintTexture(textureData)
                if name in RestraintDict:
                    PrintRestraints(cell[1:7],SGData,General['AtomPtrs'],Atoms,AtLookup,
                        textureData,RestraintDict[name],pFile)
                    
        elif PawleyRef:
            if Print:
                pFile.write('\n Phase name: %s\n'%General['Name'])
                pFile.write(135*'='+'\n')
                pFile.write('\n')
                if len(SSGtext):    #if superstructure
                    for line in SSGtext: pFile.write(line+'\n')
                    if len(SSGtable):
                        for item in SSGtable:
                            line = ' %s '%(item)
                            pFile.write(line+'\n')  
                    else:
                        pFile.write(' ( 1)    %s\n'%SSGtable[0])
                else:
                    for line in SGtext: pFile.write(line+'\n')
                    if len(SGtable):
                        for item in SGtable:
                            line = ' %s '%(item)
                            pFile.write(line+'\n')
                    else:
                        pFile.write(' ( 1)    %s\n'%(SGtable[0]))
                pFile.write('\n Unit cell: a = %.5f b = %.5f c = %.5f alpha = %.3f beta = %.3f gamma = %.3f volume = %.3f Refine? %s\n'%
                    (cell[1],cell[2],cell[3],cell[4],cell[5],cell[6],cell[7],cell[0]))
                if len(SSGtext):    #if superstructure
                    pFile.write('\n Modulation vector: mV0 = %.4f mV1 = %.4f mV2 = %.4f max mod. index = %d Refine? %s\n'%
                        (Vec[0],Vec[1],Vec[2],maxH,vRef))
            pawleyVary = []
            for i,refl in enumerate(PawleyRef):
                phaseDict[pfx+'PWLref:'+str(i)] = refl[6+im]
                if im:
                    pawleyLookup[pfx+'%d,%d,%d,%d'%(refl[0],refl[1],refl[2],refl[3])] = i
                else:
                    pawleyLookup[pfx+'%d,%d,%d'%(refl[0],refl[1],refl[2])] = i
                if refl[5+im]:
                    pawleyVary.append(pfx+'PWLref:'+str(i))
            GetPawleyConstr(SGData['SGLaue'],PawleyRef,im,pawleyVary)      #does G2mv.StoreEquivalence
            phaseVary += pawleyVary
                
    return Natoms,atomIndx,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables,MFtables,maxSSwave
    
def cellFill(pfx,SGData,parmDict,sigDict): 
    '''Returns the filled-out reciprocal cell (A) terms and their uncertainties
    from the parameter and sig dictionaries.

    :param str pfx: parameter prefix ("n::", where n is a phase number)
    :param dict SGdata: a symmetry object
    :param dict parmDict: a dictionary of parameters
    :param dict sigDict:  a dictionary of uncertainties on parameters

    :returns: A,sigA where each is a list of six terms with the A terms 
    '''
    if SGData['SGLaue'] in ['-1',]:
        A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'],
            parmDict[pfx+'A3'],parmDict[pfx+'A4'],parmDict[pfx+'A5']]
    elif SGData['SGLaue'] in ['2/m',]:
        if SGData['SGUniq'] == 'a':
            A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'],
                0,0,parmDict[pfx+'A5']]
        elif SGData['SGUniq'] == 'b':
            A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'],
                0,parmDict[pfx+'A4'],0]
        else:
            A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'],
                parmDict[pfx+'A3'],0,0]
    elif SGData['SGLaue'] in ['mmm',]:
        A = [parmDict[pfx+'A0'],parmDict[pfx+'A1'],parmDict[pfx+'A2'],0,0,0]
    elif SGData['SGLaue'] in ['4/m','4/mmm']:
        A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A2'],0,0,0]
    elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']:
        A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A2'],
            parmDict[pfx+'A0'],0,0]
    elif SGData['SGLaue'] in ['3R', '3mR']:
        A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A0'],
            parmDict[pfx+'A3'],parmDict[pfx+'A3'],parmDict[pfx+'A3']]
    elif SGData['SGLaue'] in ['m3m','m3']:
        A = [parmDict[pfx+'A0'],parmDict[pfx+'A0'],parmDict[pfx+'A0'],0,0,0]

    try:
        if SGData['SGLaue'] in ['-1',]:
            sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'],
                sigDict[pfx+'A3'],sigDict[pfx+'A4'],sigDict[pfx+'A5']]
        elif SGData['SGLaue'] in ['2/m',]:
            if SGData['SGUniq'] == 'a':
                sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'],
                    0,0,sigDict[pfx+'A5']]
            elif SGData['SGUniq'] == 'b':
                sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'],
                    0,sigDict[pfx+'A4'],0]
            else:
                sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'],
                    sigDict[pfx+'A3'],0,0]
        elif SGData['SGLaue'] in ['mmm',]:
            sigA = [sigDict[pfx+'A0'],sigDict[pfx+'A1'],sigDict[pfx+'A2'],0,0,0]
        elif SGData['SGLaue'] in ['4/m','4/mmm']:
            sigA = [sigDict[pfx+'A0'],0,sigDict[pfx+'A2'],0,0,0]
        elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']:
            sigA = [sigDict[pfx+'A0'],0,sigDict[pfx+'A2'],0,0,0]
        elif SGData['SGLaue'] in ['3R', '3mR']:
            sigA = [sigDict[pfx+'A0'],0,0,sigDict[pfx+'A3'],0,0]
        elif SGData['SGLaue'] in ['m3m','m3']:
            sigA = [sigDict[pfx+'A0'],0,0,0,0,0]
    except KeyError:
        sigA = [0,0,0,0,0,0]
    return A,sigA
        
def PrintRestraints(cell,SGData,AtPtrs,Atoms,AtLookup,textureData,phaseRest,pFile):
    'needs a doc string'
    if phaseRest:
        Amat = G2lat.cell2AB(cell)[0]
        cx,ct,cs = AtPtrs[:3]
        names = [['Bond','Bonds'],['Angle','Angles'],['Plane','Planes'],
            ['Chiral','Volumes'],['Torsion','Torsions'],['Rama','Ramas'],
            ['ChemComp','Sites'],['Texture','HKLs']]
        for name,rest in names:
            itemRest = phaseRest[name]
            if rest in itemRest and itemRest[rest] and itemRest['Use']:
                pFile.write('\n  %s restraint weight factor %10.3f Use: %s\n'%(name,itemRest['wtFactor'],str(itemRest['Use'])))
                if name in ['Bond','Angle','Plane','Chiral']:
                    pFile.write('     calc       obs      sig   delt/sig  atoms(symOp): \n')
                    for indx,ops,obs,esd in itemRest[rest]:
                        try:
                            AtNames = G2mth.GetAtomItemsById(Atoms,AtLookup,indx,ct-1)
                            AtName = ''
                            for i,Aname in enumerate(AtNames):
                                AtName += Aname
                                if ops[i] == '1':
                                    AtName += '-'
                                else:
                                    AtName += '+('+ops[i]+')-'
                            XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cx,3))
                            XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
                            if name == 'Bond':
                                calc = G2mth.getRestDist(XYZ,Amat)
                            elif name == 'Angle':
                                calc = G2mth.getRestAngle(XYZ,Amat)
                            elif name == 'Plane':
                                calc = G2mth.getRestPlane(XYZ,Amat)
                            elif name == 'Chiral':
                                calc = G2mth.getRestChiral(XYZ,Amat)
                            pFile.write(' %9.3f %9.3f %8.3f %8.3f   %s\n'%(calc,obs,esd,(obs-calc)/esd,AtName[:-1]))
                        except KeyError:
                            del itemRest[rest]
                elif name in ['Torsion','Rama']:
                    pFile.write('  atoms(symOp)  calc  obs  sig  delt/sig  torsions: \n')
                    coeffDict = itemRest['Coeff']
                    for indx,ops,cofName,esd in itemRest[rest]:
                        AtNames = G2mth.GetAtomItemsById(Atoms,AtLookup,indx,ct-1)
                        AtName = ''
                        for i,Aname in enumerate(AtNames):
                            AtName += Aname+'+('+ops[i]+')-'
                        XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cx,3))
                        XYZ = G2mth.getSyXYZ(XYZ,ops,SGData)
                        if name == 'Torsion':
                            tor = G2mth.getRestTorsion(XYZ,Amat)
                            restr,calc = G2mth.calcTorsionEnergy(tor,coeffDict[cofName])
                            pFile.write(' %8.3f %8.3f %.3f %8.3f %8.3f %s\n'%(calc,obs,esd,(obs-calc)/esd,tor,AtName[:-1]))
                        else:
                            phi,psi = G2mth.getRestRama(XYZ,Amat)
                            restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])                               
                            pFile.write(' %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f %s\n'%(calc,obs,esd,(obs-calc)/esd,phi,psi,AtName[:-1]))
                elif name == 'ChemComp':
                    pFile.write('     atoms   mul*frac  factor     prod\n')
                    for indx,factors,obs,esd in itemRest[rest]:
                        try:
                            atoms = G2mth.GetAtomItemsById(Atoms,AtLookup,indx,ct-1)
                            mul = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cs+1))
                            frac = np.array(G2mth.GetAtomItemsById(Atoms,AtLookup,indx,cs-1))
                            mulfrac = mul*frac
                            calcs = mul*frac*factors
                            for iatm,[atom,mf,fr,clc] in enumerate(zip(atoms,mulfrac,factors,calcs)):
                                pFile.write(' %10s %8.3f %8.3f %8.3f\n'%(atom,mf,fr,clc))
                            pFile.write(' Sum:                   calc: %8.3f obs: %8.3f esd: %8.3f\n'%(np.sum(calcs),obs,esd))
                        except KeyError:
                            del itemRest[rest]
                elif name == 'Texture' and textureData['Order']:
                    Start = False
                    SHCoef = textureData['SH Coeff'][1]
                    shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
                    SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
                    pFile.write ('    HKL  grid  neg esd  sum neg  num neg use unit?  unit esd \n')
                    for hkl,grid,esd1,ifesd2,esd2 in itemRest[rest]:
                        phi,beta = G2lat.CrsAng(np.array(hkl),cell,SGData)
                        ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
                        R,P,Z = G2mth.getRestPolefig(ODFln,SamSym[textureData['Model']],grid)
                        Z = ma.masked_greater(Z,0.0)
                        num = ma.count(Z)
                        sum = 0
                        if num:
                            sum = np.sum(Z)
                        pFile.write ('   %d %d %d  %d %8.3f %8.3f %8d   %s    %8.3f\n'%(hkl[0],hkl[1],hkl[2],grid,esd1,sum,num,str(ifesd2),esd2))
        
def getCellEsd(pfx,SGData,A,covData):
    'needs a doc string'
    rVsq = G2lat.calc_rVsq(A)
    G,g = G2lat.A2Gmat(A)       #get recip. & real metric tensors
    RMnames = [pfx+'A0',pfx+'A1',pfx+'A2',pfx+'A3',pfx+'A4',pfx+'A5']
    varyList = covData['varyList']
    covMatrix = covData['covMatrix']
    if len(covMatrix):
        vcov = G2mth.getVCov(RMnames,varyList,covMatrix)
        if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
            vcov[1,1] = vcov[3,3] = vcov[0,1] = vcov[1,0] = vcov[0,0]
            vcov[1,3] = vcov[3,1] = vcov[0,3] = vcov[3,0] = vcov[0,0]
            vcov[1,2] = vcov[2,1] = vcov[2,3] = vcov[3,2] = vcov[0,2]
        elif SGData['SGLaue'] in ['m3','m3m']:
            vcov[0:3,0:3] = vcov[0,0]
        elif SGData['SGLaue'] in ['4/m', '4/mmm']:
            vcov[0:2,0:2] = vcov[0,0]
            vcov[1,2] = vcov[2,1] = vcov[0,2]
        elif SGData['SGLaue'] in ['3R','3mR']:
            vcov[0:3,0:3] = vcov[0,0]
    #        vcov[4,4] = vcov[5,5] = vcov[3,3]
            vcov[3:6,3:6] = vcov[3,3]
            vcov[0:3,3:6] = vcov[0,3]
            vcov[3:6,0:3] = vcov[3,0]
    else:
        vcov = np.eye(6)
    delt = 1.e-9
    drVdA = np.zeros(6)
    for i in range(6):
        A[i] += delt
        drVdA[i] = G2lat.calc_rVsq(A)
        A[i] -= 2*delt
        drVdA[i] -= G2lat.calc_rVsq(A)
        A[i] += delt
    drVdA /= 2.*delt    
    srcvlsq = np.inner(drVdA,np.inner(drVdA,vcov))
    Vol = 1/np.sqrt(rVsq)
    sigVol = Vol**3*np.sqrt(srcvlsq)/2.         #ok - checks with GSAS
    
    dcdA = np.zeros((6,6))
    for i in range(6):
        pdcdA =np.zeros(6)
        A[i] += delt
        pdcdA += G2lat.A2cell(A)
        A[i] -= 2*delt
        pdcdA -= G2lat.A2cell(A)
        A[i] += delt
        dcdA[i] = pdcdA/(2.*delt)
    
    sigMat = np.inner(dcdA,np.inner(dcdA,vcov))
    var = np.diag(sigMat)
    CS = np.where(var>0.,np.sqrt(var),0.)
    if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm','m3','m3m','4/m','4/mmm']:
        CS[3:6] = 0.0
    return [CS[0],CS[1],CS[2],CS[5],CS[4],CS[3],sigVol]
    
def SetPhaseData(parmDict,sigDict,Phases,RBIds,covData,RestraintDict=None,pFile=None):
    '''Called after a refinement to transfer parameters from the parameter dict to
    the phase(s) information read from a GPX file. Also prints values to the .lst file
    '''
    
    def PrintAtomsAndSig(General,Atoms,atomsSig):
        pFile.write('\n Atoms:\n')
        line = '   name      x         y         z      frac   Uiso     U11     U22     U33     U12     U13     U23'
        if General['Type'] == 'macromolecular':
            line = ' res no residue chain '+line
        cx,ct,cs,cia = General['AtomPtrs']
        pFile.write(line+'\n')
        pFile.write(135*'-'+'\n')
        fmt = {0:'%7s',ct:'%7s',cx:'%10.5f',cx+1:'%10.5f',cx+2:'%10.5f',cx+3:'%8.3f',cia+1:'%8.5f',
            cia+2:'%8.5f',cia+3:'%8.5f',cia+4:'%8.5f',cia+5:'%8.5f',cia+6:'%8.5f',cia+7:'%8.5f'}
        noFXsig = {cx:[10*' ','%10s'],cx+1:[10*' ','%10s'],cx+2:[10*' ','%10s'],cx+3:[8*' ','%8s']}
        for atyp in General['AtomTypes']:       #zero composition
            General['NoAtoms'][atyp] = 0.
        for i,at in enumerate(Atoms):
            General['NoAtoms'][at[ct]] += at[cx+3]*float(at[cx+5])     #new composition
            if General['Type'] == 'macromolecular':
                name = ' %s %s %s %s:'%(at[0],at[1],at[2],at[3])
                valstr = ' values:          '
                sigstr = ' sig   :          '
            else:
                name = fmt[0]%(at[ct-1])+fmt[1]%(at[ct])+':'
                valstr = ' values:'
                sigstr = ' sig   :'
            for ind in range(cx,cx+4):
                sigind = str(i)+':'+str(ind)
                valstr += fmt[ind]%(at[ind])                    
                if sigind in atomsSig:
                    sigstr += fmt[ind]%(atomsSig[sigind])
                else:
                    sigstr += noFXsig[ind][1]%(noFXsig[ind][0])
            if at[cia] == 'I':
                valstr += fmt[cia+1]%(at[cia+1])
                if '%d:%d'%(i,cia+1) in atomsSig:
                    sigstr += fmt[cia+1]%(atomsSig['%d:%d'%(i,cia+1)])
                else:
                    sigstr += 8*' '
            else:
                valstr += 8*' '
                sigstr += 8*' '
                for ind in range(cia+2,cia+8):
                    sigind = str(i)+':'+str(ind)
                    valstr += fmt[ind]%(at[ind])
                    if sigind in atomsSig:                        
                        sigstr += fmt[ind]%(atomsSig[sigind])
                    else:
                        sigstr += 8*' '
            pFile.write(name+'\n')
            pFile.write(valstr+'\n')
            pFile.write(sigstr+'\n')
            
    def PrintMomentsAndSig(General,Atoms,atomsSig):
        cell = General['Cell'][1:7]
        G = G2lat.fillgmat(cell)
        ast = np.sqrt(np.diag(G))
        GS = G/np.outer(ast,ast)
        pFile.write('\n Magnetic Moments:\n')    #add magnitude & angle, etc.? TBD
        line = '   name       Mx        My        Mz       |Mag|'
        cx,ct,cs,cia = General['AtomPtrs']
        cmx = cx+4
        AtInfo = dict(zip(General['AtomTypes'],General['Lande g']))
        pFile.write(line+'\n')
        pFile.write(135*'-'+'\n')
        fmt = {0:'%7s',ct:'%7s',cmx:'%10.3f',cmx+1:'%10.3f',cmx+2:'%10.3f'}
        noFXsig = {cmx:[10*' ','%10s'],cmx+1:[10*' ','%10s'],cmx+2:[10*' ','%10s']}
        for i,at in enumerate(Atoms):
            if AtInfo[at[ct]]:
                name = fmt[0]%(at[ct-1])+fmt[1]%(at[ct])+':'
                valstr = ' values:'
                sigstr = ' sig   :'
                for ind in range(cmx,cmx+3):
                    sigind = str(i)+':'+str(ind)
                    valstr += fmt[ind]%(at[ind])                    
                    if sigind in atomsSig:
                        sigstr += fmt[ind]%(atomsSig[sigind])
                    else:
                        sigstr += noFXsig[ind][1]%(noFXsig[ind][0])
                mag = np.array(at[cmx:cmx+3])
                Mag = np.sqrt(np.inner(mag,np.inner(mag,GS)))
                valstr += '%10.3f'%Mag
                sigstr += 10*' '
                pFile.write(name+'\n')
                pFile.write(valstr+'\n')
                pFile.write(sigstr+'\n')
            
    def PrintWavesAndSig(General,Atoms,wavesSig):
        cx,ct,cs,cia = General['AtomPtrs']
        pFile.write('\n Modulation waves\n')
        names = {'Sfrac':['Fsin','Fcos','Fzero','Fwid'],'Spos':['Xsin','Ysin','Zsin','Xcos','Ycos','Zcos','Tmin','Tmax','Xmax','Ymax','Zmax'],
            'Sadp':['U11sin','U22sin','U33sin','U12sin','U13sin','U23sin','U11cos','U22cos',
            'U33cos','U12cos','U13cos','U23cos'],'Smag':['MXsin','MYsin','MZsin','MXcos','MYcos','MZcos']}
        pFile.write(135*'-'+'\n')
        for i,at in enumerate(Atoms):
            AtomSS = at[-1]['SS1']
            for Stype in ['Sfrac','Spos','Sadp','Smag']:
                Waves = AtomSS[Stype]
                if len(Waves) > 1:
                    waveType = Waves[0]
                else:
                    continue
                if len(Waves):
                    pFile.write(' atom: %s, site sym: %s, type: %s wave type: %s:\n'%
                        (at[ct-1],at[cs],Stype,waveType))
                    for iw,wave in enumerate(Waves[1:]):
                        stiw = ':'+str(i)+':'+str(iw)
                        namstr = '  names :'
                        valstr = '  values:'
                        sigstr = '  esds  :'
                        if Stype == 'Spos':
                            nt = 6
                            ot = 0
                            if waveType in ['ZigZag','Block',] and not iw:
                                nt = 5
                                ot = 6
                            for j in range(nt):
                                name = names['Spos'][j+ot]
                                namstr += '%12s'%(name)
                                valstr += '%12.4f'%(wave[0][j])
                                if name+stiw in wavesSig:
                                    sigstr += '%12.4f'%(wavesSig[name+stiw])
                                else:
                                    sigstr += 12*' '
                        elif Stype == 'Sfrac':
                            ot = 0
                            if 'Crenel' in waveType and not iw:
                                ot = 2
                            for j in range(2):
                                name = names['Sfrac'][j+ot]
                                namstr += '%12s'%(names['Sfrac'][j+ot])
                                valstr += '%12.4f'%(wave[0][j])
                                if name+stiw in wavesSig:
                                    sigstr += '%12.4f'%(wavesSig[name+stiw])
                                else:
                                    sigstr += 12*' '
                        elif Stype == 'Sadp':
                            for j in range(12):
                                name = names['Sadp'][j]
                                namstr += '%10s'%(names['Sadp'][j])
                                valstr += '%10.6f'%(wave[0][j])
                                if name+stiw in wavesSig:
                                    sigstr += '%10.6f'%(wavesSig[name+stiw])
                                else:
                                    sigstr += 10*' '
                        elif Stype == 'Smag':
                            for j in range(6):
                                name = names['Smag'][j]
                                namstr += '%12s'%(names['Smag'][j])
                                valstr += '%12.4f'%(wave[0][j])
                                if name+stiw in wavesSig:
                                    sigstr += '%12.4f'%(wavesSig[name+stiw])
                                else:
                                    sigstr += 12*' '
                                
                    pFile.write(namstr+'\n')
                    pFile.write(valstr+'\n')
                    pFile.write(sigstr+'\n')
        
                
    def PrintRBObjPOAndSig(rbfx,rbsx):
        for i in WriteRBObjPOAndSig(pfx,rbfx,rbsx,parmDict,sigDict):
            pFile.write(i+'\n')
        
    def PrintRBObjTLSAndSig(rbfx,rbsx,TLS):
        for i in WriteRBObjTLSAndSig(pfx,rbfx,rbsx,TLS,parmDict,sigDict):
            pFile.write(i)
        
    def PrintRBObjTorAndSig(rbsx):
        nTors = len(RBObj['Torsions'])
        if nTors:
            for i in WriteRBObjTorAndSig(pfx,rbsx,parmDict,sigDict,nTors):
                pFile.write(i)
                
    def PrintSHtextureAndSig(textureData,SHtextureSig):
        Tindx = 1.0
        Tvar = 0.0
        pFile.write('\n Spherical harmonics texture: Order: %d\n'%textureData['Order'])
        names = ['omega','chi','phi']
        namstr = '  names :'
        ptstr =  '  values:'
        sigstr = '  esds  :'
        for name in names:
            namstr += '%12s'%(name)
            ptstr += '%12.3f'%(textureData['Sample '+name][1])
            if 'Sample '+name in SHtextureSig:
                sigstr += '%12.3f'%(SHtextureSig['Sample '+name])
            else:
                sigstr += 12*' '
        pFile.write(namstr+'\n')
        pFile.write(ptstr+'\n')
        pFile.write(sigstr+'\n')
        pFile.write('\n Texture coefficients:\n')
        SHcoeff = textureData['SH Coeff'][1]
        SHkeys = list(SHcoeff.keys())
        nCoeff = len(SHcoeff)
        nBlock = nCoeff//10+1
        iBeg = 0
        iFin = min(iBeg+10,nCoeff)
        for block in range(nBlock):
            namstr = '  names :'
            ptstr =  '  values:'
            sigstr = '  esds  :'
            for name in SHkeys[iBeg:iFin]:
                namstr += '%12s'%(name)
                ptstr += '%12.3f'%(SHcoeff[name])
                l = 2.0*eval(name.strip('C'))[0]+1
                Tindx += SHcoeff[name]**2/l
                if name in SHtextureSig:
                    Tvar += (2.*SHcoeff[name]*SHtextureSig[name]/l)**2
                    sigstr += '%12.3f'%(SHtextureSig[name])
                else:
                    sigstr += 12*' '
            pFile.write(namstr+'\n')
            pFile.write(ptstr+'\n')
            pFile.write(sigstr+'\n')
            iBeg += 10
            iFin = min(iBeg+10,nCoeff)
        pFile.write(' Texture index J = %.3f(%d)'%(Tindx,int(1000*np.sqrt(Tvar))))
            
    ##########################################################################
    # SetPhaseData starts here
    if pFile: pFile.write('\n Phases:\n')
    for phase in Phases:
        if pFile: pFile.write(' Result for phase: %s\n'%phase)
        if pFile: pFile.write(135*'='+'\n')
        Phase = Phases[phase]
        General = Phase['General']
        SGData = General['SGData']
        Atoms = Phase['Atoms']
        AtLookup = []
        if Atoms and not General.get('doPawley'):
            cx,ct,cs,cia = General['AtomPtrs']
            AtLookup = G2mth.FillAtomLookUp(Atoms,cia+8)
        cell = General['Cell']
        pId = Phase['pId']
        pfx = str(pId)+'::'
        if cell[0]:
            A,sigA = cellFill(pfx,SGData,parmDict,sigDict)
            cellSig = getCellEsd(pfx,SGData,A,covData)  #includes sigVol
            if pFile: pFile.write(' Reciprocal metric tensor: \n')
            ptfmt = "%15.9f"
            names = ['A11','A22','A33','A12','A13','A23']
            namstr = '  names :'
            ptstr =  '  values:'
            sigstr = '  esds  :'
            for name,a,siga in zip(names,A,sigA):
                namstr += '%15s'%(name)
                ptstr += ptfmt%(a)
                if siga:
                    sigstr += ptfmt%(siga)
                else:
                    sigstr += 15*' '
            if pFile: pFile.write(namstr+'\n')
            if pFile: pFile.write(ptstr+'\n')
            if pFile: pFile.write(sigstr+'\n')
            cell[1:7] = G2lat.A2cell(A)
            cell[7] = G2lat.calc_V(A)
            if pFile: pFile.write(' New unit cell:\n')
            ptfmt = ["%12.6f","%12.6f","%12.6f","%12.4f","%12.4f","%12.4f","%12.3f"]
            names = ['a','b','c','alpha','beta','gamma','Volume']
            namstr = '  names :'
            ptstr =  '  values:'
            sigstr = '  esds  :'
            for name,fmt,a,siga in zip(names,ptfmt,cell[1:8],cellSig):
                namstr += '%12s'%(name)
                ptstr += fmt%(a)
                if siga:
                    sigstr += fmt%(siga)
                else:
                    sigstr += 12*' '
            if pFile: pFile.write(namstr+'\n')
            if pFile: pFile.write(ptstr+'\n')
            if pFile: pFile.write(sigstr+'\n')
        ik = 6  #for Pawley stuff below
        if General.get('Modulated',False):
            ik = 7
            Vec,vRef,maxH = General['SuperVec']
            if vRef:
                if pFile: pFile.write(' New modulation vector:\n')
                namstr = '  names :'
                ptstr =  '  values:'
                sigstr = '  esds  :'
                for iv,var in enumerate(['mV0','mV1','mV2']):
                    namstr += '%12s'%(pfx+var)
                    ptstr += '%12.6f'%(parmDict[pfx+var])
                    if pfx+var in sigDict:
                        Vec[iv] = parmDict[pfx+var]
                        sigstr += '%12.6f'%(sigDict[pfx+var])
                    else:
                        sigstr += 12*' '
                if pFile: pFile.write(namstr+'\n')
                if pFile: pFile.write(ptstr+'\n')
                if pFile: pFile.write(sigstr+'\n')
            
        General['Mass'] = 0.
        if Phase['General'].get('doPawley'):
            pawleyRef = Phase['Pawley ref']
            for i,refl in enumerate(pawleyRef):
                key = pfx+'PWLref:'+str(i)
                refl[ik] = parmDict[key]
                if key in sigDict:
                    refl[ik+1] = sigDict[key]
                else:
                    refl[ik+1] = 0
        else:
            VRBIds = RBIds['Vector']
            RRBIds = RBIds['Residue']
            RBModels = Phase['RBModels']
            if pFile:
                for irb,RBObj in enumerate(RBModels.get('Vector',[])):
                    jrb = VRBIds.index(RBObj['RBId'])
                    rbsx = str(irb)+':'+str(jrb)
                    pFile.write(' Vector rigid body parameters:\n')
                    PrintRBObjPOAndSig('RBV',rbsx)
                    PrintRBObjTLSAndSig('RBV',rbsx,RBObj['ThermalMotion'][0])
                for irb,RBObj in enumerate(RBModels.get('Residue',[])):
                    jrb = RRBIds.index(RBObj['RBId'])
                    rbsx = str(irb)+':'+str(jrb)
                    pFile.write(' Residue rigid body parameters:\n')
                    PrintRBObjPOAndSig('RBR',rbsx)
                    PrintRBObjTLSAndSig('RBR',rbsx,RBObj['ThermalMotion'][0])
                    PrintRBObjTorAndSig(rbsx)
            atomsSig = {}
            wavesSig = {}
            cx,ct,cs,cia = General['AtomPtrs']
            for i,at in enumerate(Atoms):
                names = {cx:pfx+'Ax:'+str(i),cx+1:pfx+'Ay:'+str(i),cx+2:pfx+'Az:'+str(i),cx+3:pfx+'Afrac:'+str(i),
                    cia+1:pfx+'AUiso:'+str(i),cia+2:pfx+'AU11:'+str(i),cia+3:pfx+'AU22:'+str(i),cia+4:pfx+'AU33:'+str(i),
                    cia+5:pfx+'AU12:'+str(i),cia+6:pfx+'AU13:'+str(i),cia+7:pfx+'AU23:'+str(i),
                    cx+4:pfx+'AMx:'+str(i),cx+5:pfx+'AMy:'+str(i),cx+6:pfx+'AMz:'+str(i)}
                for ind in range(cx,cx+4):
                    at[ind] = parmDict[names[ind]]
                    if ind in range(cx,cx+3):
                        name = names[ind].replace('A','dA')
                    else:
                        name = names[ind]
                    if name in sigDict:
                        atomsSig[str(i)+':'+str(ind)] = sigDict[name]
                if at[cia] == 'I':
                    at[cia+1] = parmDict[names[cia+1]]
                    if names[cia+1] in sigDict:
                        atomsSig['%d:%d'%(i,cia+1)] = sigDict[names[cia+1]]
                else:
                    for ind in range(cia+2,cia+8):
                        at[ind] = parmDict[names[ind]]
                        if names[ind] in sigDict:
                            atomsSig[str(i)+':'+str(ind)] = sigDict[names[ind]]
                if General['Type'] == 'magnetic':
                    for ind in range(cx+4,cx+7):
                        at[ind] = parmDict[names[ind]]
                        if names[ind] in sigDict:
                            atomsSig[str(i)+':'+str(ind)] = sigDict[names[ind]]
                ind = General['AtomTypes'].index(at[ct])
                General['Mass'] += General['AtomMass'][ind]*at[cx+3]*at[cx+5]
                if General.get('Modulated',False):
                    AtomSS = at[-1]['SS1']
                    for Stype in ['Sfrac','Spos','Sadp','Smag']:
                        Waves = AtomSS[Stype]
                        if len(Waves):
                            waveType = Waves[0]
                        else:
                            continue
                        for iw,wave in enumerate(Waves[1:]):
                            stiw = str(i)+':'+str(iw)
                            if Stype == 'Spos':
                                if waveType in ['ZigZag','Block',] and not iw:
                                    names = ['Tmin:'+stiw,'Tmax:'+stiw,'Xmax:'+stiw,'Ymax:'+stiw,'Zmax:'+stiw]
                                else:
                                    names = ['Xsin:'+stiw,'Ysin:'+stiw,'Zsin:'+stiw,
                                        'Xcos:'+stiw,'Ycos:'+stiw,'Zcos:'+stiw]
                            elif Stype == 'Sadp':
                                names = ['U11sin:'+stiw,'U22sin:'+stiw,'U33sin:'+stiw,
                                    'U12sin:'+stiw,'U13sin:'+stiw,'U23sin:'+stiw,
                                    'U11cos:'+stiw,'U22cos:'+stiw,'U33cos:'+stiw,
                                    'U12cos:'+stiw,'U13cos:'+stiw,'U23cos:'+stiw]
                            elif Stype == 'Sfrac':
                                if 'Crenel' in waveType and not iw:
                                    names = ['Fzero:'+stiw,'Fwid:'+stiw]
                                else:
                                    names = ['Fsin:'+stiw,'Fcos:'+stiw]
                            elif Stype == 'Smag':
                                names = ['MXsin:'+stiw,'MYsin:'+stiw,'MZsin:'+stiw,
                                    'MXcos:'+stiw,'MYcos:'+stiw,'MZcos:'+stiw]
                            for iname,name in enumerate(names):
                                AtomSS[Stype][iw+1][0][iname] = parmDict[pfx+name]
                                if pfx+name in sigDict:
                                    wavesSig[name] = sigDict[pfx+name]

            if pFile: PrintAtomsAndSig(General,Atoms,atomsSig)
            if pFile and General['Type'] == 'magnetic':
                PrintMomentsAndSig(General,Atoms,atomsSig)
            if pFile and General.get('Modulated',False):
                PrintWavesAndSig(General,Atoms,wavesSig)
                
            density = G2mth.getDensity(General)[0]
            if pFile: pFile.write('\n Density: {:.4f} g/cm**3\n'.format(density))
            
        
        textureData = General['SH Texture']    
        if textureData['Order']:
            SHtextureSig = {}
            for name in ['omega','chi','phi']:
                aname = pfx+'SH '+name
                textureData['Sample '+name][1] = parmDict[aname]
                if aname in sigDict:
                    SHtextureSig['Sample '+name] = sigDict[aname]
            for name in textureData['SH Coeff'][1]:
                aname = pfx+name
                textureData['SH Coeff'][1][name] = parmDict[aname]
                if aname in sigDict:
                    SHtextureSig[name] = sigDict[aname]
            PrintSHtextureAndSig(textureData,SHtextureSig)
        if phase in RestraintDict and not Phase['General'].get('doPawley'):
            PrintRestraints(cell[1:7],SGData,General['AtomPtrs'],Atoms,AtLookup,
                textureData,RestraintDict[phase],pFile)
                    
################################################################################
##### Histogram & Phase data
################################################################################        
                    
def GetHistogramPhaseData(Phases,Histograms,Print=True,pFile=None,resetRefList=True):
    '''Loads the HAP histogram/phase information into dicts

    :param dict Phases: phase information
    :param dict Histograms: Histogram information
    :param bool Print: prints information as it is read
    :param file pFile: file object to print to (the default, None causes printing to the console)
    :param bool resetRefList: Should the contents of the Reflection List be initialized
      on loading. The default, True, initializes the Reflection List as it is loaded.

    :returns: (hapVary,hapDict,controlDict)
      * hapVary: list of refined variables
      * hapDict: dict with refined variables and their values
      * controlDict: dict with fixed parameters
    '''
    
    def PrintSize(hapData):
        if hapData[0] in ['isotropic','uniaxial']:
            line = '\n Size model    : %9s'%(hapData[0])
            line += ' equatorial:'+'%12.3f'%(hapData[1][0])+' Refine? '+str(hapData[2][0])
            if hapData[0] == 'uniaxial':
                line += ' axial:'+'%12.3f'%(hapData[1][1])+' Refine? '+str(hapData[2][1])
            line += '\n\t LG mixing coeff.: %12.4f'%(hapData[1][2])+' Refine? '+str(hapData[2][2])
            pFile.write(line+'\n')
        else:
            pFile.write('\n Size model    : %s\n\t LG mixing coeff.:%12.4f Refine? %s\n'%
                (hapData[0],hapData[1][2],hapData[2][2]))
            Snames = ['S11','S22','S33','S12','S13','S23']
            ptlbls = ' names :'
            ptstr =  ' values:'
            varstr = ' refine:'
            for i,name in enumerate(Snames):
                ptlbls += '%12s' % (name)
                ptstr += '%12.3f' % (hapData[4][i])
                varstr += '%12s' % (str(hapData[5][i]))
            pFile.write(ptlbls+'\n')
            pFile.write(ptstr+'\n')
            pFile.write(varstr+'\n')
        
    def PrintMuStrain(hapData,SGData):
        if hapData[0] in ['isotropic','uniaxial']:
            line = '\n Mustrain model: %9s'%(hapData[0])
            line += ' equatorial:'+'%12.1f'%(hapData[1][0])+' Refine? '+str(hapData[2][0])
            if hapData[0] == 'uniaxial':
                line += ' axial:'+'%12.1f'%(hapData[1][1])+' Refine? '+str(hapData[2][1])
            line +='\n\t LG mixing coeff.:%12.4f'%(hapData[1][2])+' Refine? '+str(hapData[2][2])
            pFile.write(line+'\n')
        else:
            pFile.write('\n Mustrain model: %s\n\t LG mixing coeff.:%12.4f Refine? %s\n'%
                (hapData[0],hapData[1][2],hapData[2][2]))
            Snames = G2spc.MustrainNames(SGData)
            ptlbls = ' names :'
            ptstr =  ' values:'
            varstr = ' refine:'
            for i,name in enumerate(Snames):
                ptlbls += '%12s' % (name)
                ptstr += '%12.1f' % (hapData[4][i])
                varstr += '%12s' % (str(hapData[5][i]))
            pFile.write(ptlbls+'\n')
            pFile.write(ptstr+'\n')
            pFile.write(varstr+'\n')

    def PrintHStrain(hapData,SGData):
        pFile.write('\n Hydrostatic/elastic strain:\n')
        Hsnames = G2spc.HStrainNames(SGData)
        ptlbls = ' names :'
        ptstr =  ' values:'
        varstr = ' refine:'
        for i,name in enumerate(Hsnames):
            ptlbls += '%12s' % (name)
            ptstr += '%12.4g' % (hapData[0][i])
            varstr += '%12s' % (str(hapData[1][i]))
        pFile.write(ptlbls+'\n')
        pFile.write(ptstr+'\n')
        pFile.write(varstr+'\n')

    def PrintSHPO(hapData):
        pFile.write('\n Spherical harmonics preferred orientation: Order: %d Refine? %s\n'%(hapData[4],hapData[2]))
        ptlbls = ' names :'
        ptstr =  ' values:'
        for item in hapData[5]:
            ptlbls += '%12s'%(item)
            ptstr += '%12.3f'%(hapData[5][item]) 
        pFile.write(ptlbls+'\n')
        pFile.write(ptstr+'\n')
    
    def PrintBabinet(hapData):
        pFile.write('\n Babinet form factor modification:\n')
        ptlbls = ' names :'
        ptstr =  ' values:'
        varstr = ' refine:'
        for name in ['BabA','BabU']:
            ptlbls += '%12s' % (name)
            ptstr += '%12.6f' % (hapData[name][0])
            varstr += '%12s' % (str(hapData[name][1]))
        pFile.write(ptlbls+'\n')
        pFile.write(ptstr+'\n')
        pFile.write(varstr+'\n')
        
    hapDict = {}
    hapVary = []
    controlDict = {}
    
    for phase in Phases:
        HistoPhase = Phases[phase]['Histograms']
        SGData = Phases[phase]['General']['SGData']
        cell = Phases[phase]['General']['Cell'][1:7]
        A = G2lat.cell2A(cell)
        if Phases[phase]['General'].get('Modulated',False):
            SSGData = Phases[phase]['General']['SSGData']
            Vec,x,maxH = Phases[phase]['General']['SuperVec']
        pId = Phases[phase]['pId']
        for histogram in Histograms:
            if histogram not in HistoPhase and phase in Histograms[histogram]['Reflection Lists']:
                #remove previously created reflection list if histogram is removed from phase
                #print("removing ",phase,"from",histogram)
                del Histograms[histogram]['Reflection Lists'][phase]
        histoList = list(HistoPhase.keys())
        histoList.sort()
        for histogram in histoList:
            try:
                Histogram = Histograms[histogram]
            except KeyError:                        
                #skip if histogram not included e.g. in a sequential refinement
                continue
            if not HistoPhase[histogram]['Use']:        #remove previously created  & now unused phase reflection list
                if phase in Histograms[histogram]['Reflection Lists']:
                    del Histograms[histogram]['Reflection Lists'][phase]
                continue
            hapData = HistoPhase[histogram]
            hId = Histogram['hId']
            if 'PWDR' in histogram:
                limits = Histogram['Limits'][1]
                inst = Histogram['Instrument Parameters'][0]    #TODO - grab table here if present
                if 'C' in inst['Type'][1]:
                    try:
                        wave = inst['Lam'][1]
                    except KeyError:
                        wave = inst['Lam1'][1]
                    dmin = wave/(2.0*sind(limits[1]/2.0))
                elif 'T' in inst['Type'][0]:
                    dmin = limits[0]/inst['difC'][1]
                else:
                    wave = inst['Lam'][1]
                    dmin = wave/(2.0*sind(limits[1]/2.0))
                pfx = str(pId)+':'+str(hId)+':'
                if Phases[phase]['General']['doPawley']:
                    hapDict[pfx+'LeBail'] = False           #Pawley supercedes LeBail
                    hapDict[pfx+'newLeBail'] = True
                    Tmin = G2lat.Dsp2pos(inst,dmin)
                    if 'T' in inst['Type'][1]:
                        limits[0] = max(limits[0],Tmin)
                    else:
                        limits[1] = min(limits[1],Tmin)
                else:
                    hapDict[pfx+'LeBail'] = hapData.get('LeBail',False)
                    hapDict[pfx+'newLeBail'] = hapData.get('newLeBail',True)
                if Phases[phase]['General']['Type'] == 'magnetic':
                    dmin = max(dmin,Phases[phase]['General'].get('MagDmin',0.))
                for item in ['Scale','Extinction']:
                    hapDict[pfx+item] = hapData[item][0]
                    if hapData[item][1] and not hapDict[pfx+'LeBail']:
                        hapVary.append(pfx+item)
                names = G2spc.HStrainNames(SGData)
                HSvals = []
                for i,name in enumerate(names):
                    hapDict[pfx+name] = hapData['HStrain'][0][i]
                    HSvals.append(hapDict[pfx+name])
                    if hapData['HStrain'][1][i]:
                        hapVary.append(pfx+name)
                if 'Layer Disp' in hapData:
                    hapDict[pfx+'LayerDisp'] = hapData['Layer Disp'][0]
                    if hapData['Layer Disp'][1]:
                        hapVary.append(pfx+'LayerDisp')
                else:
                    hapDict[pfx+'LayerDisp'] = 0.0
                controlDict[pfx+'poType'] = hapData['Pref.Ori.'][0]
                if hapData['Pref.Ori.'][0] == 'MD':
                    hapDict[pfx+'MD'] = hapData['Pref.Ori.'][1]
                    controlDict[pfx+'MDAxis'] = hapData['Pref.Ori.'][3]
                    if hapData['Pref.Ori.'][2] and not hapDict[pfx+'LeBail']:
                        hapVary.append(pfx+'MD')
                else:                           #'SH' spherical harmonics
                    controlDict[pfx+'SHord'] = hapData['Pref.Ori.'][4]
                    controlDict[pfx+'SHncof'] = len(hapData['Pref.Ori.'][5])
                    controlDict[pfx+'SHnames'] = G2lat.GenSHCoeff(SGData['SGLaue'],'0',controlDict[pfx+'SHord'],False)
                    controlDict[pfx+'SHhkl'] = []
                    try: #patch for old Pref.Ori. items
                        controlDict[pfx+'SHtoler'] = 0.1
                        if hapData['Pref.Ori.'][6][0] != '':
                            controlDict[pfx+'SHhkl'] = [eval(a.replace(' ',',')) for a in hapData['Pref.Ori.'][6]]
                        controlDict[pfx+'SHtoler'] = hapData['Pref.Ori.'][7]
                    except IndexError:
                        pass
                    for item in hapData['Pref.Ori.'][5]:
                        hapDict[pfx+item] = hapData['Pref.Ori.'][5][item]
                        if hapData['Pref.Ori.'][2] and not hapDict[pfx+'LeBail']:
                            hapVary.append(pfx+item)
                for item in ['Mustrain','Size']:
                    controlDict[pfx+item+'Type'] = hapData[item][0]
                    hapDict[pfx+item+';mx'] = hapData[item][1][2]
                    if hapData[item][2][2]:
                        hapVary.append(pfx+item+';mx')
                    if hapData[item][0] in ['isotropic','uniaxial']:
                        hapDict[pfx+item+';i'] = hapData[item][1][0]
                        if hapData[item][2][0]:
                            hapVary.append(pfx+item+';i')
                        if hapData[item][0] == 'uniaxial':
                            controlDict[pfx+item+'Axis'] = hapData[item][3]
                            hapDict[pfx+item+';a'] = hapData[item][1][1]
                            if hapData[item][2][1]:
                                hapVary.append(pfx+item+';a')
                    else:       #generalized for mustrain or ellipsoidal for size
                        Nterms = len(hapData[item][4])
                        if item == 'Mustrain':
                            names = G2spc.MustrainNames(SGData)
                            pwrs = []
                            for name in names:
                                h,k,l = name[1:]
                                pwrs.append([int(h),int(k),int(l)])
                            controlDict[pfx+'MuPwrs'] = pwrs
                        for i in range(Nterms):
                            sfx = ';'+str(i)
                            hapDict[pfx+item+sfx] = hapData[item][4][i]
                            if hapData[item][5][i]:
                                hapVary.append(pfx+item+sfx)
                if Phases[phase]['General']['Type'] != 'magnetic':
                    for bab in ['BabA','BabU']:
                        hapDict[pfx+bab] = hapData['Babinet'][bab][0]
                        if hapData['Babinet'][bab][1] and not hapDict[pfx+'LeBail']:
                            hapVary.append(pfx+bab)
                                
                if Print: 
                    pFile.write('\n Phase: %s in histogram: %s\n'%(phase,histogram))
                    pFile.write(135*'='+'\n')
                    if hapDict[pfx+'LeBail']:
                        pFile.write(' Perform LeBail extraction\n')                     
                    else:
                        pFile.write(' Phase fraction  : %10.4g Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1]))
                        pFile.write(' Extinction coeff: %10.4f Refine? %s\n'%(hapData['Extinction'][0],hapData['Extinction'][1]))
                        if hapData['Pref.Ori.'][0] == 'MD':
                            Ax = hapData['Pref.Ori.'][3]
                            pFile.write(' March-Dollase PO: %10.4f Refine? %s Axis: %d %d %d\n'%
                                (hapData['Pref.Ori.'][1],hapData['Pref.Ori.'][2],Ax[0],Ax[1],Ax[2]))
                        else: #'SH' for spherical harmonics
                            PrintSHPO(hapData['Pref.Ori.'])
                            pFile.write(' Penalty hkl list: %s tolerance: %.2f\n'%(controlDict[pfx+'SHhkl'],controlDict[pfx+'SHtoler']))
                    PrintSize(hapData['Size'])
                    PrintMuStrain(hapData['Mustrain'],SGData)
                    PrintHStrain(hapData['HStrain'],SGData)
                    if 'Layer Disp' in hapData:
                        pFile.write(' Layer Displacement: %10.3f Refine? %s\n'%(hapData['Layer Disp'][0],hapData['Layer Disp'][1]))
                    if Phases[phase]['General']['Type'] != 'magnetic':
                        if hapData['Babinet']['BabA'][0]:
                            PrintBabinet(hapData['Babinet'])
                if phase in Histogram['Reflection Lists'] and 'RefList' not in Histogram['Reflection Lists'][phase] and hapData.get('LeBail',False):
                    hapData['newLeBail'] = True
                if resetRefList and (not hapDict[pfx+'LeBail'] or (hapData.get('LeBail',False) and hapData['newLeBail'])):
                    if hapData.get('LeBail',True):         #stop regeneating reflections for LeBail
                        hapData['newLeBail'] = False
                    refList = []
#                    Uniq = []
#                    Phi = []
                    useExt = 'magnetic' in Phases[phase]['General']['Type'] and 'N' in inst['Type'][0]
                    if Phases[phase]['General'].get('Modulated',False):
                        ifSuper = True
                        HKLd = np.array(G2lat.GenSSHLaue(dmin,SGData,SSGData,Vec,maxH,A))
                        HKLd = G2mth.sortArray(HKLd,4,reverse=True)
                        for h,k,l,m,d in HKLd:
                            ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData)
                            mul *= 2      # for powder overlap of Friedel pairs
                            if m or not ext or useExt:
                                if 'C' in inst['Type'][0]:
                                    pos = G2lat.Dsp2pos(inst,d)
                                    if limits[0] < pos < limits[1]:
                                        refList.append([h,k,l,m,mul,d, pos,0.0,0.0,0.0,1., 0.0,0.0,1.0,1.0,1.0])
                                        #... sig,gam,fotsq,fctsq, phase,icorr,prfo,abs,ext
#                                        Uniq.append(uniq)
#                                        Phi.append(phi)
                                elif 'T' in inst['Type'][0]:
                                    pos = G2lat.Dsp2pos(inst,d)
                                    if limits[0] < pos < limits[1]:
                                        wave = inst['difC'][1]*d/(252.816*inst['fltPath'][0])
                                        refList.append([h,k,l,m,mul,d, pos,0.0,0.0,0.0,1., 0.0,0.0,0.0,0.0,wave, 1.0,1.0,1.0])
                                        # ... sig,gam,fotsq,fctsq, phase,icorr,alp,bet,wave, prfo,abs,ext
                                        #TODO - if tabulated put alp & bet in here
#                                        Uniq.append(uniq)
#                                        Phi.append(phi)
                                elif 'B' in inst['Type'][0]:
                                    pos = G2lat.Dsp2pos(inst,d)
                                    if limits[0] < pos < limits[1]:
                                        refList.append([h,k,l,m,mul,d, pos,0.0,0.0,0.0,1., 0.0,0.0,0.0,0.0, 1.0,1.0,1.0])
                                        # ... sig,gam,fotsq,fctsq, phase,icorr,alp,bet, prfo,abs,ext
                    else:
                        ifSuper = False
                        HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A))
                        HKLd = G2mth.sortArray(HKLd,3,reverse=True)
                        for h,k,l,d in HKLd:
                            ext,mul,uniq,phi = G2spc.GenHKLf([h,k,l],SGData)
                            if ext and 'N' in inst['Type'][0] and  'MagSpGrp' in SGData:
                                ext = G2spc.checkMagextc([h,k,l],SGData)
                            mul *= 2      # for powder overlap of Friedel pairs
                            if ext and not useExt:
                                continue
                            if 'C' in inst['Type'][0]:
                                pos = G2lat.Dsp2pos(inst,d)
                                if limits[0] < pos < limits[1]:
                                    refList.append([h,k,l,mul,d, pos,0.0,0.0,0.0,1., 0.0,0.0,1.0,1.0,1.0])
                                    #... sig,gam,fotsq,fctsq, phase,icorr,prfo,abs,ext
#                                    Uniq.append(uniq)
#                                    Phi.append(phi)
                            elif 'T' in inst['Type'][0]:
                                pos = G2lat.Dsp2pos(inst,d)
                                if limits[0] < pos < limits[1]:
                                    wave = inst['difC'][1]*d/(252.816*inst['fltPath'][0])
                                    refList.append([h,k,l,mul,d, pos,0.0,0.0,0.0,1., 0.0,0.0,0.0,0.0,wave, 1.0,1.0,1.0])
                                    # ... sig,gam,fotsq,fctsq, phase,icorr,alp,bet,wave, prfo,abs,ext
#                                    Uniq.append(uniq)
#                                    Phi.append(phi)
                            elif 'B' in inst['Type'][0]:
                                pos = G2lat.Dsp2pos(inst,d)
                                if limits[0] < pos < limits[1]:
                                    refList.append([h,k,l,mul,d, pos,0.0,0.0,0.0,1., 0.0,0.0,0.0,0.0, 1.0,1.0,1.0])
                                    # ... sig,gam,fotsq,fctsq, phase,icorr,alp,bet, prfo,abs,ext
                    Histogram['Reflection Lists'][phase] = {'RefList':np.array(refList),'FF':{},'Type':inst['Type'][0],'Super':ifSuper}
            elif 'HKLF' in histogram:
                inst = Histogram['Instrument Parameters'][0]
                hId = Histogram['hId']
                hfx = ':%d:'%(hId)
                for item in inst:
                    if type(inst) is not list and item != 'Type': continue # skip over non-refined items (such as InstName)
                    hapDict[hfx+item] = inst[item][1]
                pfx = str(pId)+':'+str(hId)+':'
                hapDict[pfx+'Scale'] = hapData['Scale'][0]
                if hapData['Scale'][1]:
                    hapVary.append(pfx+'Scale')
                                
                extApprox,extType,extParms = hapData['Extinction']
                controlDict[pfx+'EType'] = extType
                controlDict[pfx+'EApprox'] = extApprox
                if 'C' in inst['Type'][0]:
                    controlDict[pfx+'Tbar'] = extParms['Tbar']
                    controlDict[pfx+'Cos2TM'] = extParms['Cos2TM']
                if 'Primary' in extType:
                    Ekey = ['Ep',]
                elif 'I & II' in extType:
                    Ekey = ['Eg','Es']
                elif 'Secondary Type II' == extType:
                    Ekey = ['Es',]
                elif 'Secondary Type I' == extType:
                    Ekey = ['Eg',]
                else:   #'None'
                    Ekey = []
                for eKey in Ekey:
                    hapDict[pfx+eKey] = extParms[eKey][0]
                    if extParms[eKey][1]:
                        hapVary.append(pfx+eKey)
                for bab in ['BabA','BabU']:
                    hapDict[pfx+bab] = hapData['Babinet'][bab][0]
                    if hapData['Babinet'][bab][1]:
                        hapVary.append(pfx+bab)
                Twins = hapData.get('Twins',[[np.array([[1,0,0],[0,1,0],[0,0,1]]),[1.0,False,0]],])
                if len(Twins) == 1:
                    hapDict[pfx+'Flack'] = hapData.get('Flack',[0.,False])[0]
                    if hapData.get('Flack',[0,False])[1]:
                        hapVary.append(pfx+'Flack')
                sumTwFr = 0.
                controlDict[pfx+'TwinLaw'] = []
                controlDict[pfx+'TwinInv'] = []
                NTL = 0            
                for it,twin in enumerate(Twins):
                    if 'bool' in str(type(twin[0])):
                        controlDict[pfx+'TwinInv'].append(twin[0])
                        controlDict[pfx+'TwinLaw'].append(np.zeros((3,3)))
                    else:
                        NTL += 1
                        controlDict[pfx+'TwinInv'].append(False)
                        controlDict[pfx+'TwinLaw'].append(twin[0])
                    if it:
                        hapDict[pfx+'TwinFr:'+str(it)] = twin[1]
                        sumTwFr += twin[1]
                    else:
                        hapDict[pfx+'TwinFr:0'] = twin[1][0]
                        controlDict[pfx+'TwinNMN'] = twin[1][1]
                    if Twins[0][1][1]:
                        hapVary.append(pfx+'TwinFr:'+str(it))
                controlDict[pfx+'NTL'] = NTL
                #need to make constraint on TwinFr
                controlDict[pfx+'TwinLaw'] = np.array(controlDict[pfx+'TwinLaw'])
                if len(Twins) > 1:    #force sum to unity
                    hapDict[pfx+'TwinFr:0'] = 1.-sumTwFr
                if Print: 
                    pFile.write('\n Phase: %s in histogram: %s\n'%(phase,histogram))
                    pFile.write(135*'='+'\n')
                    pFile.write(' Scale factor     : %10.4g Refine? %s\n'%(hapData['Scale'][0],hapData['Scale'][1]))
                    if extType != 'None':
                        pFile.write(' Extinction  Type: %15s approx: %10s\n'%(extType,extApprox))
                        text = ' Parameters       :'
                        for eKey in Ekey:
                            text += ' %4s : %10.3e Refine? '%(eKey,extParms[eKey][0])+str(extParms[eKey][1])
                        pFile.write(text+'\n')
                    if hapData['Babinet']['BabA'][0]:
                        PrintBabinet(hapData['Babinet'])
                    if not SGData['SGInv'] and len(Twins) == 1:
                        pFile.write(' Flack parameter: %10.3f Refine? %s\n'%(hapData['Flack'][0],hapData['Flack'][1]))
                    if len(Twins) > 1:
                        for it,twin in enumerate(Twins):
                            if 'bool' in str(type(twin[0])):
                                pFile.write(' Nonmerohedral twin fr.: %5.3f Inv? %s Refine? %s\n'%
                                    (hapDict[pfx+'TwinFr:'+str(it)],str(controlDict[pfx+'TwinInv'][it]),str(Twins[0][1][1])))
                            else:
                                pFile.write(' Twin law: %s Twin fr.: %5.3f Refine? %s\n'%
                                    (str(twin[0]).replace('\n',','),hapDict[pfx+'TwinFr:'+str(it)],str(Twins[0][1][1])))
                        
                Histogram['Reflection Lists'] = phase       
                
    return hapVary,hapDict,controlDict
    
def SetHistogramPhaseData(parmDict,sigDict,Phases,Histograms,calcControls,Print=True,pFile=None):
    'needs a doc string'
    
    def PrintSizeAndSig(hapData,sizeSig):
        line = '\n Size model:     %9s'%(hapData[0])
        refine = False
        if hapData[0] in ['isotropic','uniaxial']:
            line += ' equatorial:%12.5f'%(hapData[1][0])
            if sizeSig[0][0]:
                line += ', sig:%8.4f'%(sizeSig[0][0])
                refine = True
            if hapData[0] == 'uniaxial':
                line += ' axial:%12.4f'%(hapData[1][1])
                if sizeSig[0][1]:
                    refine = True
                    line += ', sig:%8.4f'%(sizeSig[0][1])
            line += ' LG mix coeff.:%12.4f'%(hapData[1][2])
            if sizeSig[0][2]:
                refine = True
                line += ', sig:%8.4f'%(sizeSig[0][2])
            if refine:
                pFile.write(line+'\n')
        else:
            line += ' LG mix coeff.:%12.4f'%(hapData[1][2])
            if sizeSig[0][2]:
                refine = True
                line += ', sig:%8.4f'%(sizeSig[0][2])
            Snames = ['S11','S22','S33','S12','S13','S23']
            ptlbls = ' name  :'
            ptstr =  ' value :'
            sigstr = ' sig   :'
            for i,name in enumerate(Snames):
                ptlbls += '%12s' % (name)
                ptstr += '%12.6f' % (hapData[4][i])
                if sizeSig[1][i]:
                    refine = True
                    sigstr += '%12.6f' % (sizeSig[1][i])
                else:
                    sigstr += 12*' '
            if refine:
                pFile.write(line+'\n')
                pFile.write(ptlbls+'\n')
                pFile.write(ptstr+'\n')
                pFile.write(sigstr+'\n')
        
    def PrintMuStrainAndSig(hapData,mustrainSig,SGData):
        line = '\n Mustrain model: %9s\n'%(hapData[0])
        refine = False
        if hapData[0] in ['isotropic','uniaxial']:
            line += ' equatorial:%12.1f'%(hapData[1][0])
            if mustrainSig[0][0]:
                line += ', sig:%8.1f'%(mustrainSig[0][0])
                refine = True
            if hapData[0] == 'uniaxial':
                line += ' axial:%12.1f'%(hapData[1][1])
                if mustrainSig[0][1]:
                     line += ', sig:%8.1f'%(mustrainSig[0][1])
            line += ' LG mix coeff.:%12.4f'%(hapData[1][2])
            if mustrainSig[0][2]:
                refine = True
                line += ', sig:%8.3f'%(mustrainSig[0][2])
            if refine:
                pFile.write(line+'\n')
        else:
            line += ' LG mix coeff.:%12.4f'%(hapData[1][2])
            if mustrainSig[0][2]:
                refine = True
                line += ', sig:%8.3f'%(mustrainSig[0][2])
            Snames = G2spc.MustrainNames(SGData)
            ptlbls = ' name  :'
            ptstr =  ' value :'
            sigstr = ' sig   :'
            for i,name in enumerate(Snames):
                ptlbls += '%12s' % (name)
                ptstr += '%12.1f' % (hapData[4][i])
                if mustrainSig[1][i]:
                    refine = True
                    sigstr += '%12.1f' % (mustrainSig[1][i])
                else:
                    sigstr += 12*' '
            if refine:
                pFile.write(line+'\n')
                pFile.write(ptlbls+'\n')
                pFile.write(ptstr+'\n')
                pFile.write(sigstr+'\n')
            
    def PrintHStrainAndSig(hapData,strainSig,SGData):
        Hsnames = G2spc.HStrainNames(SGData)
        ptlbls = ' name  :'
        ptstr =  ' value :'
        sigstr = ' sig   :'
        refine = False
        for i,name in enumerate(Hsnames):
            ptlbls += '%12s' % (name)
            ptstr += '%12.4g' % (hapData[0][i])
            if name in strainSig:
                refine = True
                sigstr += '%12.4g' % (strainSig[name])
            else:
                sigstr += 12*' '
        if refine:
            pFile.write('\n Hydrostatic/elastic strain:\n')
            pFile.write(ptlbls+'\n')
            pFile.write(ptstr+'\n')
            pFile.write(sigstr+'\n')
        
    def PrintSHPOAndSig(pfx,hapData,POsig):
        Tindx = 1.0
        Tvar = 0.0
        pFile.write('\n Spherical harmonics preferred orientation: Order: %d\n'%hapData[4])
        ptlbls = ' names :'
        ptstr =  ' values:'
        sigstr = ' sig   :'
        for item in hapData[5]:
            ptlbls += '%12s'%(item)
            ptstr += '%12.3f'%(hapData[5][item])
            l = 2.0*eval(item.strip('C'))[0]+1
            Tindx += hapData[5][item]**2/l
            if pfx+item in POsig:
                Tvar += (2.*hapData[5][item]*POsig[pfx+item]/l)**2
                sigstr += '%12.3f'%(POsig[pfx+item])
            else:
                sigstr += 12*' ' 
        pFile.write(ptlbls+'\n')
        pFile.write(ptstr+'\n')
        pFile.write(sigstr+'\n')
        pFile.write('\n Texture index J = %.3f(%d)\n'%(Tindx,int(1000*np.sqrt(Tvar))))
        
    def PrintExtAndSig(pfx,hapData,ScalExtSig):
        pFile.write('\n Single crystal extinction: Type: %s Approx: %s\n'%(hapData[0],hapData[1]))
        text = ''
        for item in hapData[2]:
            if pfx+item in ScalExtSig:
                text += '       %s: '%(item)
                text += '%12.2e'%(hapData[2][item][0])
                if pfx+item in ScalExtSig:
                    text += ' sig: %12.2e'%(ScalExtSig[pfx+item])
        pFile.write(text+'\n')    
        
    def PrintBabinetAndSig(pfx,hapData,BabSig):
        pFile.write('\n Babinet form factor modification:\n')
        ptlbls = ' names :'
        ptstr =  ' values:'
        sigstr = ' sig   :'
        for item in hapData:
            ptlbls += '%12s'%(item)
            ptstr += '%12.3f'%(hapData[item][0])
            if pfx+item in BabSig:
                sigstr += '%12.3f'%(BabSig[pfx+item])
            else:
                sigstr += 12*' ' 
        pFile.write(ptlbls+'\n')
        pFile.write(ptstr+'\n')
        pFile.write(sigstr+'\n')
        
    def PrintTwinsAndSig(pfx,twinData,TwinSig):
        pFile.write('\n Twin Law fractions :\n')
        ptlbls = ' names :'
        ptstr =  ' values:'
        sigstr = ' sig   :'
        for it,item in enumerate(twinData):
            ptlbls += '     twin #%d'%(it)
            if it:
                ptstr += '%12.3f'%(item[1])
            else:
                ptstr += '%12.3f'%(item[1][0])
            if pfx+'TwinFr:'+str(it) in TwinSig:
                sigstr += '%12.3f'%(TwinSig[pfx+'TwinFr:'+str(it)])
            else:
                sigstr += 12*' ' 
        pFile.write(ptlbls+'\n')
        pFile.write(ptstr+'\n')
        pFile.write(sigstr+'\n')
        
    
    PhFrExtPOSig = {}
    SizeMuStrSig = {}
    ScalExtSig = {}
    BabSig = {}
    TwinFrSig = {}
    wtFrSum = {}
    for phase in Phases:
        HistoPhase = Phases[phase]['Histograms']
        General = Phases[phase]['General']
        SGData = General['SGData']
        pId = Phases[phase]['pId']
        histoList = list(HistoPhase.keys())
        histoList.sort()
        for histogram in histoList:
            try:
                Histogram = Histograms[histogram]
            except KeyError:                        
                #skip if histogram not included e.g. in a sequential refinement
                continue
            if not Phases[phase]['Histograms'][histogram]['Use']:
                #skip if phase absent from this histogram
                continue
            hapData = HistoPhase[histogram]
            hId = Histogram['hId']
            pfx = str(pId)+':'+str(hId)+':'
            if hId not in wtFrSum:
                wtFrSum[hId] = 0.
            if 'PWDR' in histogram:
                for item in ['Scale','Extinction']:
                    hapData[item][0] = parmDict[pfx+item]
                    if pfx+item in sigDict and not parmDict[pfx+'LeBail']:
                        PhFrExtPOSig.update({pfx+item:sigDict[pfx+item],})
                wtFrSum[hId] += hapData['Scale'][0]*General['Mass']
                if hapData['Pref.Ori.'][0] == 'MD':
                    hapData['Pref.Ori.'][1] = parmDict[pfx+'MD']
                    if pfx+'MD' in sigDict and not parmDict[pfx+'LeBail']:
                        PhFrExtPOSig.update({pfx+'MD':sigDict[pfx+'MD'],})
                else:                           #'SH' spherical harmonics
                    for item in hapData['Pref.Ori.'][5]:
                        hapData['Pref.Ori.'][5][item] = parmDict[pfx+item]
                        if pfx+item in sigDict and not parmDict[pfx+'LeBail']:
                            PhFrExtPOSig.update({pfx+item:sigDict[pfx+item],})
                SizeMuStrSig.update({pfx+'Mustrain':[[0,0,0],[0 for i in range(len(hapData['Mustrain'][4]))]],
                    pfx+'Size':[[0,0,0],[0 for i in range(len(hapData['Size'][4]))]],
                    pfx+'HStrain':{}})                  
                for item in ['Mustrain','Size']:
                    hapData[item][1][2] = parmDict[pfx+item+';mx']
#                    hapData[item][1][2] = min(1.,max(0.,hapData[item][1][2]))
                    if pfx+item+';mx' in sigDict:
                        SizeMuStrSig[pfx+item][0][2] = sigDict[pfx+item+';mx']
                    if hapData[item][0] in ['isotropic','uniaxial']:                    
                        hapData[item][1][0] = parmDict[pfx+item+';i']
                        if item == 'Size':
                            hapData[item][1][0] = min(10.,max(0.001,hapData[item][1][0]))
                        if pfx+item+';i' in sigDict: 
                            SizeMuStrSig[pfx+item][0][0] = sigDict[pfx+item+';i']
                        if hapData[item][0] == 'uniaxial':
                            hapData[item][1][1] = parmDict[pfx+item+';a']
                            if item == 'Size':
                                hapData[item][1][1] = min(10.,max(0.001,hapData[item][1][1]))                        
                            if pfx+item+';a' in sigDict:
                                SizeMuStrSig[pfx+item][0][1] = sigDict[pfx+item+';a']
                    else:       #generalized for mustrain or ellipsoidal for size
                        Nterms = len(hapData[item][4])
                        for i in range(Nterms):
                            sfx = ';'+str(i)
                            hapData[item][4][i] = parmDict[pfx+item+sfx]
                            if pfx+item+sfx in sigDict:
                                SizeMuStrSig[pfx+item][1][i] = sigDict[pfx+item+sfx]
                names = G2spc.HStrainNames(SGData)
                for i,name in enumerate(names):
                    hapData['HStrain'][0][i] = parmDict[pfx+name]
                    if pfx+name in sigDict:
                        SizeMuStrSig[pfx+'HStrain'][name] = sigDict[pfx+name]
                if 'Layer Disp' in hapData:
                    hapData['Layer Disp'][0] = parmDict[pfx+'LayerDisp']
                    if pfx+'LayerDisp' in sigDict:
                        SizeMuStrSig[pfx+'LayerDisp'] = sigDict[pfx+'LayerDisp']
                if Phases[phase]['General']['Type'] != 'magnetic':
                    for name in ['BabA','BabU']:
                        hapData['Babinet'][name][0] = parmDict[pfx+name]
                        if pfx+name in sigDict and not parmDict[pfx+'LeBail']:
                            BabSig[pfx+name] = sigDict[pfx+name]                
                
            elif 'HKLF' in histogram:
                for item in ['Scale','Flack']:
                    if parmDict.get(pfx+item):
                        hapData[item][0] = parmDict[pfx+item]
                        if pfx+item in sigDict:
                            ScalExtSig[pfx+item] = sigDict[pfx+item]
                for item in ['Ep','Eg','Es']:
                    if parmDict.get(pfx+item):
                        hapData['Extinction'][2][item][0] = parmDict[pfx+item]
                        if pfx+item in sigDict:
                            ScalExtSig[pfx+item] = sigDict[pfx+item]
                for item in ['BabA','BabU']:
                    hapData['Babinet'][item][0] = parmDict[pfx+item]
                    if pfx+item in sigDict:
                        BabSig[pfx+item] = sigDict[pfx+item]
                if 'Twins' in hapData:
                    it = 1
                    sumTwFr = 0.
                    while True:
                        try:
                            hapData['Twins'][it][1] = parmDict[pfx+'TwinFr:'+str(it)]
                            if pfx+'TwinFr:'+str(it) in sigDict:
                                TwinFrSig[pfx+'TwinFr:'+str(it)] = sigDict[pfx+'TwinFr:'+str(it)]
                            if it:
                                sumTwFr += hapData['Twins'][it][1]
                            it += 1
                        except KeyError:
                            break
                    hapData['Twins'][0][1][0] = 1.-sumTwFr

    if Print:
        for phase in Phases:
            HistoPhase = Phases[phase]['Histograms']
            General = Phases[phase]['General']
            SGData = General['SGData']
            pId = Phases[phase]['pId']
            histoList = list(HistoPhase.keys())
            histoList.sort()
            for histogram in histoList:
                try:
                    Histogram = Histograms[histogram]
                except KeyError:                        
                    #skip if histogram not included e.g. in a sequential refinement
                    continue
                hapData = HistoPhase[histogram]
                hId = Histogram['hId']
                Histogram['Residuals'][str(pId)+'::Name'] = phase
                pfx = str(pId)+':'+str(hId)+':'
                hfx = ':%s:'%(hId)
                if pfx+'Nref' not in Histogram['Residuals']:    #skip not used phase in histogram
                    continue
                pFile.write('\n Phase: %s in histogram: %s\n'%(phase,histogram))
                pFile.write(135*'='+'\n')
                Inst = Histogram['Instrument Parameters'][0]
                if 'PWDR' in histogram:
                    pFile.write(' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections\n'%
                        (Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref']))
                    pFile.write(' Durbin-Watson statistic = %.3f\n'%(Histogram['Residuals']['Durbin-Watson']))
                    pFile.write(' Bragg intensity sum = %.3g\n'%(Histogram['Residuals'][pfx+'sumInt']))
                    
                    if parmDict[pfx+'LeBail']:
                        pFile.write(' Performed LeBail extraction for phase %s in histogram %s\n'%(phase,histogram))
                    else:
                        # if calcControls != None:    #skipped in seqRefine
                        #     if 'X'in Inst['Type'][0]:
                        #         PrintFprime(calcControls['FFtables'],hfx,pFile)
                        #     elif 'NC' in Inst['Type'][0]:
                        #         PrintBlength(calcControls['BLtables'],Inst['Lam'][1],pFile)
                        if pfx+'Scale' in PhFrExtPOSig:
                            wtFr = hapData['Scale'][0]*General['Mass']/wtFrSum[hId]
                            sigwtFr = PhFrExtPOSig[pfx+'Scale']*wtFr/hapData['Scale'][0]
                            pFile.write(' Phase fraction  : %10.5g, sig %10.5g Weight fraction  : %8.5f, sig %10.5f\n'%
                                (hapData['Scale'][0],PhFrExtPOSig[pfx+'Scale'],wtFr,sigwtFr))
                        if pfx+'Extinction' in PhFrExtPOSig:
                            pFile.write(' Extinction coeff: %10.4f, sig %10.4f\n'%(hapData['Extinction'][0],PhFrExtPOSig[pfx+'Extinction']))
                        if hapData['Pref.Ori.'][0] == 'MD':
                            if pfx+'MD' in PhFrExtPOSig:
                                pFile.write(' March-Dollase PO: %10.4f, sig %10.4f\n'%(hapData['Pref.Ori.'][1],PhFrExtPOSig[pfx+'MD']))
                        else:
                            PrintSHPOAndSig(pfx,hapData['Pref.Ori.'],PhFrExtPOSig)
                    PrintSizeAndSig(hapData['Size'],SizeMuStrSig[pfx+'Size'])
                    PrintMuStrainAndSig(hapData['Mustrain'],SizeMuStrSig[pfx+'Mustrain'],SGData)
                    PrintHStrainAndSig(hapData['HStrain'],SizeMuStrSig[pfx+'HStrain'],SGData)
                    if pfx+'LayerDisp' in SizeMuStrSig:
                        pFile.write(' Layer displacement : %10.3f, sig %10.3f\n'%(hapData['Layer Disp'][0],SizeMuStrSig[pfx+'LayerDisp']))            
                    if Phases[phase]['General']['Type'] != 'magnetic' and not parmDict[pfx+'LeBail']:
                        if len(BabSig):
                            PrintBabinetAndSig(pfx,hapData['Babinet'],BabSig)
                    
                elif 'HKLF' in histogram:
                    pFile.write(' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections (%d user rejected, %d sp.gp.extinct)\n'%
                        (Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'],
                        Histogram['Residuals'][pfx+'Nrej'],Histogram['Residuals'][pfx+'Next']))
                    if calcControls != None:    #skipped in seqRefine
                        if 'X'in Inst['Type'][0]:
                            PrintFprime(calcControls['FFtables'],hfx,pFile)
                        elif 'NC' in Inst['Type'][0]:
                            PrintBlength(calcControls['BLtables'],Inst['Lam'][1],pFile)
                    pFile.write(' HKLF histogram weight factor = %.3f\n'%(Histogram['wtFactor']))
                    if pfx+'Scale' in ScalExtSig:
                        pFile.write(' Scale factor : %10.4g, sig %10.4g\n'%(hapData['Scale'][0],ScalExtSig[pfx+'Scale']))
                    if hapData['Extinction'][0] != 'None':
                        PrintExtAndSig(pfx,hapData['Extinction'],ScalExtSig)
                    if len(BabSig):
                        PrintBabinetAndSig(pfx,hapData['Babinet'],BabSig)
                    if pfx+'Flack' in ScalExtSig:
                        pFile.write(' Flack parameter : %10.3f, sig %10.3f\n'%(hapData['Flack'][0],ScalExtSig[pfx+'Flack']))
                    if len(TwinFrSig):
                        PrintTwinsAndSig(pfx,hapData['Twins'],TwinFrSig)

################################################################################
##### Histogram data
################################################################################        
                    
def GetHistogramData(Histograms,Print=True,pFile=None):
    'needs a doc string'
    
    def GetBackgroundParms(hId,Background):
        Back = Background[0]
        DebyePeaks = Background[1]
        bakType,bakFlag = Back[:2]
        backVals = Back[3:]
        backNames = [':'+str(hId)+':Back;'+str(i) for i in range(len(backVals))]
        backDict = dict(zip(backNames,backVals))
        backVary = []
        if bakFlag:
            backVary = backNames
        backDict[':'+str(hId)+':nDebye'] = DebyePeaks['nDebye']
        backDict[':'+str(hId)+':nPeaks'] = DebyePeaks['nPeaks']
        debyeDict = {}
        debyeList = []
        for i in range(DebyePeaks['nDebye']):
            debyeNames = [':'+str(hId)+':DebyeA;'+str(i),':'+str(hId)+':DebyeR;'+str(i),':'+str(hId)+':DebyeU;'+str(i)]
            debyeDict.update(dict(zip(debyeNames,DebyePeaks['debyeTerms'][i][::2])))
            debyeList += zip(debyeNames,DebyePeaks['debyeTerms'][i][1::2])
        debyeVary = []
        for item in debyeList:
            if item[1]:
                debyeVary.append(item[0])
        backDict.update(debyeDict)
        backVary += debyeVary
        peakDict = {}
        peakList = []
        for i in range(DebyePeaks['nPeaks']):
            peakNames = [':'+str(hId)+':BkPkpos;'+str(i),':'+str(hId)+ \
                ':BkPkint;'+str(i),':'+str(hId)+':BkPksig;'+str(i),':'+str(hId)+':BkPkgam;'+str(i)]
            peakDict.update(dict(zip(peakNames,DebyePeaks['peaksList'][i][::2])))
            peakList += zip(peakNames,DebyePeaks['peaksList'][i][1::2])
        peakVary = []
        for item in peakList:
            if item[1]:
                peakVary.append(item[0])
        backDict.update(peakDict)
        backVary += peakVary
        if 'background PWDR' in Background[1]:
            backDict[':'+str(hId)+':Back File'] = Background[1]['background PWDR'][0]
            backDict[':'+str(hId)+':BF mult'] = Background[1]['background PWDR'][1]
            try:
                if Background[1]['background PWDR'][0] and Background[1]['background PWDR'][2]:
                    backVary.append(':'+str(hId)+':BF mult')
            except IndexError:  # old version without refine flag
                pass
        return bakType,backDict,backVary            
        
    def GetInstParms(hId,Inst):
        #patch
        if 'Z' not in Inst:
            Inst['Z'] = [0.0,0.0,False]
        dataType = Inst['Type'][0]
        instDict = {}
        insVary = []
        pfx = ':'+str(hId)+':'
        insKeys = list(Inst.keys())
        insKeys.sort()
        for item in insKeys:
            if item in 'Azimuth':
                continue
            insName = pfx+item
            instDict[insName] = Inst[item][1]
            if len(Inst[item]) > 2 and Inst[item][2]:
                insVary.append(insName)
        if 'C' in dataType:
            instDict[pfx+'SH/L'] = max(instDict[pfx+'SH/L'],0.0005)
        elif 'T' in dataType:   #trap zero alp, bet coeff.
            if not instDict[pfx+'alpha']:
                instDict[pfx+'alpha'] = 1.0
            if not instDict[pfx+'beta-0'] and not instDict[pfx+'beta-1']:
                instDict[pfx+'beta-1'] = 1.0
        elif 'B' in dataType:   #trap zero alp, bet coeff.
            if not instDict[pfx+'alpha-0'] and not instDict[pfx+'alpha-1']:
                instDict[pfx+'alpha-1'] = 1.0
            if not instDict[pfx+'beta-0'] and not instDict[pfx+'beta-1']:
                instDict[pfx+'beta-1'] = 1.0
        return dataType,instDict,insVary
        
    def GetSampleParms(hId,Sample):
        sampVary = []
        hfx = ':'+str(hId)+':'        
        sampDict = {hfx+'Gonio. radius':Sample['Gonio. radius'],hfx+'Omega':Sample['Omega'],
            hfx+'Chi':Sample['Chi'],hfx+'Phi':Sample['Phi'],hfx+'Azimuth':Sample['Azimuth']}
        for key in ('Temperature','Pressure','FreePrm1','FreePrm2','FreePrm3'):
            if key in Sample:
                sampDict[hfx+key] = Sample[key]
        Type = Sample['Type']
        if 'Bragg' in Type:             #Bragg-Brentano
            for item in ['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']:
                sampDict[hfx+item] = Sample[item][0]
                if Sample[item][1]:
                    sampVary.append(hfx+item)
        elif 'Debye' in Type:        #Debye-Scherrer
            for item in ['Scale','Absorption','DisplaceX','DisplaceY']:
                sampDict[hfx+item] = Sample[item][0]
                if Sample[item][1]:
                    sampVary.append(hfx+item)
        return Type,sampDict,sampVary
        
    def PrintBackground(Background):
        Back = Background[0]
        DebyePeaks = Background[1]
        pFile.write('\n Background function: %s Refine? %s\n'%(Back[0],Back[1]))
        line = ' Coefficients: '
        for i,back in enumerate(Back[3:]):
            line += '%10.3f'%(back)
            if i and not i%10:
                line += '\n'+15*' '
        pFile.write(line+'\n')
        if DebyePeaks['nDebye']:
            pFile.write('\n Debye diffuse scattering coefficients\n')
            parms = ['DebyeA','DebyeR','DebyeU']
            line = ' names :  '
            for parm in parms:
                line += '%8s refine?'%(parm)
            pFile.write(line+'\n')
            for j,term in enumerate(DebyePeaks['debyeTerms']):
                line = ' term'+'%2d'%(j)+':'
                for i in range(3):
                    line += '%10.3f %5s'%(term[2*i],bool(term[2*i+1]))                    
                pFile.write(line+'\n')
        if DebyePeaks['nPeaks']:
            pFile.write('\n Single peak coefficients\n')
            parms =    ['BkPkpos','BkPkint','BkPksig','BkPkgam']
            line = ' names :  '
            for parm in parms:
                line += '%8s refine?'%(parm)
            pFile.write(line+'\n')
            for j,term in enumerate(DebyePeaks['peaksList']):
                line = ' peak'+'%2d'%(j)+':'
                for i in range(4):
                    line += '%12.3f %5s'%(term[2*i],bool(term[2*i+1]))                    
                pFile.write(line+'\n')
        if 'background PWDR' in DebyePeaks:
            try:
                pFile.write(' Fixed background file: %s; mult: %.3f  Refine? %s\n'%(DebyePeaks['background PWDR'][0],
                    DebyePeaks['background PWDR'][1],DebyePeaks['background PWDR'][2]))
            except IndexError:  #old version without refine flag
                pass
        
    def PrintInstParms(Inst):
        pFile.write('\n Instrument Parameters:\n')
        insKeys = list(Inst.keys())
        insKeys.sort()
        iBeg = 0
        Ok = True
        while Ok:
            ptlbls = ' name  :'
            ptstr =  ' value :'
            varstr = ' refine:'
            iFin = min(iBeg+9,len(insKeys))
            for item in insKeys[iBeg:iFin]:
                if item not in ['Type','Source']:
                    ptlbls += '%12s' % (item)
                    ptstr += '%12.6f' % (Inst[item][1])
                    if item in ['Lam1','Lam2','Azimuth','fltPath','2-theta',]:
                        varstr += 12*' '
                    else:
                        varstr += '%12s' % (str(bool(Inst[item][2])))
            pFile.write(ptlbls+'\n')
            pFile.write(ptstr+'\n')
            pFile.write(varstr+'\n')
            iBeg = iFin
            if iBeg == len(insKeys):
                Ok = False
            else:
                pFile.write('\n')
        
    def PrintSampleParms(Sample):
        pFile.write('\n Sample Parameters:\n')
        pFile.write(' Goniometer omega = %.2f, chi = %.2f, phi = %.2f\n'%
            (Sample['Omega'],Sample['Chi'],Sample['Phi']))
        ptlbls = ' name  :'
        ptstr =  ' value :'
        varstr = ' refine:'
        if 'Bragg' in Sample['Type']:
            for item in ['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']:
                ptlbls += '%14s'%(item)
                ptstr += '%14.4f'%(Sample[item][0])
                varstr += '%14s'%(str(bool(Sample[item][1])))
            
        elif 'Debye' in Type:        #Debye-Scherrer
            for item in ['Scale','Absorption','DisplaceX','DisplaceY']:
                ptlbls += '%14s'%(item)
                ptstr += '%14.4f'%(Sample[item][0])
                varstr += '%14s'%(str(bool(Sample[item][1])))

        pFile.write(ptlbls+'\n')
        pFile.write(ptstr+'\n')
        pFile.write(varstr+'\n')
        
    histDict = {}
    histVary = []
    controlDict = {}
    histoList = list(Histograms.keys())
    histoList.sort()
    for histogram in histoList:
        if 'PWDR' in histogram:
            Histogram = Histograms[histogram]
            hId = Histogram['hId']
            pfx = ':'+str(hId)+':'
            controlDict[pfx+'wtFactor'] = Histogram['wtFactor']
            controlDict[pfx+'Limits'] = Histogram['Limits'][1]
            controlDict[pfx+'Exclude'] = Histogram['Limits'][2:]
            for excl in controlDict[pfx+'Exclude']:
                Histogram['Data'][0] = ma.masked_inside(Histogram['Data'][0],excl[0],excl[1])
            if controlDict[pfx+'Exclude']:
                ma.mask_rows(Histogram['Data'])
            Background = Histogram['Background']
            Type,bakDict,bakVary = GetBackgroundParms(hId,Background)
            controlDict[pfx+'bakType'] = Type
            histDict.update(bakDict)
            histVary += bakVary
            
            Inst = Histogram['Instrument Parameters']        #TODO ? ignores tabulated alp,bet & delt for TOF
            if 'T' in Type and len(Inst[1]):    #patch -  back-to-back exponential contribution to TOF line shape is removed
                G2fil.G2Print ('Warning: tabulated profile coefficients are ignored')
            Type,instDict,insVary = GetInstParms(hId,Inst[0])
            controlDict[pfx+'histType'] = Type
            if 'XC' in Type or 'XB' in Type:
                if pfx+'Lam1' in instDict:
                    controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam1']
                else:
                    controlDict[pfx+'keV'] = 12.397639/instDict[pfx+'Lam']            
            histDict.update(instDict)
            histVary += insVary
            
            Sample = Histogram['Sample Parameters']
            Type,sampDict,sampVary = GetSampleParms(hId,Sample)
            controlDict[pfx+'instType'] = Type
            histDict.update(sampDict)
            histVary += sampVary
            
    
            if Print: 
                pFile.write('\n Histogram: %s histogram Id: %d\n'%(histogram,hId))
                pFile.write(135*'='+'\n')
                Units = {'C':' deg','T':' msec','B':' deg'}
                units = Units[controlDict[pfx+'histType'][2]]
                Limits = controlDict[pfx+'Limits']
                pFile.write(' Instrument type: %s\n'%Sample['Type'])
                pFile.write(' Histogram limits: %8.2f%s to %8.2f%s\n'%(Limits[0],units,Limits[1],units))
                if len(controlDict[pfx+'Exclude']):
                    excls = controlDict[pfx+'Exclude']
                    for excl in excls:
                        pFile.write(' Excluded region:  %8.2f%s to %8.2f%s\n'%(excl[0],units,excl[1],units)) 
                PrintSampleParms(Sample)
                PrintInstParms(Inst[0])
                PrintBackground(Background)
        elif 'HKLF' in histogram:
            Histogram = Histograms[histogram]
            hId = Histogram['hId']
            pfx = ':'+str(hId)+':'
            controlDict[pfx+'wtFactor'] = Histogram['wtFactor']
            Inst = Histogram['Instrument Parameters'][0]
            controlDict[pfx+'histType'] = Inst['Type'][0]
            if 'X' in Inst['Type'][0]:
                histDict[pfx+'Lam'] = Inst['Lam'][1]
                controlDict[pfx+'keV'] = 12.397639/histDict[pfx+'Lam']
            elif 'NC' in Inst['Type'][0] or 'NB' in Inst['Type'][0]:                   
                histDict[pfx+'Lam'] = Inst['Lam'][1]
    return histVary,histDict,controlDict
    
def SetHistogramData(parmDict,sigDict,Histograms,calcControls,Print=True,pFile=None,seq=False):
    'Shows histogram data after a refinement'
    
    def SetBackgroundParms(pfx,Background,parmDict,sigDict):
        Back = Background[0]
        DebyePeaks = Background[1]
        lenBack = len(Back[3:])
        backSig = [0 for i in range(lenBack+3*DebyePeaks['nDebye']+4*DebyePeaks['nPeaks'])]
        for i in range(lenBack):
            Back[3+i] = parmDict[pfx+'Back;'+str(i)]
            if pfx+'Back;'+str(i) in sigDict:
                backSig[i] = sigDict[pfx+'Back;'+str(i)]
        if DebyePeaks['nDebye']:
            for i in range(DebyePeaks['nDebye']):
                names = [pfx+'DebyeA;'+str(i),pfx+'DebyeR;'+str(i),pfx+'DebyeU;'+str(i)]
                for j,name in enumerate(names):
                    DebyePeaks['debyeTerms'][i][2*j] = parmDict[name]
                    if name in sigDict:
                        backSig[lenBack+3*i+j] = sigDict[name]            
        if DebyePeaks['nPeaks']:
            for i in range(DebyePeaks['nPeaks']):
                names = [pfx+'BkPkpos;'+str(i),pfx+'BkPkint;'+str(i),
                    pfx+'BkPksig;'+str(i),pfx+'BkPkgam;'+str(i)]
                for j,name in enumerate(names):
                    DebyePeaks['peaksList'][i][2*j] = parmDict[name]
                    if name in sigDict:
                        backSig[lenBack+3*DebyePeaks['nDebye']+4*i+j] = sigDict[name]
        if pfx+'BF mult' in sigDict:
            DebyePeaks['background PWDR'][1] = parmDict[pfx+'BF mult']
            backSig.append(sigDict[pfx+'BF mult'])
                
        return backSig
        
    def SetInstParms(pfx,Inst,parmDict,sigDict):
        instSig = {}
        insKeys = list(Inst.keys())
        insKeys.sort()
        for item in insKeys:
            insName = pfx+item
            Inst[item][1] = parmDict[insName]
            if insName in sigDict:
                instSig[item] = sigDict[insName]
            else:
                instSig[item] = 0
        return instSig
        
    def SetSampleParms(pfx,Sample,parmDict,sigDict):
        if 'Bragg' in Sample['Type']:             #Bragg-Brentano
            sampSig = [0 for i in range(5)]
            for i,item in enumerate(['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']):
                Sample[item][0] = parmDict[pfx+item]
                if pfx+item in sigDict:
                    sampSig[i] = sigDict[pfx+item]
        elif 'Debye' in Sample['Type']:        #Debye-Scherrer
            sampSig = [0 for i in range(4)]
            for i,item in enumerate(['Scale','Absorption','DisplaceX','DisplaceY']):
                Sample[item][0] = parmDict[pfx+item]
                if pfx+item in sigDict:
                    sampSig[i] = sigDict[pfx+item]
        return sampSig
        
    def PrintBackgroundSig(Background,backSig):
        Back = Background[0]
        DebyePeaks = Background[1]
        valstr = ' value : '
        sigstr = ' sig   : '
        refine = False
        for i,back in enumerate(Back[3:]):
            valstr += '%10.4g'%(back)
            if Back[1]:
                refine = True
                sigstr += '%10.4g'%(backSig[i])
            else:
                sigstr += 10*' '
        if refine:
            pFile.write('\n Background function: %s\n'%Back[0])
            pFile.write(valstr+'\n')
            pFile.write(sigstr+'\n')
        if DebyePeaks['nDebye']:
            ifAny = False
            ptfmt = "%12.3f"
            names =  ' names :'
            ptstr =  ' values:'
            sigstr = ' esds  :'
            for item in sigDict:
                if 'Debye' in item:
                    ifAny = True
                    names += '%12s'%(item)
                    ptstr += ptfmt%(parmDict[item])
                    sigstr += ptfmt%(sigDict[item])
            if ifAny:
                pFile.write('\n Debye diffuse scattering coefficients\n')
                pFile.write(names+'\n')
                pFile.write(ptstr+'\n')
                pFile.write(sigstr+'\n')
        if DebyePeaks['nPeaks']:
            pFile.write('\n Single peak coefficients:\n')
            parms =    ['BkPkpos','BkPkint','BkPksig','BkPkgam']
            line = ' peak no. '
            for parm in parms:
                line += '%14s%12s'%(parm.center(14),'esd'.center(12))
            pFile.write(line+'\n')
            for ip in range(DebyePeaks['nPeaks']):
                ptstr = ' %4d '%(ip)
                for parm in parms:
                    fmt = '%14.3f'
                    efmt = '%12.3f'
                    if parm == 'BkPkpos':
                        fmt = '%14.4f'
                        efmt = '%12.4f'
                    name = pfx+parm+';%d'%(ip)
                    ptstr += fmt%(parmDict[name])
                    if name in sigDict:
                        ptstr += efmt%(sigDict[name])
                    else:
                        ptstr += 12*' '
                pFile.write(ptstr+'\n')
        if 'background PWDR' in DebyePeaks and DebyePeaks['background PWDR'][2]:
            pFile.write(' Fixed background scale: %.3f(%d)\n'%(DebyePeaks['background PWDR'][1],int(1000*backSig[-1])))
        sumBk = np.array(Histogram['sumBk'])
        pFile.write(' Background sums: empirical %.3g, Debye %.3g, peaks %.3g, Total %.3g\n'%
            (sumBk[0],sumBk[1],sumBk[2],np.sum(sumBk)))
        
    def PrintInstParmsSig(Inst,instSig):
        refine = False
        insKeys = list(instSig.keys())
        insKeys.sort()
        iBeg = 0
        Ok = True
        while Ok:
            ptlbls = ' names :'
            ptstr =  ' value :'
            sigstr = ' sig   :'
            iFin = min(iBeg+9,len(insKeys))
            for name in insKeys[iBeg:iFin]:
                if name not in  ['Type','Lam1','Lam2','Azimuth','Source','fltPath']:
                    ptlbls += '%12s' % (name)
                    ptstr += '%12.6f' % (Inst[name][1])
                    if instSig[name]:
                        refine = True
                        sigstr += '%12.6f' % (instSig[name])
                    else:
                        sigstr += 12*' '
            if refine:
                pFile.write('\n Instrument Parameters:\n')
                pFile.write(ptlbls+'\n')
                pFile.write(ptstr+'\n')
                pFile.write(sigstr+'\n')
            iBeg = iFin
            if iBeg == len(insKeys):
                Ok = False
        
    def PrintSampleParmsSig(Sample,sampleSig):
        ptlbls = ' names :'
        ptstr =  ' values:'
        sigstr = ' sig   :'
        refine = False
        if 'Bragg' in Sample['Type']:
            for i,item in enumerate(['Scale','Shift','Transparency','SurfRoughA','SurfRoughB']):
                ptlbls += '%14s'%(item)
                ptstr += '%14.4f'%(Sample[item][0])
                if sampleSig[i]:
                    refine = True
                    sigstr += '%14.4f'%(sampleSig[i])
                else:
                    sigstr += 14*' '
            
        elif 'Debye' in Sample['Type']:        #Debye-Scherrer
            for i,item in enumerate(['Scale','Absorption','DisplaceX','DisplaceY']):
                ptlbls += '%14s'%(item)
                ptstr += '%14.4f'%(Sample[item][0])
                if sampleSig[i]:
                    refine = True
                    sigstr += '%14.4f'%(sampleSig[i])
                else:
                    sigstr += 14*' '

        if refine:
            pFile.write('\n Sample Parameters:\n')
            pFile.write(ptlbls+'\n')
            pFile.write(ptstr+'\n')
            pFile.write(sigstr+'\n')
        
    histoList = list(Histograms.keys())
    histoList.sort()
    for histogram in histoList:
        if 'PWDR' in histogram:
            Histogram = Histograms[histogram]
            hId = Histogram['hId']
            pfx = ':'+str(hId)+':'
            Background = Histogram['Background']
            backSig = SetBackgroundParms(pfx,Background,parmDict,sigDict)
            
            Inst = Histogram['Instrument Parameters'][0]
            instSig = SetInstParms(pfx,Inst,parmDict,sigDict)
        
            Sample = Histogram['Sample Parameters']
            sampSig = SetSampleParms(pfx,Sample,parmDict,sigDict)

            if Print and not seq:
                pFile.write('\n Histogram: %s histogram Id: %d\n'%(histogram,hId))
                pFile.write(135*'='+'\n')
            if Print:
                pFile.write(' PWDR histogram weight factor = '+'%.3f\n'%(Histogram['wtFactor']))
                pFile.write(' Final refinement wR = %.2f%% on %d observations in this histogram\n'%
                (Histogram['Residuals']['wR'],Histogram['Residuals']['Nobs']))
                pFile.write(' Other residuals: R = %.2f%%, R-bkg = %.2f%%, wR-bkg = %.2f%% wRmin = %.2f%%\n'%
                (Histogram['Residuals']['R'],Histogram['Residuals']['Rb'],Histogram['Residuals']['wR'],Histogram['Residuals']['wRmin']))
                pFile.write(' Instrument type: %s\n'%Sample['Type'])
                if calcControls != None:    #skipped in seqRefine
                    if 'X' in Inst['Type'][0]:
                        PrintFprime(calcControls['FFtables'],pfx,pFile)
                    elif 'NC' in Inst['Type'][0]:
                        PrintBlength(calcControls['BLtables'],Inst['Lam'][1],pFile)
                PrintSampleParmsSig(Sample,sampSig)
                PrintInstParmsSig(Inst,instSig)
                PrintBackgroundSig(Background,backSig)
                
def WriteRBObjPOAndSig(pfx,rbfx,rbsx,parmDict,sigDict):
    '''Cribbed version of PrintRBObjPOAndSig but returns lists of strings. 
    Moved so it can be used in ExportCIF
    '''
    namstr = '  names :'
    valstr = '  values:'
    sigstr = '  esds  :'
    for i,px in enumerate(['Px:','Py:','Pz:']):
        name = pfx+rbfx+px+rbsx
        namstr += '%12s'%('Pos '+px[1])
        valstr += '%12.5f'%(parmDict[name])
        if name in sigDict:
            sigstr += '%12.5f'%(sigDict[name])
        else:
            sigstr += 12*' '
    for i,po in enumerate(['Oa:','Oi:','Oj:','Ok:']):
        name = pfx+rbfx+po+rbsx
        namstr += '%12s'%('Ori '+po[1])
        valstr += '%12.5f'%(parmDict[name])
        if name in sigDict:
            sigstr += '%12.5f'%(sigDict[name])
        else:
            sigstr += 12*' '
    name = pfx+rbfx+'f:'+rbsx
    namstr += '%12s'%('Frac')
    valstr += '%12.5f'%(parmDict[name])
    if name in sigDict:
        sigstr += '%12.5f'%(sigDict[name])
    else:
        sigstr += 12*' '
    return (namstr,valstr,sigstr)

def WriteRBObjTLSAndSig(pfx,rbfx,rbsx,TLS,parmDict,sigDict):
    '''Cribbed version of PrintRBObjTLSAndSig but returns lists of strings. 
    Moved so it can be used in ExportCIF
    '''
    out = []
    namstr = '  names :'
    valstr = '  values:'
    sigstr = '  esds  :'
    if 'N' not in TLS:
        out.append(' Thermal motion:\n')
    if 'T' in TLS:
        for i,pt in enumerate(['T11:','T22:','T33:','T12:','T13:','T23:']):
            name = pfx+rbfx+pt+rbsx
            namstr += '%12s'%(pt[:3])
            valstr += '%12.5f'%(parmDict[name])
            if name in sigDict:
                sigstr += '%12.5f'%(sigDict[name])
            else:
                sigstr += 12*' '
        out.append(namstr+'\n')
        out.append(valstr+'\n')
        out.append(sigstr+'\n')
    if 'L' in TLS:
        namstr = '  names :'
        valstr = '  values:'
        sigstr = '  esds  :'
        for i,pt in enumerate(['L11:','L22:','L33:','L12:','L13:','L23:']):
            name = pfx+rbfx+pt+rbsx
            namstr += '%12s'%(pt[:3])
            valstr += '%12.3f'%(parmDict[name])
            if name in sigDict:
                sigstr += '%12.3f'%(sigDict[name])
            else:
                sigstr += 12*' '
        out.append(namstr+'\n')
        out.append(valstr+'\n')
        out.append(sigstr+'\n')
    if 'S' in TLS:
        namstr = '  names :'
        valstr = '  values:'
        sigstr = '  esds  :'
        for i,pt in enumerate(['S12:','S13:','S21:','S23:','S31:','S32:','SAA:','SBB:']):
            name = pfx+rbfx+pt+rbsx
            namstr += '%12s'%(pt[:3])
            valstr += '%12.4f'%(parmDict[name])
            if name in sigDict:
                sigstr += '%12.4f'%(sigDict[name])
            else:
                sigstr += 12*' '
        out.append(namstr+'\n')
        out.append(valstr+'\n')
        out.append(sigstr+'\n')
    if 'U' in TLS:
        name = pfx+rbfx+'U:'+rbsx
        namstr = '  names :'+'%12s'%('Uiso')
        valstr = '  values:'+'%12.5f'%(parmDict[name])
        if name in sigDict:
            sigstr = '  esds  :'+'%12.5f'%(sigDict[name])
        else:
            sigstr = '  esds  :'+12*' '
        out.append(namstr+'\n')
        out.append(valstr+'\n')
        out.append(sigstr+'\n')
    return out

def WriteRBObjTorAndSig(pfx,rbsx,parmDict,sigDict,nTors):
    '''Cribbed version of PrintRBObjTorAndSig but returns lists of strings. 
    Moved so it can be used in ExportCIF
    '''
    out = []
    namstr = '  names :'
    valstr = '  values:'
    sigstr = '  esds  :'
    out.append(' Torsions:\n')
    for it in range(nTors):
        name = pfx+'RBRTr;'+str(it)+':'+rbsx
        namstr += '%12s'%('Tor'+str(it))
        valstr += '%12.4f'%(parmDict[name])
        if name in sigDict:
            sigstr += '%12.4f'%(sigDict[name])
    out.append(namstr+'\n')
    out.append(valstr+'\n')
    out.append(sigstr+'\n')
    return out

def WriteResRBModel(RBModel):
    '''Write description of a residue rigid body. Code shifted from 
    PrintResRBModel to make usable from G2export_CIF
    '''
    out = []
    atNames = RBModel['atNames']
    rbRef = RBModel['rbRef']
    rbSeq = RBModel['rbSeq']
    out.append('    At name       x          y          z\n')
    for name,xyz in zip(atNames,RBModel['rbXYZ']):
        out.append('  %8s %10.4f %10.4f %10.4f\n'%(name,xyz[0],xyz[1],xyz[2]))
    out.append('  Orientation defined by: %s -> %s & %s -> %s\n'%
        (atNames[rbRef[0]],atNames[rbRef[1]],atNames[rbRef[0]],atNames[rbRef[2]]))
    if rbSeq:
        for i,rbseq in enumerate(rbSeq):
#                nameLst = [atNames[i] for i in rbseq[3]]
            out.append('  Torsion sequence %d Bond: %s - %s riding: %s\n'%
                    (i,atNames[rbseq[0]],atNames[rbseq[1]],str([atNames[i] for i in rbseq[3]])))
    return out

def WriteVecRBModel(RBModel,sigDict={},irb=None):
    '''Write description of a vector rigid body. Code shifted from 
    PrintVecRBModel to make usable from G2export_CIF
    '''
    out = []
    rbRef = RBModel['rbRef']
    atTypes = RBModel['rbTypes']
    for i in range(len(RBModel['VectMag'])):
        if sigDict and irb is not None:
            name = '::RBV;'+str(i)+':'+str(irb)
            s = G2mth.ValEsd(RBModel['VectMag'][i],sigDict.get(name,-.0001))
            out.append('Vector no.: %d Magnitude: %s\n'%(i,s))
        else:
            out.append('Vector no.: %d Magnitude: %8.4f Refine? %s\n'%
                           (i,RBModel['VectMag'][i],RBModel['VectRef'][i]))
        out.append('  No. Type     vx         vy         vz\n')
        for j,[name,xyz] in enumerate(zip(atTypes,RBModel['rbVect'][i])):
            out.append('  %d   %2s %10.4f %10.4f %10.4f\n'%(j,name,xyz[0],xyz[1],xyz[2]))
    out.append('  No. Type      x          y          z\n')
    for i,[name,xyz] in enumerate(zip(atTypes,RBModel['rbXYZ'])):
        out.append('  %d   %2s %10.4f %10.4f %10.4f\n'%(i,name,xyz[0],xyz[1],xyz[2]))
    return out