ShelXle梗概手册完整版

ShelXle梗概手册内容来源：/shelx/help/整理者：DJ_Tokyo编辑器及其工具栏(TheEditorWindowanditsToolbar)标题和文件名在窗口标题中给出。Titleondfilenamearegivenininthewindowheader.*gp_viumininP2(l)简vitcj包含光标

的行由行回SelectPart0P&rtSelector0ind.Pt.OJIESI1VIT残基选择器。ResidueSelectorLine：34|Col：10号区域中的黑色条突出显2J\oLinecontainlnthecursort$highlightedobiockbontinenumberAFIX区块炎光条APIAHighKJJ6.^167540.4*46 O.ftlS?0.01*50•.f》 -O.OOOl*1•.M43S7• 0.473)0.01«4!>•.000“ 0.0M9130.J49313C.4TM19 0.3>24a.oiitv0.001M O«00234I0.U?M1w”・ o.3»e«0.01M5e.MiwOaOoiu1330.0*1*73••>41*07 0»3S04030.i*02«9a.itjaooo»3J24^.021210.062*0 0«OM47V0.M37S70.3M39.MHe.Moie••ooiea1J2-O.OT1303•.5“Q 0.201S01O.lttOll0.22SY0.019470.M2«3 0*00)332330.14BSU•。•”“I0.336*•.MVIAl0.24X403•0.X»6»100.MX72B 0.41ia0.012MS».4»J492 0.4>7t♦EditorWindowonMacOSinafloatingstate.iLdsees.00X52.1..ootet0：14-2二‘・C•C・0.0KO侦一-0022Jc0.021320•141>.I.0OC1S11000602000311,0Men・ c•15>«200fr0.•oaTT-1T753363•XQ•1144.68«17vrnc-wn-I3CQ00•i200&0IT7556660•x<<>0.02B32■.冲 0ixtes0.019S5. A垂直滾动条*MacOS上处于浮动状态的编辑器窗口。,s*018hM5mP-refinal3.res残基选择器,s*018hM5mP-refinal3.res残基选择器隐藏按钮hidebutton浮动按钮float:ufipdrt^eiectoipart选择器団SetectPart-5:tnd.Pt.0residueselectorR£S19T(X■光标位置cursorpositiong：7^4ICd:1Cll0.4250780.S9234S0.S4211331.000000.133400.0S2790.04617 -0.03379荧光条PARTBRjckH11KH11LJirxxPART0.4095910.585S160.4B90070.5972340.5005780.550898R2SIC19TOL0.06107S0.094€150.0387S0.4977970.6374470.022400.5347140.49&4490.01434210C00021.000000.02295TEI辭ATC3TEI辭ATC3图标Windows快捷键MacOs描述0.852829 0.475499 210000。IIAFIX43||H3E2 0.204SCB0.8903170.4BB70821.000。。0<nATXX0OtFC41 0.2394760.5291340.50689421一DCQ。。0.129700.06B01 0..02139 -0.02038IlAFXX43I|h4E2 0.2968500.S371B70.49S5C921,一皿g09||JLFIX0tn0.5S7€01 0.481774 21.0800*FditoiWindowinadockeditateonW如dow，Vlita*WindowsVista上处于停靠状态的编辑器窗口编辑器工具栏(TheEditorToolbar)❹0次勿撤销重做剪切复制粘贴查找Ctrl+ZCmd+ZUndothelasteditstep.撤销上一个编辑步骤。Ctrl+YShift+Cmd+ZRedothelasteditstep.重做上一个编辑步骤。Ctrl+XCmd+XCutouttheselectedtexttoClipboard.将所选文本剪切到剪切板。Ctrl+CCmd+CCopytheselectedtexttoClipboard.将所选文本复制到剪切板。Ctrl+VCmd+VPastethetextinclipboardafterthecursor.将剪切板中的文本粘贴到光标之后。Ctrl+FCmd+FInvoketheSearchandReplaceTool.调用搜索和替换工具。其它相关工具图标(OtherRelatedToolbarIcons)快捷键图标WindowsMacOs描述9顷+SA快捷键图标WindowsMacOs描述9顷+SA冉Ctrl++AjtCtrl+-Cmd+SCmd++Cmd+-Savescurrentchangesineditortofileandsynchronizesthevisualizationwitheditorcontent.将编辑器中的当前更改保存到文件，并将可视化与编辑器内容同步。Increasesfontsizeofeditorandlistfileviewer.增加编辑器和列表文件查看器的文字大小。Decreasesfontsizeofeditorandlistfileviewer.减小编辑器和列表文件查看器的文字大小。语法高亮显示(SyntaxHighlighting)示例SFACCH0UKIT243224描述SHELXLinstructioncardSHELXL指令卡示例REMSolution1R10.094,REMC12012描述示例Thisisacommentfbrawholeline描述示例这是一整行的注释LIST6IThisisnecessaryfordisplayingmapsinFMAP2IshelXIewiththehelpofGeorge'sSXFFT描述Thisisacommentfbrtherestofline该行其余部分为注释示例HiwyILIbo須noucdaiddolotcdbv■hclx：Thisisatemporarycomment.IfalinestartswithatleastonespacecharacteritwillbeignoredbySHELXLand描述itscontentdeletedafteraSHELXLrun.Uscfi.ilasaneasywayofdeletingatoms.这是一条临时注释。若•行以至少一个空格开头，则SHELXL将忽略该行，并在SHELXL运行后删除其内容。作为删除原子的简单方法十分有用。示例0.826530E00000描述Thesearenumbers|n|<10and|n|>10这些是数字|n|vl0和|n|>10示例00013 0.326197 0.858B64 0.026530 0.01861 0.02344-0.01855 -0.00148 0.00212 0.00225描述Acontinuationline.Linescanbecontinuedbyadding'='totheendofonelineandbeginningthenextlinewithatleastonespace.描述连续行。可通过在一行的末尾添加頌并在下一行的开头添加至少•个空格来延续行。示例.Thislineistoolong!Linesinshelx.insorshelx.resfilesarenotallowedtoexceedmorethan80characters.这行太长了！shelx.ins或shelx.res文件中的行不允许超过80个字符。

鼠标悬停工具提示(MouseOverToolTips)示例BOND$Hlist6 sijBONDatomnamesIfthemousestaysforawhileonalinewithaninstructionthenashortdescriptionoftheinsructionandits描述possibleargumentsisdiplayedasaTool-Tip.若鼠标停留在一条带有指令的行上一段时间，则将显示一个简短的指令描述及其可能的参数作为工具提SFACCHIICU示例 UN严二'二_4鼠标悬停工具提示(MouseOverToolTips)示例BOND$Hlist6 sijBONDatomnamesIfthemousestaysforawhileonalinewithaninstructionthenashortdescriptionoftheinsructionandits描述possibleargumentsisdiplayedasaTool-Tip.若鼠标停留在一条带有指令的行上一段时间，则将显示一个简短的指令描述及其可能的参数作为工具提SFACCHIICU示例 UN严二'二_4 収H tJSFACelementsorsJsFAClabela1b1a2b2a3b3a4b4cfTmu「wt描述Hereanexampleofaninstructionwithmorethanoneversion.这是一个具有多个版本的指令示例。0.8265300.02344=示例2300023 0.1604240.8630690.332486 11.000Line21:FreeVariable1240.02098 -0.00263 0.00582 -0.00223gives1here.25□0033 0.3673230.5030961.065568 11.000—12AFIX13713HlID2 0.4373710.5203400.509749 51.00000 61.0000014HUB2 0.4259330.5260060.576146 51.00000 61.00000ISH11F2 0.5158010.5978990砧129716AFIX0Line714:FreeVariable5gives17PART30.78573here.IB19RBSI7TOLLine714:FreeVariable6givesCl1 -0.3887650.708719o.oi820.09229here.0.07424 002586 0O00111.000000.018610.018550.002122424=26540.002250.326197 0.858864-0.00148描述FreevariablesusedareinterpretedandtheresultisshownasaTool-Tip.描述解释所用的自由变量并将结果显示为工具提示。在三维结构可视化中定位编辑器中找到的原子(LocatingAtomsFoundinEditorintheThreeDimensionalStructureVisualization)若您希望在结构可视化窗口中找到编辑器文件的原子，氢右键单击包含原子名称的行，然后在弹出菜单中选择'locate...instructured(Ifyouwishtolocateanatomofyoureditorfileinthestructurevisualizationwindowthenrightclickonthelinethatcontainstheatomsnameandchoseinthepop-upmenu'locate...instructure'.)0.03381 0.00160 O.OO92O O.OOO23C,丄x4 1.211106 0.571368 11.00(locatedQinstructure|Q12 o.oosss 。.。。。矿C91 0.728114 0.164244 0.628866丄1.00(nno030nnmonnmneocnnnni査找和替换(SearchandReplace)当按下键盘上的•Ctrl+F(Cmd+F)或F3或单击.乙图标时，将显示搜索和替换子窗口。搜索文本输入中的文本被解释为正则表达式。若搜索文本与编辑器中的任何内容都不匹配，则搜索文本输入窗口将变为深红色。(Thesearchandreplacesubwindowisshownwheneither'Ctrl+F'(Cmd+F)or'F3*ispressedonthekeyboardortheiconisclicked.Thetextinthesearch-textinputisinterpretedasaregularexpression.Ifthesearchtextdoesnotmatchanythingintheeditorthesearch-textinputwindowgetscoloreddarkred.)上述示例中的搜索文本将匹配结构中的所有氢原子。(Thesearchtextintheexampleabovewouldmatchallhydrogenatomsinthestructure.)表示后面的字符必须位于行的开头。(meansthatthecharactersfollowingmustbeatthebeginningoftheline.)W+，表示若字符0-9出现一次或多次，它们将匹配。(meansthatcharacters0-9willmatchiftheyappearoneormoretimes.)正则表达式(RegularExpressions)有关正则表达式(regexps)的一篇好文章是JeffreyE.F.Friedl的《精通正则表达式》(第三版)，ISBN0-596-528124以下文本摘自Qt开发人员帮助(AgoodtextonregexpsisMasteringRegularExpressions(ThirdEdition)byJeffreyE.F.Friedl,ISBN0-596-52812-4.ThefollowingtextistakenfromtheQt-developershelp:)：字符集的字符和缩写(CharactersandAbbreviationsforSetsofCharacters)元素含义cAcharacterrepresentsitselfunlessithasaspecialregexpmeaning,e.g.cmatchesthecharacterc.字符代表自己本身，除非它具有特殊的正则表达式含义。例如，c与字符c匹配。\cAcharacterthatfollowsabackslashmatchesthecharacteritselfexceptasspecifiedbelow,e.g.,Tomatchaliteralcaretatthebeginningofastring,write\A.反斜杠后面的字符与字符本身匹配，除非下面指定。例如，要匹配字符串开头的文字插入符号，请写'人。\nMatchestheASCIIlinefeed(LF,OxOA,Unixnewline).匹配ASCII换行符(LF、0x0AxUnix换行符)。\rMatchestheASCIIcarriagereturn(CR,OxOD).匹配ASCII回车(CR,OxOD)。\tMatchestheASCIIhorizontaltab(HT,0x09).匹配ASCII水平选项卡(HT,0x09)<,.(dot)Matchesanycharacter(includingnewline).匹配任意字符(包括换行符)。\dMatchesadigit.匹配数字。\DMatchesanon-digit.匹配非数字。\sMatchesawhitespacecharacter.匹配空白字符。\SMatchesanon-whitespacecharacter.匹配非空白字符。\wMatchesawordcharacteror匹配单词字符或丁)。\WMatchesanon-wordcharacter.匹配非单词字符。量词(Quantifiers)默认情况下，表达式由{1,1}自动量化，即它应恰好出现一次。在下表中，E指代表达式。表达式是一个字符，或一组字符的缩写，或方括号中的一组字符，或括号中的表达式。(Bydefault,anexpressionisautomaticallyquantifiedby{1,1},i.e.itshouldoccurexactlyonce.Inthefollowinglist,Estandsforexpression.Anexpressionisacharacter,oranabbreviationfbrasetofcharacters,orasetofcharactersinsquarebrackets,oranexpressioninparentheses.)表达式量词描述E?MatcheszerooroneoccurrencesofE.ThisquantifiermeansThepreviousexpressionisoptional,becauseitwillmatchwhetherornottheexpressionisfound.E?isthesameasE{0,l}.e.g.,dents?matches'dent'or'dents'.匹配0或一个Eo该量词表示上一个表达式是可选的，因为它将匹配是否找到表达式。E?与E{0,l}相同。例如，dents?与'dent'或'dents'匹配。E+MatchesoneormoreoccurrencesofE.E+isthesameasE{1,}.e.g.,0+matches'O','00','000',etc.匹配一个或多个E。E+与E{1,}相同。例如，0+与'00\'000'等匹配。E*MatcheszeroormoreoccurrencesofE.ItisthesameasE{0,}.The*quantifierisoftenusedinerrorwhere+shouldbeused.Forexample,if\s*$isusedinanexpressiontomatchstringsthatendinwhitespace,itwillmatcheverystringbecause\s*SmeansMatchzeroormorewhitespacesfollowedbyendofstring.Thecorrectregexptomatchstringsthathaveatleastonetrailingwhitespacecharacteris\s+$.匹配0或多个E。它与E{0,}相同。在应当使用+的地方，量词*经常被误用。例如，若在表达式中使用\s*S来匹配以空格结尾的字符串，它将匹配每个字符串，因为\s*S表示匹配0或多个空格，后跟字符串结尾。匹配至少有一个尾随空格字符的字符串的正确正则表达式是\s+$。E{n}MatchesexactlynoccurrencesofE.E{n(isthesameasrepeatingEntimes.Forexample,x{5}isthesameasxxxxx.ItisalsothesameasE{n,n},e.g.x{5,5}.精确匹配n次E。E{n}与重复n次E相同。例如，x{5}与xxxxx相同。它也与E{n,n}相同，例如x{5,5}。E{n,}MatchesatleastnoccurrencesofE.至少匹配n次EoE{,m}MatchesatmostmoccurrencesofE.E{,m}isthesameasE{0,m}.最多匹配m次E。E{,m}与E{0,m)相同。E{n,m}MatchesatleastnandatmostmoccurrencesofE.至少匹配n次E,最多匹配m次E断言(Assertions)断言在正则表达式中出现时对文本进行一些陈述，但它们不匹配任何字符。在下表中，E指代任何表达式0(Assertionsmakesomestatementaboutthetextatthepointwheretheyoccurintheregexpbuttheydonotmatchanycharacters.InthefollowinglistEstandsfbranyexpression.)断言描述Thecaretsignifiesthebeginningofthestring.IfyouwishtomatchaliteralAyoumustescapeitbywriting\\A.Forexample,A#includewillonlymatchstringswhichbeginwiththecharactersWinclude'.(WhentheA caretisthefirstcharacterofacharactersetithasaspecialmeaning.插入符号表示字符串的开头。若要匹配文字人，则必须通过\\八来转义。例如，A#inchide将仅匹配以字符常include，的字符串。当插入符号是字符集的第一个字符时，它具有特殊含义。Thedollarsignifiestheendofthestring.Forexample\d\s*$willmatchstringswhichendwithadigitoptionallyfollowedbywhitespace.Ifyouwishtomatchaliteral$youmustescapeitbywriting\\$.、 美元符号表示字符串的结束。例如，\d\s*$将匹配以数字结尾的字符串(可选后跟空格)。若希望匹配文字$,则必须通过写\\$对其进行转义。Awordboundary.Forexampletheregexp\bOK\bmeansmatchimmediatelyafterawordboundary(e.g.startofstringorwhitespace)theletter'O'thentheletter'K'immediatelybeforeanotherwordboundary(e.g.endofstringorwhitespace).Butnotethattheassertiondoesnotactuallymatchanywhitespacesoifwewrite(\bOK\b)andwehaveamatchitwillonlycontain'OK'evenifthestringis"It'sOKnow".H 单词边界。例如，正则表达式\bOK\b表示在单词边界(例如，字符串或空白的开头)之后立即匹配字母O，，然后在另一个单词边界(例如字符串或空格的结尾)之前匹配字母K，。但请注意，断言实际上不匹配任何空格，因此若我们写(\bOK\b)并且匹配，则即使字符串是％sOKnow”，它也仅包含'OK?。Anon-wordboundary.Thisassertionistruewherever\bisfalse.Forexampleifwesearchedfbr\Bon\Bin"Lefton"thematchwouldfail(spaceandendofstringaren'tnon-wordboundaries),butitwouldmatchin\B "tonne".非单词边界。当\b为假时，此断言为真。例如，我们在”LeRon呻搜索\Bon\B,则匹配将失败(空格和字符串结尾不是非单词边界)，但它将在”tonne”中匹配。Positivelookahead.Thisassertionistrueiftheexpressionmatchesatthispointintheregexp.Forexample,const(?=\s+char)matches'const'wheneveritisfollowedby'char',asin'staticconstchar*'.(Compare(?=E)withconst\s+char,whichmatches'staticconstchar*'.)正先行断言。若表达式在正则表达式中的这一点匹配，则该断言为真。例如，const(?=\s+char)与，const，匹配，只要它后跟char',如'staticconstchar*'。(与const\s+char相较，它匹配'staticconstchar*'。)Negativelookahead.Thisassertionistrueiftheexpressiondoesnotmatchatthispointintheregexp.Forexample,const(?!\s+char)matches'const'exceptwhenitisfollowedby'char'.'”) 负先行断言。若表达式此时在正则表达式中不匹配，则此断言为真。例如，const(?!\s+char)与，const，匹配,除非后跟'cha己代码补码器(CodeCompletor)若在光标位于第1列时键入小写字符，则会调用代码补码器。代码补码器是一个弹出窗口，显示以您键入的相同字符开头的所有SHELXL指令。您可以使用箭头键和冋车键或鼠标选择建议的指令之一。若继续键入，则可以减少匹配指令或忽略补码器。若使用大写字符或键入的单词与任何SHELXL指令均不匹配，则代码补码器不会显示oCIfyouhitalowercasecharacterwhilethecursorisincolumn1theCodeCompletorisinvoked.TheCodeCompletorisapopupwindowpresentingallSHELXLinstructionbeginningwiththesamecharactersyoutyped.Youcanusethearrowkeysand'Enter'orthemousetoselectoneoftheproposedinstructions.IfyoucontinuetypingyoucaneitherreducethematchinginstnictionorignoretheCompletor.Ifyouuseuppercasecharactersoryourtyped-inworddoesnotmatchanySHELXLinstructionthentheCodeCompletordoesnotshowup.)0.054：0.5：SHELSIMUSIZESPEC-r|SHELSIMUSIZESPEC-r|i.n0.04211.1-0.0541为注释指令，将光标放在原子或指令前面的列1上，然后键入十Enter)只有当您的原子或指令以大写字符开头时,这才育旨正常工作。(Inordertocommentoutinstructionsplacethecursoronthecolumn1precedingyouratomorinstructionandtype'rEnter'.Thisdoesonlyworkcorrectlyifyouratomorinstructionstartswithanuppercasecharacter.)AFIX区块荧光条(AFIXBlockHighlighter)AFIX区快荧光条高亮显示以,AFIXn'开头的AFIX区块。其中n大于0。AFIX区块以AFIX(T或HKLF结尾。若在关闭己打开的区块前打开了新的AFIXn区块，则AFIX区块荧光条的颜色将变为红色。AFIX区块内部的AFIX区块荧光条的正常颜色为深绿色。在AFIX5m、6m、7m、10m、11m或17+m区块内部，若被氢原子AFIX区块打断，颜色变成紫色。(TheAFIX-BlockHighlighterhighlightsAFIXblocksbeginningwith'AFIXn*.Wherenis>0.AFIXblockendswith'AFIXO'orHKLF.IfanewAFIXnblockisopenedbeforeanalreadyopenedblockisclosedthecoloroftheAFIX-BlockHighlighterchangesintored.ThenormalcolorofAFIX-BlockHighlighterinsideofanAFIX-Blockisdarkgreen.InsideofanAFIX5m,6m,7m,IOm,11mor17+mBlockthecolorcanchangeintopurpleifitisinteruptedbyahydrogenatomAFIXBlock.)PART区块荧光条(PARTBlockHighlighter)PART区块荧光条高亮显示编辑器文件中属于PARTn或n=0的原子。(ThePART-BlockHighlighterhighlightsregionsintheeditorfilewhereatomsbelongtoPARTnandn=0.)常见问题解答(FrequentlyAskedQuestions(FAQ))这个程序为何叫做ShelXle?(WhyisthisprogramcalledShelXle?)ShelXle这个名称可读作SHELXLEditor(SHELXL编辑器)，也可以读作作者SHELdrick和HiibschLE的姓氏。结尾的LE也是斯瓦比语的小写字母，表明这个程序(由斯瓦比语编写)只是对晶体学领域的微小贡献。(ThenameShelXlecanbereadasSHELXLEditororyoucanreadtherethesurnamesoftheauthorsSHELdrickandHiibschLE.TheendingLEisalsotheSwabiandiminutiveindicatingthatthisprogram(writenbyaSwabian)isonlyatinycutecontributiontothecrystallographicfield.)2.如何编译源代码？(Howtoco