ListofChangesforHighScorePlus3.

0x
ThislistispartiallyvalidforHighScore,version3.0xtoo,sinceHighScorefunctionsareasubsetofallHighScore
Plusfunctions.

FromVersion3.0toVersion3.0a:

GraphicalUserInterface

Transparenthintwindowforpeakinsertion(sametransparencylevellikecandidateandscanhint)added,the
transparencycanbechangedwiththemouseweel,whenthescrollbarhasfocus.

AddedDocument(MDI)TABs


Newmenuitemaddedtothecandidatelistcontextmenu:HidecurrentCluster.

Addedgraphicalscan(+Peaks)hintdisplayinScanList(sizeandtransparency(presstheCtrlkey)canbe
changedwithmousewheel).


ObjectInspector:Automaticallyenabled/disabledrowsbasedontheactualasymmetrytype.

AddedthemenuitemConvertPatterntoPhasetoreferencepatternmenu.

DisplayofHKL,IntensityandPositionforacceptedreferencepatternlines.

AddedHKLcolumntoAnalyzePatternLinesdialogandchangeddisplayofIntensityto[%].


AddedfournewZaxislabeltypes:Xposition,Yposition,ZpositionandOmegaposition.

ReadabilityofdisabledObjectInspectorcolumnsisincreasedbyusingthesamecolorforcaptionandvalue
background.

Optionaddedtousereferencescansfromdatabasesintheclusteranalysis.


ClusterAnalysis:

Showlastautomaticallycalculatedclusterthresholdasgraydottedlineinthedendrogram(actualthresholdis
indicatedbytheblue,dashedline).

Reporting / Output / Save:

AddedX+Yscalefactorsforgraphicsoutput.

AddedoptiontosavedocumentsasHPF,XRDMLorasanautozipped,readableXMLdocument.


AddedHTMLreportingasthirdoptionnexttoMSWordReportandRTFReport.

Selectthenumberofdigitstobeshowninalllistsandreports.

Referencepatterns/Databases:

Addedoptionstorestrictsearchestopatternscontainingstructuredataandpatternscontainingscandata.

Addedanoptiontosavethecurrentscanasareferencescantodatabase(see:createreferencepatterndialog):

CrystalliteSize/MicroStrainCalculations:

AddedtwotypesofWilliamsonHallplots,theaveragesizestrainplotisoftenused.

RefineUnitCell:

Addedchoiceofparameterset(plusmoreinstrumentsettings)totheRefineUnitCelldialog.


Addedanoptiontoshowshiftedpeakpositions(ingraphics&list)duringthecellparameterrefinement.

StructureAnalysis,FourierList:

AddedmoreinfotoFourierframe(structuresolution).

Tools:

AddedthePeakCalculatortotheToolsmenu.

Data Import:

Addedanoptiontoconvert/replacedatawiththefirstderivativeuponimport.

Miscellaneouschangesandadditions:
AddedtheexportofESDs(EstimatedStandardDeviationofrefinedvalues)intoASCIIfiles
Addedtheexportoffuzzyclusteringlistinto.TXTand.CSVformattoo!
Addedamenuitemtosetfontpropertiesinthe"SamplingGrid"displayoftheclusteranalysis
Introducedthe"Referencescan"property,shownwithadifferentmarker(@).
Addeda"differentmarker"="reversecolor"forbettervisibility
Addedthe"Saltscreeningmode"toclusteranalysis:Hidesimilarscansandonlyshow(new)outliers
RemovedmostoftheskinsforafasterstartofHS+,only3skinsareinstalledinitially;moreskinsare
availableasskinfilesinthe\HelpExternals\folder
Save(andrestore)theexpandedstatesofrefinementcontrolnodesintheactualHPFDocument
Automaticupdateofstructuregraphicswhendisplaysettingorphaseselectionspinboxischanged
Addedsampledisplacementcorrectionforallreflectionandtransmissiongeometriesintreatments,
unitcellrefinementandprofilephaserefinements,notforRietveldrefinements.
AddedsupportforSilver\Molybdenummirrors(AdditionalKAlpha2shiftparameter)
Addedfournewscanlistrows:XPosition,YPosition,ZPositionandOmegaPosition
StrongimprovementoftheSearch/Matchperformanceoncalculatedpatterndatabases
Addedabuttontotheperiodictable(fromtheRestrictionsdialog)toselectallmetallicelementsin
onego
Betterprofilefitperformancebyusingamoresuitable(internal)tolerancesetting;nowprofilefitting
convergescompletelyinonego(mostofthetime)
Improvedvisibilityofmultiselectioninpatternlist
Addedoptiontoset/getRietveldbackgroundbasepointsformanualbackgroundcorrection
Addedmanualbasepointsofbackgrounddeterminationtodocumenthistory
ImplementedProfilefittingasathread,nowyoucanstilluseHS+(forexamplezoomin/out)during
profilefitting
Addednewpeaklistcolumns:Microstrainonlyandcrystallitesizeonly
Addedtwonewscanproperties:OmegaPositionandSampleMode
ImprovedKAlpha2stripping,especiallyforotherwavelengthsthancopper

Truebugfixes:
Fixedcandidatelistclusteringforotherwavelengthsthancopper
Fixedabugthatcausedthephasetoreferencepatterncalculationtofail,becauseofcertain
backgroundsettingsInthedefaults
Fixedmetafilelinewidths,theyaresmaller(=sharper)now
Fixedaddscatteringsetsdialog,requiredforRietveldrefinementsofnoncopperwavelength
measurements
Fixedbugthatsubsetswerenotcorrectlyhandled(atall)duetomissingdatabaseID
FixedbuginPDF4conversiononsystemswithdifferentdecimalseparator
FixedvariantconversionbuginObjectInspector

Fixeddisplayofstructurelegendcolors
Reimplementedautoscrollofpeaklistonzoomrangechanged
FixedRietveldManualMode,nowthecorrectnumberofrefinedparametersiscalculated,even
whenconstraintsarepresent
FixedbuginrefinementofB13(wasneverrefinedbecausenocodewasgeneratedforit)

From Version 3.0a to Version 3.0b:

SearchMatchIdentification:

AddedUsersubfilenamesfornonICDDreferencedatabases

StoppedonetimeworkingofanICDDreferencedatabasetogetherwiththeCODreferencedatabase
StoppedworkingofamassCIFconverteduserdatabasetogetherwithanICDDreferencedatabase
ImprovedsupportoftheICDDWebPDF4product
Improvedresultswithreferencedatabasescontainingcalculatedreferencepatterns

Profile Fitting:

Correlationmatrixforprofilefitsadded
Fittingbroadamorphoushumpnexttosharppeaksproblemsolved
Betterperformanceonmulticorecomputers

Rietveld refinements:

Scriptaddedtoautomaticallyexchangethedispersioncoefficientsforcobaltradiation(includessecond
scripttoswitchbacktostandardwavelength,worksforupto16elements)
Fixedsizestraincalculationsforverybroadpeaks(nanomaterials)
ImprovedautomaticdefaultRietveldparametersetformorestability

Miscellaneous:

AddedcheckboxtoProgramsettingsdialogtokeepRValuegraphicswindowvisible
ShowpeakhintsevenduringInsertPeaksmode
Addeddisplayofcorrelationmatrixafterprofilefitting
DifferentcalltoOEMStartUp.dllfortheWebPDF4+

True bug fixes:

6additionalbackgroundparametersintheRietveldautorefiner=>Turnonwasblocked
UndesiredmovementsofphasesintheRefinementControlwhenclickedfixed
ToohighintensitythresholdinSearch/Matchleadingtonomatchinglines,fixed
Correcteddefaultfontsinsomedialogsforcorrectrenderingofdoublebytecharactersets
Preventunwantedchangeofthe3Dangleof2Disolinesview
Reapplycolorschemedoesnotwork(3.0,3.0a)
HeadercolumnofObjectInspectorcouldbesizedtozerowidth
Fixedabout15typicalcrashesfromsuppliedcrashreports

Audit Trail version:

Problemwithaddingnetworkusersandnonadministratorusersfixed
Filecontrollistadded
Overwritingofexiting.XRDMLscandatawithlegacydataisnolongerpossible

From Version 3.0b to Version 3.0c:

SearchMatchIdentification:

Problemwithzeroreferencepatternscoresafterremovingallcandidatesisfixed
Problemwithmatchinglinesusingalargeknown2Thetashiftissolved
Usersortingoncandidateslistiskeptunchangedbetweenacceptancesteps

Rietveld fits:

Wavybackgroundofflyashfittedwith20Chebyshevparameters

VerymuchimprovedstabilitybyusingthesameprovenBCPEsolverasinprofilefitting
Noneedforaparameterturnonsequence
Fittingofcomplex,wavybackgroundcurveswithupto24parametersnowworksinastablemanner
Fittingofstronglycorrelatedparameters(sampleheightand2Thetazero,D/LandS/LoftheFINGER&
COXasymmetryalgorithm,)ispossiblenowwithoutdivergence
Controlparametersfromtheoldsolverareremoved
Betterperformanceonmulticorecomputers

Miscellaneous:

ExamplescriptforRoboRietresultsloggerisfixedandupdated
NewscriptClipAllRangesToAnchoradded
LinksfromreferencepatternstostructuresinthePANICSDv.3.0arereestablished
Increasedmaximumcellvolumefrom10003to1000003forreferencepatternretrieval
PCAplotdepthaxistitleisnoweditable
ImproveddetectionofscanaxisinBRUKERversion3.RAWfiles
BettersupportofSTOE.RAWfilesfor2Thetaonlyscans
ExistingcellparametersofaPAWLEYfitphaseareretained,whenswitchingtoadifferentfitmethod
Amessageisnowshownwhentheclipboardisoccupiedbyanotherapplication
BettersupportoftheCODreferencedatabase

True bug fixes:

Issuewithsettingcustomcolorsinsomelistsissolved
Errorfittingasingleparameterwithnoderivativeinprofilefitissolved
PreventedcrashofSOAPclientbyaddingexceptionhandlingforcoininitalize
Fixedhintsdisplayfirstcolumncorrelationmatrix
FixedpeakselectioncrashinWILLIAMSONHALLplot

Fixed possible crash with outdated reference pattern object after loading new patterns into the lists
Fixed crash changing automatic treatments upon loading with an empty child and a removed anchor
pattern

Displayedpeakpositionsfromprofilefitting,PAWLEYfitarecorrected;smallerrorsremainfortheFCJ
asymmetrydescription
Fixedpossiblecrashwhenrefiningspecimendisplacement
Issuewithemptylinesinadatabasesubsetfiles*.SUBand*.SEAissolved
Problemwithcellrefinementandnopeakpositionsavailablesolved


From Version 3.0c to Version 3.0d:

Rietveld fits:

2errorswithcellconstraintsandlimitsarefixed(hotfixDLLv.1.0.0.2)
Limitsonglobalparameters(zeroshift,specimendisplacement)arefixedandworknow
Errorwithcellconstraintsandlimitsforthehexagonalsymmetryisfixed

SearchMatchIdentification, pattern retrieval:

NewICDDqualitymarkM=minimumacceptableisadded.
TwonewICDDsubfiledefinitionsareadded:
o MOD=modulatedstructure
o TEM=thermoelectricmaterial

Support of the new cross reference table in ICDD PDF4+ products added.
Support of future PANalytical special reference databases added.
Database query to select patterns with structure information only is repaired.
Drastic speedup of database queries involving subfiles and a string search.
Crash after renaming a scan simulated from structure data is solved.

Treatments:

AddedanewthirdmethodwideRachingerforKalpha2stripping.Thismethodperformsbestonvery
wide,smoothpeaksandincasesthebackgroundcannotbedistinguishedfromrealfeatures;
examplesforthisare(partially)amorphousmaterials.
ThetwoexistingKalpha2strippingmethodsaremodifiedtotreatbackgroundandobviouscrystalline
peaksseparately,whichgivesbetterresults(=lessoscillations).

ASCII file import:

ThenewBruker.UXDformatcontaininganXYtableisnowsupported.

Profile Fit:

ErrorwithinsplitVoigtfunctionandverydifferentshapesfortheleftandtherightpartissolved.

More items:

Fouriermapcalculations:anerrorincalculatingFouriermapsforcubicsymmetriesisnowsolved.
McMailleunitcellsearch:errorwithinfiniteFOMreportedistrapped.
Updatesmessagesfunctionalityisimprovedandextended,youcannowhidereceivedmessages.
Audittrailonly:crashwithaddinguserstotheaudittrailisfixed.
Graphicaluserinterface:wrongYaxisformanuallyscaledlogarithmicintensityiscorreceted.

From Version 3.0d to Version 3.0e:

Rietveld fits and crystal structure related:

Upto25differentelementsarenowpossibleinaRietveldfit(was:16elements)
Moredefaultconstraintsarenowavailableintheconstraintscomboboxoftheobjectinspector,likeU,V
andWofdifferentphases.
ScriptstoadaptforCobaltradiationdispersionarerenewedtoaccommodate25elementsatmaximum
Fixedcalculationsforspacegroupno.217,I43M
SampledisplacementcalculatedinaRietveldfitnowshowscorrectheightin[mm],dependingofnthe
goniometerradius
NowsupportingcenteredorshiftedsettingsintheCODdatabase(allspacegroupswithtwodifferent
settings)
RoboRiet:supportofprecalculatedbackgroundcoefficientsreestablished
RoboRiet:nowusesStartTimeStamp,whentheEndTimeStampina.XRDMLscanfileismissing
Scripting:CopyFileisnowsupportedinscriptingforeasierfilemanipulations

Data treatments and auxiliary functions:

Alldisplacementcalculations(profilefits,structurefits,unitcellrefinements):crashwith2Theta=zero
datainvolvedissolved
Unitcellrefinement:signofsampleheightdisplacementischangedandnowisinlinewiththeother
displacementcalculations
Systematicerrorcorrections:agraphicalbugissolvedhere
Excludedregions:abugwithinitialzerovaluesissolved
Excludedregions:nowworkingforclusteranalysistoo!
MACcalculator:amixtureMACisnowcopiedintotheclipboardaswell
AbuginthetreatmentssequencewhenexecutingaSavetolistcommandissolved
Stitchingscanstogethercouldresultinzerointensityofthelastdatapoint,thisisfixed

(User) Reference patterns and phases:

Testforthepossibilitytoeditauserreferencepatterngavewrongresults,thisisfixednow
Itwasimpossibletoeditemptyphaseinformationinauserreferencepattern,thisispossiblenow
Cellandspacegroupinfofromareferencepatternarenowcopiedintothephase
Aphasecannowbederivedfromcalculatedintensityonly,observedintensitymustnolongerbe
present

Analytical functions:

Autoscaleanalysis:negativescalefactorsnolongerresultinpositivequantificationofacomponent.

Graphical user interface and Help:

Textwobblescanschangedtowobbledscansasinthedatacollectorsoftware
Errorwithcolorselectorfixedforuserspecificcolors
F1helpfixedforthereferencetabinhelpforprogramsettings

Audit trail and other changed functions or bugs fixed:

HighScorev.3.0eandHighScorePlusv.3.0edosupportthePANalyticalAuditTrailversion1.3.
AproblemwithaddingnewWindowsusersunderaudittrailissolved.
Missingfileauthenticitycheckforsomecaseslikehistoryorreportisadded.
Thefileclosebugunderaudittrailisfixed.
FixedmissingdialogforsavingafterOpenXRDMLfilesfromfolder.
Removeddialogforsavingwhenan.HPFdocumentwasnotchangedatall.
Fixedemptyfilenamedisplayaftertheaudittrailrejectedafile.
AClosebuttonisaddedtotheactivedocumenttab.
(Hopefully)trappedapossibleoverflowexception(onsomeWin764bitsystems)showingpeaksinthe
ObjectInspector