diamond教程

UserManualDIAMONDUserManualVersion3.1UserManualIntel,PentiumandPentiumIIare(registered)trademarksofIntelCorp.,SantaClara,CA,USA.AMDandAthlonareregisteredtrademarksofAMDCorp.,Sunnyvale,CA,USA.Windows,WindowsNTandPowerPointareregisteredtrademarksoftheMicrosoftCorp.,Redmond,WA,USA.”POV-RayTM”,”PersistenceofVision”,”POV-TeamTM”and”POV-Help”aretrademarksofthePOV-TeamTM,Williamstown,Australia.ThePOV-RayTMpackagewhichispresentontheDiamondCD-ROMasafreebonus;customersofDiamonddonotpayforPOV-Rayinanyway.YoucandownloadtheofficialPOV-RaypackagewithoutchargefromfilePOVLEGAL.DOC.ThePOV-Teamdoesnotendorsethedistributororitsproducts.ThePOV-Teamreceivesnocompensationforthisdistribution.FordetailedinformationaboutthePOV-Raylicense,pleasereadthe”GENERALLICENSEAGREEMENT”(alsocalled”POVLEGAL.DOC”)startingonp.66.Copyrightc1997-2006byCRYSTALIMPACTDr.K.Brandenburg&Dr.H.PutzGbRPostfach1251D-53002BonnGermanyE-mail:[e-mail]:flection:TheDIAMONDConcept17Task..............................................17Step-by-Step..........................................17ConnectivityandFilter....................................18ExploringUnknownCrystalStructures............................18UsingCrystalStructurePictures...............................19TutorialB:AdvancedExamples20MolecularStructures.....................................20ExploringanUnknownStructure...............................25ZeoliteFramework......................................34CreatingHighQualityPicturesUsingPOV-RayTM.....................43CreatingVideoSequences..................................49WheretogetHelp55Support56Appendix57Installation..........................................57OnlineUpdate.........................................57InstallPOV-RayTM......................................58RestoreFactorySettings...................................58What’sNewforDiamond2Users..............................59BasicWindowsSoftwareHandling..............................63POV-RayTMLegalDocument.................................66References76Index77Introduction1IntroductionYouhavecrystalstructuredata(eitherspacegroup/unitcell/atomicparametersorafile(e.g.CIF))andwouldliketo...•createhigh-qualitypicturesforapresentationorpublication?•understandtheconstructionprinciplesofthestructure?•visualizetheconstructionprinciplesinvariouswaysforyourstudents?Excellent.That’sexactlywhatyoucandowithDIAMOND,amodernsoftwarepackageforvisual-izingcrystalstructuresattheatomiclevel.Thenewversion3hasbeendesignedtomaketheinitialstepsassimpleaspossible1.Asaresult,youcancreatebeautifulpicturesofyourcrystalstructurewithouteverreadingthismanual.Nevertheless,Diamondisareallypowerfulpackageofferingalargevarietyofoptionsfarbeyondtheseinitialsteps.InordertobeabletousethefullpowerofDiamond,westronglyrecommendtoreadthismanual,followingourrecommendations:1.Firstofall,youarecertainlyeagertogetyournewDIAMONDsoftwarepackagerunningonyourcomputerstraightawayandcreatesomepicturesfortesting.Hence,pleaseinstallthesoftwareasdescribedonp.57(ifyouhavenotalreadydoneso),andworkthroughthetutorialsessionA(p.2),followingtheinstructionsgiveninthetext.2.Onceyouhavecreatedyourfirstpictures,werecommendtoreservealittlebitoftimeforreflection,preferrablynotduringabusydaybetweenseveralphonecalls,meetingsandfre-quentlyinterruptingcolleagues.3.Haveaseatinanarmchairwiththemanualandanicecupofcoffeeortea,andreadthechapter”Reflection”onp.17.ThinkaboutyourfirststepsintutorialA,andconsiderwhatyouwouldliketodowiththesoftwareconcerningyourownresearch.4.Youmightevenwanttohaveafirstlookatthechapter”TutorialB:AdvancedExamples”(p.20)whilesittinginyourchair,inordertogetanimpressionofwhatwillhappennext.5.Afterwards,returntoyourcomputerandperformTutorialB.Indoingso,youwilllearnalotaboutDIAMOND’smostprominentfeatures.6.Finally,youshouldtryto”playaround”withthesoftwareasyoulike,probablytryingsomeexamplesfromyourownresearchactivities.7.Ifyouneedhelp,pleaserefertothecorrespondingchapteronp.55inthismanualinordertogetanoverviewoverthevariouswaysDIAMONDcansupportyou.1IfyouhavealreadyusedthepreviousDIAMONDversion2,youshouldreadthechapter”What’sNewforDiamond2Users”(p.59)intheappendix.ThischaptermayalsobeinterestingfornewuserswhowouldliketogetanoverviewoverthehighlightingnewfeaturesinDIAMONDversion3.2TutorialA:IntroductoryExamplesTutorialA:IntroductoryExamplesFirstStepsInthisveryfirsttutorialsessionyouwilllearn:•Howtoimportcrystalstructuredatafiles,e.g.CIF-files.•HowtoletDIAMONDcreateastructurepictureautomatically•Howtheuserinterfaceisorganized•Howtodisplaycrystalstructuredata,tableofdistancesandangles,andpowderdif-fractionpatternWewillstartthetutorialwitharathertypi