Changeset 570


Ignore:
Timestamp:
Apr 24, 2012 12:19:19 PM (10 years ago)
Author:
toby
Message:

Add checks on constraints: if problems display error window when displayed, added/edited & on Refine; handle GPX w/o doPawley flag

Location:
trunk
Files:
4 edited

Legend:

Unmodified
Added
Removed

  • trunk/GSASII.py

    r569 r570  
    304304                primaryReaders.append(reader)
    305305        if len(secondaryReaders) + len(primaryReaders) == 0:
    306             self.ErrorDialog('No matching format for file '+file,'No Format')
     306            self.ErrorDialog('No Format','No matching format for file '+file)
    307307            return
    308308       
    … …  
    321321                    import traceback
    322322                    print traceback.format_exc()
    323                     self.ErrorDialog('Error reading file '+file
    324                         +' with format '+ rd.formatName,'Read Error')
     323                    self.ErrorDialog('Read Error',
     324                                     'Error reading file '+file
     325                                     +' with format '+ rd.formatName)
    325326                    continue
    326327                if not flag: continue
    … …  
    348349            import traceback
    349350            print traceback.format_exc()
    350             self.ErrorDialog('Error on open of file '+file,'Open Error')
     351            self.ErrorDialog('Open Error',
     352                             'Error on open of file '+file)
    351353        finally:
    352354            if fp: fp.close()
    … …  
    16361638    def OnRefine(self,event):
    16371639        self.OnFileSave(event)
     1640        # check that constraints are OK here
     1641        errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
     1642        if errmsg:
     1643            print('Error in constraints:\n'+errmsg+
     1644                  '\nRefinement not possible')
     1645            self.ErrorDialog('Constraint Error',
     1646                             'Error in constraints:\n'+errmsg+
     1647                             '\nRefinement not possible')
     1648            return
     1649        if warnmsg:
     1650            print('Conflict between refinment flag settings and constraints:\n'+
     1651                  warnmsg+'\nRefinement not possible')
     1652            self.ErrorDialog('Refinement Flag Error',
     1653                             'Conflict between refinment flag settings and constraints:\n'+
     1654                             warnmsg+
     1655                             '\nRefinement not possible')
     1656            return
    16381657        #works - but it'd be better if it could restore plots
    16391658        dlg = wx.ProgressDialog('Residual','Powder profile Rwp =',101.0,
    … …  
    16751694            self.PatternTree.SetItemPyData(Id,{})           
    16761695        self.OnFileSave(event)
     1696        # check that constraints are OK here
     1697        errmsg, warnmsg = G2str.CheckConstraints(self.GSASprojectfile)
     1698        if errmsg:
     1699            print('Error in constraints:\n'+errmsg+
     1700                  '\nRefinement not possible')
     1701            self.ErrorDialog('Constraint Error',
     1702                             'Error in constraints:\n'+errmsg+
     1703                             '\nRefinement not possible')
     1704            return
     1705        if warnmsg:
     1706            print('Conflict between refinment flag settings and constraints:\n'+
     1707                  warnmsg+'\nRefinement not possible')
     1708            self.ErrorDialog('Refinement Flag Error',
     1709                             'Conflict between refinment flag settings and constraints:\n'+
     1710                             warnmsg+'\nRefinement not possible')
     1711            return
    16771712        dlg = wx.ProgressDialog('Residual for histogram 0','Powder profile Rwp =',101.0,
    16781713            style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_CAN_ABORT)
    … …  
    17061741            dlg.Destroy()
    17071742       
    1708     def ErrorDialog(self,title,message):
    1709         dlg = wx.MessageDialog(self, message, title,  wx.OK)
     1743    def ErrorDialog(self,title,message,parent=None, wtype=wx.OK):
     1744        result = None
     1745        if parent is None:
     1746            dlg = wx.MessageDialog(self, message, title,  wtype)
     1747        else:
     1748            dlg = wx.MessageDialog(parent, message, title,  wtype)
     1749            dlg.CenterOnParent() # not working on Mac
    17101750        try:
    17111751            result = dlg.ShowModal()
    17121752        finally:
    17131753            dlg.Destroy()
     1754        return result
    17141755
    17151756class GSASIImain(wx.App):

  • trunk/GSASIIgrid.py

    r568 r570  
    2323import GSASIIphsGUI as G2phG
    2424import GSASIIstruct as G2str
    25 #import GSASIImapvars as G2mv
     25import GSASIImapvars as G2mv
    2626
    2727# globals we will use later
    … …  
    11441144                return [constr+[1.0,None,'c']]          #just one constraint - default sum to one
    11451145        return []
     1146
     1147    def CheckAddedConstraint(newcons):
     1148        '''Check a new constraint that has just been input.
     1149        If there is an error display a message and give the user a
     1150        choice to keep or discard the last entry (why keep? -- they
     1151        may want to delete something else or edit multipliers).
     1152        Since the varylist is not available, no warning messages
     1153        should be generated.
     1154        Returns True if constraint should be added
     1155        '''
     1156        allcons = []
     1157        for key in 'Hist','HAP','Phase':
     1158            allcons += data[key]
     1159        allcons += newcons
     1160        if not len(allcons): return True
     1161        G2mv.InitVars()   
     1162        constDictList,fixedList,ignored = G2str.ProcessConstraints(allcons)
     1163        errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
     1164        if errmsg:
     1165            res = G2frame.ErrorDialog('Constraint Error',
     1166                                'Error with newly added constraint:\n'+errmsg+
     1167                                '\n\nDiscard newly added constraint?',
     1168                                parent=G2frame.dataFrame,
     1169                                wtype=wx.YES_NO)
     1170            return res != wx.ID_YES
     1171        elif warnmsg:
     1172            print 'Unexpected contraint warning:\n',warnmsg
     1173        return True
     1174
     1175    def CheckChangedConstraint():
     1176        '''Check all constraints after an edit has been made.
     1177        If there is an error display a message and give the user a
     1178        choice to keep or discard the last edit.
     1179        Since the varylist is not available, no warning messages
     1180        should be generated.
     1181        Returns True if the edit should be retained
     1182        '''
     1183        allcons = []
     1184        for key in 'Hist','HAP','Phase':
     1185            allcons += data[key]
     1186        if not len(allcons): return True
     1187        G2mv.InitVars()   
     1188        constDictList,fixedList,ignored = G2str.ProcessConstraints(allcons)
     1189        errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
     1190        if errmsg:
     1191            res = G2frame.ErrorDialog('Constraint Error',
     1192                                'Error after editing constraint:\n'+errmsg+
     1193                                '\n\nDiscard last constraint edit?',
     1194                                parent=G2frame.dataFrame,
     1195                                wtype=wx.YES_NO)
     1196            return res != wx.ID_YES
     1197        elif warnmsg:
     1198            print 'Unexpected contraint warning:\n',warnmsg
     1199        return True
    11461200             
    11471201    def OnAddHold(event):
    … …  
    11611215            sel = dlg.GetSelection()
    11621216            FrstVarb = choice[2][sel]
    1163             data[choice[3]] += [[[0.0,FrstVarb],None,None,'h'],]
     1217            newcons = [[[0.0,FrstVarb],None,None,'h']]
     1218            if CheckAddedConstraint(newcons):
     1219                data[choice[3]] += newcons
    11641220        dlg.Destroy()
    11651221        choice[4]()
    … …  
    11791235            FrstVarb = choice[2][sel]
    11801236            moreVarb = FindEquivVarb(FrstVarb,choice[2])
    1181             constr = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'equivalence')
    1182             if len(constr) > 0:
    1183                 data[choice[3]] += constr
     1237            newcons = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'equivalence')
     1238            if len(newcons) > 0:
     1239                if CheckAddedConstraint(newcons):
     1240                    data[choice[3]] += newcons
    11841241        dlg.Destroy()
    11851242        choice[4]()
    … …  
    11991256            FrstVarb = choice[2][sel]
    12001257            moreVarb = FindEquivVarb(FrstVarb,choice[2])
    1201             constr = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'function')
    1202             if len(constr) > 0:
    1203                 data[choice[3]] += constr
     1258            newcons = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'function')
     1259            if len(newcons) > 0:
     1260                if CheckAddedConstraint(newcons):
     1261                    data[choice[3]] += newcons
    12041262        dlg.Destroy()
    12051263        choice[4]()
    … …  
    12191277            FrstVarb = choice[2][sel]
    12201278            moreVarb = FindEquivVarb(FrstVarb,choice[2])
    1221             constr = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'constraint')
    1222             if len(constr) > 0:
    1223                 data[choice[3]] += constr
     1279            newcons = SelectVarbs(page,FrstVarb,moreVarb,choice[1],'constraint')
     1280            if len(newcons) > 0:
     1281                if CheckAddedConstraint(newcons):
     1282                    data[choice[3]] += newcons
    12241283        dlg.Destroy()
    12251284        choice[4]()
    … …  
    13371396        try:
    13381397            if dlg.ShowModal() == wx.ID_OK:
     1398                prev = data[name][Id]
    13391399                result = dlg.GetData()
    13401400                if data[name][Id][-1] == 'c':
    … …  
    13431403                else:
    13441404                    data[name][Id][:-3] = result[:-1]
     1405                if not CheckChangedConstraint():
     1406                    data[name][Id] = prev
    13451407        except:
    13461408            import traceback
    … …  
    14501512
    14511513    G2frame.dataDisplay.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, OnPageChanged)
    1452    
    1453    
     1514    # validate all the constrants -- should not see any errors here normally
     1515    allcons = []
     1516    for key in 'Hist','HAP','Phase':
     1517        allcons += data[key]
     1518    if not len(allcons): return
     1519    G2mv.InitVars()   
     1520    constDictList,fixedList,ignored = G2str.ProcessConstraints(allcons)
     1521    errmsg, warnmsg = G2mv.CheckConstraints('',constDictList,fixedList)
     1522    if errmsg:
     1523        G2frame.ErrorDialog('Constraint Error',
     1524                            'Error in constraints:\n'+errmsg,
     1525                            parent=G2frame.dataFrame)
     1526                           
     1527    elif warnmsg:
     1528        print 'Unexpected contraint warning:\n',warnmsg
     1529
    14541530def UpdateRestraints(G2frame,data):
    14551531

  • trunk/GSASIImapvars.py

    r567 r570  
    5858parameters, there must exist N-C new parameters, where C is the number
    5959of contraint equations in the group. Routine GenerateConstraints takes
    60 the output from InputParse and GroupConstraints generates the
     60the output from GroupConstraints and generates the
    6161"missing" relationships and saves that information in the module's
    6262global variables. Each generated parameter is named sequentially using paramPrefix.
    … …  
    7676External Routines:
    7777   To define a set of constrained and unconstrained relations, one
    78      calls InputParse, GroupConstraints and GenerateConstraints. It
     78     calls InitVars, GroupConstraints and GenerateConstraints. It
    7979     is best to supply all relations/equations in one call to these
    8080     routines so that grouping is done correctly.
    … …  
    8888     (though StoreEquivalence('x',('y','z')) will run more
    8989     efficiently) but mixing independent and dependent variables is
    90      problematic. This may not work properly:
     90     problematic. This is not allowed:
    9191        StoreEquivalence('x',('y',))
    9292        StoreEquivalence('y',('z',))
     93   Use StoreEquivalence before calling GenerateConstraints or
     94      CheckConstraints
     95
     96   To check that input in internally consistent, use CheckConstraints
    9397
    9498   To show a summary of the parameter remapping, one calls
    … …  
    100104   To take values from the new independent parameters and constraints,
    101105      one calls Dict2Map. This will apply contraints.
     106
     107   Use Dict2Deriv to determine derivatives on independent parameters
     108      from those on dependent ones
     109     
     110   Use ComputeDepESD to compute uncertainties on dependent variables
    102111
    103112Global Variables:
    … …  
    159168    Input
    160169       constrDict: a list of dicts defining relationships/constraints
    161        (see InputParse)
     170       constrDict = [{<constr1>}, {<constr2>}, ...]
     171       where {<constr1>} is {'param1': mult1, 'param2': mult2,...}
    162172    Returns two lists of lists:
    163       a list of relationship list indices for each group and
     173      a list of relationship list indices for each group pointing to
     174        elements in constrDict and
    164175      a list containing the parameters used in each group
    165176      """
    … …  
    189200    return groups,ParmList
    190201
     202def CheckConstraints(varyList,constrDict,fixedList):
     203    '''Takes a list of relationship entries comprising a group of
     204    constraints and checks for inconsistencies such as conflicts in
     205    parameter/variable definitions and or inconsistently varied parameters.
     206    Input: see GenerateConstraints
     207    Output: returns two strings
     208      the first lists conflicts internal to the specified constraints
     209      the second lists conflicts where the varyList specifies some
     210        parameters in a constraint, but not all
     211      If there are no errors, both strings will be empty
     212    '''
     213    global dependentParmList,arrayList,invarrayList,indParmList,consNum
     214    errmsg = ''
     215    warnmsg = ''
     216    fixVlist = []
     217    # process fixed (held) variables
     218    for cdict in constrDict:
     219        if len(cdict) == 1:
     220            fixVlist.append(cdict.keys()[0])
     221   
     222    # process equivalences: make a list of dependent and independent vars
     223    #    and check for repeated uses (repetition of a parameter as an
     224    #    independent var is OK)
     225    indepVarList = []
     226    depVarList = []
     227    multdepVarList = []
     228    for varlist,mapvars,multarr,invmultarr in zip(
     229        dependentParmList,indParmList,arrayList,invarrayList):
     230        if multarr is None: # an equivalence
     231            zeromult = False
     232            for mv in mapvars:
     233                varied = 0
     234                notvaried = ''
     235                if mv in varyList:
     236                    varied += 1
     237                else:
     238                    if notvaried: notvaried += ', '
     239                    notvaried += mv
     240                if mv not in indepVarList: indepVarList.append(mv)
     241                for v,m in zip(varlist,invmultarr):
     242                    if m == 0: zeromult = True
     243                    if v in varyList:
     244                        varied += 1
     245                    else:
     246                        if notvaried: notvaried += ', '
     247                        notvaried += v
     248                    if v in depVarList:
     249                        multdepVarList.append(v)
     250                    else:
     251                        depVarList.append(v)
     252            if varied > 0 and varied != len(varlist)+1:
     253                warnmsg += "\nNot all variables refined in equivalence:\n\t"
     254                s = ""
     255                for v in varlist:
     256                    if s != "": s+= " & "
     257                    s += str(v)           
     258                warnmsg += str(mv) + " => " + s
     259                warnmsg += '\nNot refined: ' + notvaried + '\n'
     260            if zeromult:
     261                errmsg += "\nZero multiplier is invalid in equivalence:\n\t"
     262                s = ""
     263                for v in varlist:
     264                    if s != "": s+= " & "
     265                    s += str(v)           
     266                errmsg += str(mv) + " => " + s + '\n'
     267
     268    #print 'indepVarList',indepVarList
     269    #print 'depVarList',depVarList
     270    # check for errors:
     271    inboth = set(indepVarList).intersection(set(depVarList))
     272    if len(inboth) > 0:
     273        errmsg += "\nThe following parameters(s) are used as both dependent and independent variables in Equivalence relations:\n"
     274        s = ''
     275        for var in inboth:
     276            if s != "": s+= ", "
     277            s += str(v)
     278        errmsg += '\t'+ s + '\n'
     279    if len(multdepVarList) > 0:
     280        errmsg += "\nThe following parameters(s) are used in multiple Equivalence relations as dependent variables:\n"
     281        s = ''
     282        for var in multdepVarList:
     283            if s != "": s+= ", "
     284            s += str(v)           
     285        errmsg += '\t'+ s + '\n'
     286    equivVarList = list(set(indepVarList).union(set(depVarList)))
     287    #print 'equivVarList',equivVarList
     288    inboth = set(fixVlist).intersection(set(equivVarList))
     289    if len(inboth) > 0:
     290        errmsg += "\nThe following parameter(s) are used in both Equivalence and Fixed constraints:\n"
     291        s = ''
     292        for var in inboth:
     293            if s != "": s+= ", "
     294            s += str(v)
     295        errmsg += '\t'+ s + '\n'
     296
     297    groups,parmlist = GroupConstraints(constrDict)
     298    # scan through parameters in each relationship. Are all varied? If only some are
     299    # varied, create a warning message.
     300    for group,varlist in zip(groups,parmlist):
     301        if len(varlist) == 1: continue
     302        VaryFree = False
     303        for rel in group:
     304            varied = 0
     305            notvaried = ''
     306            for var in constrDict[rel]:
     307                if var in varyList:
     308                    varied += 1
     309                else:
     310                    if notvaried: notvaried += ', '
     311                    notvaried += var
     312                if var in fixVlist:
     313                    errmsg += '\nParameter '+var+" is Fixed and used in a constraint:\n\t"
     314                    errmsg += FormatConstraint(constrDict[rel],fixedList[rel])+"\n"
     315                if var in equivVarList:
     316                    errmsg += '\nParameter '+var+" is Equivalenced and used in a constraint:\n\t"
     317                    errmsg += FormatConstraint(constrDict[rel],fixedList[rel])+"\n"
     318            if varied > 0 and varied != len(constrDict[rel]):
     319                warnmsg += "\nNot all variables refined in constraint:\n\t"
     320                warnmsg += FormatConstraint(constrDict[rel],fixedList[rel])
     321                warnmsg += '\nNot refined: ' + notvaried + '\n'
     322    if errmsg or warnmsg: return errmsg,warnmsg
     323
     324    # now look for process each group and create the relations that are needed to form
     325    # non-singular square matrix
     326    for group,varlist in zip(groups,parmlist):
     327        if len(varlist) == 1: continue
     328        try:
     329            arr = MakeArray(constrDict, group, varlist)
     330        except:
     331            errmsg += "\nOver-constrained input. "
     332            errmsg += "There are more constraints" + str(len(group))
     333            errmsg += "\n\tthan variables" + str(len(varlist)) + "\n"
     334            for rel in group:
     335                errmsg += FormatConstraint(constrDict[rel],fixedList[rel])
     336                errmsg += "\n"
     337        try:
     338            constrArr = FillInMissingRelations(arr,len(group))
     339        except Exception,msg:
     340            if msg.message.startswith('VectorProduct'):
     341                errmsg += "\nSingular input. "
     342                errmsg += "This set of constraints is not linearly independent:\n\n"
     343            else:
     344                errmsg += "\nInconsistent input. "
     345                errmsg += "Cound not generate a set of non-singular constraints"
     346                errmsg += "\n\tfor this set of input:\n\n"
     347            for rel in group:
     348                errmsg += FormatConstraint(constrDict[rel],fixedList[rel])
     349                errmsg += "\n"
     350            #import traceback
     351            #print traceback.format_exc()
     352            continue
     353       
     354        mapvar = []
     355        group = group[:]
     356        # scan through all generated and input variables
     357        # Check again for inconsistent variable use
     358        # for new variables -- where varied and unvaried parameters get grouped
     359        # together. I don't think this can happen when not flagged before, but
     360        # it does not hurt to check again.
     361        for i in range(len(varlist)):
     362            varied = 0
     363            notvaried = ''
     364            if len(group) > 0:
     365                rel = group.pop(0)
     366                fixedval = fixedList[rel]
     367                for var in constrDict[rel]:
     368                    if var in varyList:
     369                        varied += 1
     370                    else:
     371                        if notvaried: notvaried += ', '
     372                        notvaried += var
     373            else:
     374                fixedval = None
     375            if fixedval is None:
     376                varname = paramPrefix + str(consNum)
     377                mapvar.append(varname)
     378                consNum += 1
     379                if VaryFree or varied > 0:
     380                    varyList.append(varname)
     381            else:
     382                mapvar.append(fixedval)
     383            if varied > 0 and notvaried != '':
     384                warnmsg += "\nNot all variables refined in generated constraint"
     385                warnmsg += '\nPlease report this unexpected error\n'
     386                for rel in group:
     387                    warnmsg += FormatConstraint(constrDict[rel],fixedList[rel])
     388                    warnmsg += "\n"
     389                warnmsg += '\n\tNot refined: ' + notvaried + '\n'
     390        try:
     391            np.linalg.inv(constrArr)
     392        except:
     393            errmsg += "\nSingular input. "
     394            errmsg += "The following constraints are not "
     395            errmsg += "linearly independent\n\tor do not "
     396            errmsg += "allow for generation of a non-singular set\n"
     397            errmsg += 'Please report this unexpected error\n'
     398            for rel in group:
     399                errmsg += FormatConstraint(constrDict[rel],fixedList[rel])
     400                errmsg += "\n"
     401    return errmsg,warnmsg
     402
    191403def GenerateConstraints(groups,parmlist,varyList,constrDict,fixedList):
    192404    '''Takes a list of relationship entries comprising a group of
    … …  
    194406    and stores them in global variables Also checks for internal
    195407    conflicts or inconsistencies in parameter/variable definitions.
     408    Input:
     409       groups,parmlist: see GroupConstraints
     410       varyList: a list of parameters that will be varied
     411       constrDict: a list of dicts defining relationships/constraints
     412         constrDict = [{<constr1>}, {<constr2>}, ...]
     413         where {<constr1>} is {'param1': mult1, 'param2': mult2,...}
     414       fixedList: a list of values for each constraint/variable in
     415          constrDict, value is either a float (contraint) or None (for
     416          a new variable).
    196417    '''
    197418    global dependentParmList,arrayList,invarrayList,indParmList,consNum
    … …  
    413634    return
    414635
    415 # def SetVaryFlags(varyList,fixedList):
    416 #     '''Adds independent variables to the varyList provided that all
    417 #     dependent variables are being varied.
    418 #     Ignores independent variables where no dependent variables are
    419 #     being varied.
    420 #     Returns a non-empty text message where some but not all dependent
    421 #     variables are being varied.
    422 #     '''
    423 #     global dependentParmList,arrayList,invarrayList,indParmList,fixedDict
    424 #     msg = ""
    425 #     for varlist,mapvars,multarr in zip(dependentParmList,indParmList,arrayList):
    426 #         for mv in mapvars:
    427 #             varied = []
    428 #             notvaried = []
    429 #             if mv in fixedDict: continue
    430 #             if multarr is None:
    431 #                 if mv in varyList:
    432 #                     varied.append(mv)
    433 #                 else:
    434 #                     notvaried.append(mv)
    435 #             for v in varlist:
    436 #                 if v in varyList:
    437 #                     varied.append(v)
    438 #                 else:
    439 #                     notvaried.append(v)
    440 #             if len(varied) > 0 and len(notvaried) > 0:
    441 #                 if msg != "": msg += "\n"
    442 #                 msg += "Error: inconsistent use of parameter " + mv
    443 #                 msg += "\n  varied: "
    444 #                 for v in varied: msg += v
    445 #                 msg += "\n  not varied: "
    446 #                 for v in notvaried: msg += v   
    447 #             #elif len(varied) > 0 and multarr is not None:
    448 #             #    varyList.append(mv)
    449 #     return msg
    450 
    451636def GetDependentVars():
    452637    '''Return a list of dependent variables: e.g. variables that are
    … …  
    460645def GetIndependentVars():
    461646    '''Return a list of independent variables: e.g. variables that are
    462     created by constrains of other variables'''
     647    created by constraints of other variables'''
    463648    independentVars = []
    464649    global indParmList,fixedDict
    … …  
    507692    returns a dictionary containing the esd values for dependent parameters
    508693    '''
    509     # I think this fails for equivalencies: the ESD for the master (independent variable)
    510     # needs to be adjusted.
    511694    sigmaDict = {}
    512695    for varlist,mapvars,invmultarr in zip(dependentParmList,indParmList,invarrayList):
    … …  
    529712def FormatConstraint(RelDict,RelVal):
    530713    '''Formats a Constraint or Function for use in a convenient way'''
     714    linelen = 45
    531715    s = [""]
    532716    for var,val in RelDict.items():
    533         if len(s[-1]) > 60: s.append(' ')
     717        if len(s[-1]) > linelen: s.append(' ')
    534718        m = val
    535719        if s[-1] != "" and m >= 0:
    … …  
    539723            m = abs(m)
    540724        s[-1] += '%.3f*%s '%(m,var)
    541     if len(s[-1]) > 60: s.append(' ')
     725    if len(s[-1]) > linelen: s.append(' ')
    542726    if RelVal is None:
    543727        s[-1] += ' = New variable'
    … …  
    8561040                '2::atomy:3', '2::atomz:3',
    8571041                '0:12:Scale', '0:11:Scale', '0:14:Scale', '0:13:Scale', '0:0:Scale']
     1042    varyList = ['0::A0', '0::AUiso:0', '0::Afrac:1', '0::Afrac:2', '0::Afrac:3', '0::Afrac:4', '0::dAx:5', '0::dAy:5', '0::dAz:5', '0::AUiso:5', ':0:Back:0', ':0:Back:1', ':0:Back:2', ':0:Back:3', ':0:Back:4', ':0:Back:5', ':0:Back:6', ':0:Back:7', ':0:Back:8', ':0:Back:9', ':0:Back:10', ':0:Back:11', ':0:U', ':0:V', ':0:W', ':0:X', ':0:Y', ':0:Scale', ':0:DisplaceX', ':0:DisplaceY']
     1043    constrDict = [
     1044        {'0::Afrac:4': 24.0, '0::Afrac:1': 16.0, '0::Afrac:3': 24.0, '0::Afrac:2': 16.0},
     1045        {'0::Afrac:1': 1.0, '0::Afrac:2': 1.0},
     1046        {'0::Afrac:4': 1.0, '0::Afrac:3': 1.0}]
     1047    fixedList = ['40.0', '1.0', '1.0']
     1048
     1049    errmsg, warnmsg = CheckConstraints(varylist,constrDict,fixedList)
     1050    if errmsg:
     1051        print "*** Error ********************"
     1052        print errmsg
     1053    if warnmsg:
     1054        print "*** Warning ********************"
     1055        print warnmsg
     1056    if errmsg or warnmsg:
     1057        sys.exit()
    8581058    groups,parmlist = GroupConstraints(constrDict)
    8591059    GenerateConstraints(groups,parmlist,varylist,constrDict,fixedList)

  • trunk/GSASIIstruct.py

    r567 r570  
    7171                constList += constDict[item]
    7272    fl.close()
     73    constDict,fixedList,ignored = ProcessConstraints(constList)
     74    if ignored:
     75        print ignored,'old-style Constraints were rejected'
     76    return constDict,fixedList
     77   
     78def ProcessConstraints(constList):
     79    "interpret constraints"
    7380    constDict = []
    7481    fixedList = []
    … …  
    106113        else:
    107114            ignored += 1
    108     if ignored:
    109         print ignored,'old-style Constraints were rejected'
    110     return constDict,fixedList
     115    return constDict,fixedList,ignored
     116
     117def CheckConstraints(GPXfile):
     118    '''Load constraints and related info and return any error or warning messages'''
     119    # get variables
     120    Histograms,Phases = GetUsedHistogramsAndPhases(GPXfile)
     121    if not Phases:
     122        return 'Error: No Phases!',''
     123    if not Histograms:
     124        return 'Error: no diffraction data',''
     125    Natoms,phaseVary,phaseDict,pawleyLookup,FFtables,BLtables = GetPhaseData(Phases)
     126    hapVary,hapDict,controlDict = GetHistogramPhaseData(Phases,Histograms)
     127    histVary,histDict,controlDict = GetHistogramData(Histograms)
     128    varyList = phaseVary+hapVary+histVary
     129    # setup constraints
     130    G2mv.InitVars()   
     131    constrDict,fixedList = GetConstraints(GPXfile)
     132    return G2mv.CheckConstraints(varyList,constrDict,fixedList)
    111133   
    112134def GetPhaseNames(GPXfile):
    … …  
    628650            phaseVary += cellVary(pfx,SGData)
    629651        Natoms[pfx] = 0
    630         if Atoms and not General['doPawley']:
     652        if Atoms and not General.get('doPawley'):
    631653            if General['Type'] == 'nuclear':
    632654                Natoms[pfx] = len(Atoms)
    … …  
    932954            print sigstr
    933955           
    934         if Phase['General']['doPawley']:
     956        if Phase['General'].get('doPawley'):
    935957            pawleyRef = Phase['Pawley ref']
    936958            for i,refl in enumerate(pawleyRef):
    … …  
    24192441        GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
    24202442        Vst = np.sqrt(nl.det(G))    #V*
    2421         if not Phase['General']['doPawley']:
     2443        if not Phase['General'].get('doPawley'):
    24222444            refList = StructureFactor(refList,G,hfx,pfx,SGData,calcControls,parmDict)
    24232445        for refl in refList:
    … …  
    24302452                GetIntensityCorr(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)    #puts corrections in refl[13]
    24312453                refl[13] *= Vst*Lorenz
    2432                 if Phase['General']['doPawley']:
     2454                if Phase['General'].get('doPawley'):
    24332455                    try:
    24342456                        refl[9] = abs(parmDict[pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])])
    … …  
    25312553        G,g = G2lat.A2Gmat(A)       #recip & real metric tensors
    25322554        GA,GB = G2lat.Gmat2AB(G)    #Orthogonalization matricies
    2533         if not Phase['General']['doPawley']:
     2555        if not Phase['General'].get('doPawley'):
    25342556            dFdvDict = StructureFactorDerv(refList,G,hfx,pfx,SGData,calcControls,parmDict)
    25352557        for iref,refl in enumerate(refList):
    … …  
    25372559                h,k,l = refl[:3]
    25382560                dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA = GetIntensityDerv(refl,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)
    2539                 if Phase['General']['doPawley']:
     2561                if Phase['General'].get('doPawley'):
    25402562                    try:
    25412563                        refl[9] = abs(parmDict[pfx+'PWLref:%d'%(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)])])
    … …  
    25742596                        dMdpk2[5] = 100.*dx*refl[13]*dMdipk2[0]
    25752597                        dervDict2 = {'int':dMdpk2[0],'pos':dMdpk2[1],'sig':dMdpk2[2],'gam':dMdpk2[3],'shl':dMdpk2[4],'L1/L2':dMdpk2[5]*refl[9]}
    2576                 if Phase['General']['doPawley']:
     2598                if Phase['General'].get('doPawley'):
    25772599                    try:
    25782600                        idx = varylist.index(pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)]))
    … …  
    28372859    Histograms,Phases = GetUsedHistogramsAndPhases(GPXfile)
    28382860    if not Phases:
    2839         print ' *** ERROR - you have no histograms to refine! ***'
     2861        print ' *** ERROR - you have no phases! ***'
    28402862        print ' *** Refine aborted ***'
    28412863        raise Exception
    … …  
    28642886        print ' *** ERROR - your constraints are internally inconsistent ***'
    28652887        # traceback for debug
     2888        #print 'varyList',varyList
     2889        #print 'constrDict',constrDict
     2890        #print 'fixedList',fixedList
    28662891        #import traceback
    28672892        #print traceback.format_exc()
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