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Pro:XRDCalculator:MyDrive%H+ : XRDCalculator%L Igor Prok7 : : ;S ;<{y:MyDrive:Users:jjw:Documents:Hobbies:Igor Pro:XRDCalculator XRDCalculatorMyDrive2Users/jjw/Documents/Hobbies/Igor Pro/XRDCalculator/ RecentWindows[Dialog Help.ihfDiffraction PatternHelp BrowserIgor Reference.ihfInstructionsXRD Input 4Misc_EndXOPState_Start`Data Browsererence.iGizmo Igor Reference.PeakFunctions2 ΀[4XOPState_End\!k Packages2A2@N! XRDCalculatorA2@N!T aoA37?lambdaZӼ?aoB37?xBKA?KBsA@sB@V_Flag?s@Dssplabel????*dhkl?s/>> /T>7>i[$>>R= /=R=o= =a?=y=q=v=U=t=`Ttwotheta1A?s/|{A} B.BKBeBB造BYB造BR*BBbgC,BB C;4CZAC`twotheta2A?s/KBBYBBVCqLCUCyvnCUC1 ^CvC^CULfC~CȖC`Iratio1A?s/>>>=.=6W=&=`Iratio2A?s/*>==<.<6W<&<`yn?ss`L s3hkl????&???@@@@@@@@@@@@@@@@@@@@@@@???@@@?@@@?@@@@@@@??@???@@@="fz?~`k.Iratio1o???>>L>>9==9==ى=9c=.=%I=6W=.:=&=`0Iratio2o??>*>=L==9<<9<<ى<9c<.<%I<6W<.:<&<`L ;ƪ3StructureDeltas????*????????????????????????????????twotheta1B?./|{A} B.BKBeBB造BYB造BR*BBbgC,BB C;4CZAC`twotheta2B?./KBBYBBVCqLCUCyvnCUC1 ^CvC^CULfC~CȖC`fIratio1B?./`aIratio2B?./` * d0TMW0RGIHInstructionsInstructionsInstructionstHHL Xg(HH(dh 01<2 0D<E$Normal < BHHHH$$t>Zp>> HHHHHHHHInstructions - Version 2.0  Graph  ;Vertical lines appear scaled by their hkl intensity value. @Black or blue (alloy) lines are the n=1 condition, red the n=2. 7The n=2 line is "co-added" to n=1 when overlap occurs. >Overlapping alloy lines are not co-added as with n=1 and n=2.  #The initial pattern is for FCC Fe.  )Pure Material (Alloy Checkbox UNCHECKED)  DThe input panel is used to change the crystal structure and lattice parameter for the material.  &Binary Alloy (Alloy Checkbox CHECKED)  DThe input panel is used to change the crystal structure and lattice 'parameter for each component (A or B).  8Change the composition of the alloy using the xB input.  General  >You can also change the x-ray wavelength, maximum I/Io scale, Cand start and end diffraction angles on the graph using the panel. ,The panel is a menu item under Misc:Panels. ZV T\`HTimes // Platform=Macintosh, IGORVersion=6.120, architecture=Intel Silent 101 // use | as bitwise or -- not comment. DefaultFont "Geneva" MoveWindow/P 982,89,1555,804 MoveWindow/C 19,643,659,761 OpenNotebook/N=Instructions/W=(664,259,1020,628)/J=51114 "Instructions" DiffractionPattern() XRDInput0() Window XRDInput0() : Panel PauseUpdate; Silent 1 // building window... NewPanel /K=1 /W=(665,117,948,233) as "XRD Input" ModifyPanel fixedSize=1, noEdit=1 SetDrawLayer UserBack DrawLine 2,57,280,57 TabControl SetAlloy,pos={6,1},size={100,20},proc=SetAlloy,tabLabel(0)="A" TabControl SetAlloy,value= 0 SetVariable thetastart,pos={25,89},size={100,19},proc=SetTwoTheta,title="|< [o]" SetVariable thetastart,fSize=12,limits={0,90,5},value= _NUM:10 SetVariable thetaend,pos={145,89},size={100,19},proc=SetTwoTheta,title=">| [o]" SetVariable thetaend,fSize=12,limits={10,360,5},value= _NUM:160 SetVariable intensity,pos={162,64},size={100,19},proc=UpdateIRatioScale,title="Max I/Io" SetVariable intensity,fSize=12,limits={0.1,1,0.1},value= _NUM:0.4 SetVariable lambda,pos={10,63},size={140,20},proc=UpdateAngles,title="\\F'Symbol' l\\F'Geneva' [nm]" SetVariable lambda,fSize=12 SetVariable lambda,limits={0,inf,0.01},value= root:Packages:XRDCalculator:lambda SetVariable ao,pos={127,29},size={150,19},proc=UpdateAngles,title="ao [nm]" SetVariable ao,fSize=12 SetVariable ao,limits={0,inf,0.01},value= root:Packages:XRDCalculator:aoA PopupMenu xstructure,pos={9,29},size={108,20},proc=ChangeStructure,title="Structure" PopupMenu xstructure,fSize=12,mode=2,popvalue="FCC",value= #"\"SC;FCC;BCC;\"" CheckBox alloyOn,pos={128,4},size={46,16},proc=TurnOnOffAlloy,title="Alloy" CheckBox alloyOn,fSize=12,value= 0 SetVariable setXB,pos={197,4},size={80,19},disable=1,proc=SetxB,title="xB" SetVariable setXB,fSize=12 SetVariable setXB,limits={0,1,0.1},value= root:Packages:XRDCalculator:xB EndMacro Window DiffractionPattern() : Graph PauseUpdate; Silent 1 // building window... String fldrSav0= GetDataFolder(1) SetDataFolder root:Packages:XRDCalculator: Display /W=(29,116,661,613) Iratio2A vs twotheta2A as "Diffraction Pattern" AppendToGraph Iratio1A vs twotheta1A AppendToGraph Iratio2B vs twotheta2B AppendToGraph Iratio1B vs twotheta1B SetDataFolder fldrSav0 ModifyGraph mode=1 ModifyGraph lSize=4 ModifyGraph rgb(Iratio2A)=(52428,1,1),rgb(Iratio1A)=(0,0,0),rgb(Iratio2B)=(52428,1,1) ModifyGraph rgb(Iratio1B)=(1,3,39321) ModifyGraph mirror=2 ModifyGraph font="Helvetica" ModifyGraph minor=1 ModifyGraph fSize=14 Label left "\\Z16\\[0I/I\\Bo\\M" Label bottom "\\Z16\\[02\\F'Symbol'Q\\]0 [\\S o \\M]" SetAxis left 0,0.4 SetAxis bottom 10,160 EndMacro S#pragma rtGlobals=1 // Use modern global access method. Menu "Misc" Submenu "Panels" "XRD Input",/Q,XRDInput() end end // Panel Function XRDInput() if (WinType("XRDInput")==0) ShowXRDPanel() CalculateTwoThetas() ChangeIntensities() UpdateGraph() else DoWindow/F XRDInput endif return 0 endmacro Function ShowXRDPanel() NewPanel/K=1/W=(665,117,948,233)/N=XRDInput as "XRD Input" ModifyPanel fixedSize=1, noEdit=1 SetDrawLayer UserBack DrawLine 2,57,280,57 TabControl SetAlloy,pos={6,1},size={100,20},proc=SetAlloy,tabLabel(0)="A" // controls affecting graph SetVariable thetastart,pos={25,89},size={100,19},proc=SetTwoTheta,title="|< [o]" SetVariable thetastart,fSize=12,limits={0,90,5},value= _NUM:10 SetVariable thetaend,pos={145,89},size={100,19},proc=SetTwoTheta,title=">| [o]" SetVariable thetaend,fSize=12,limits={10,360,5},value= _NUM:160 SetVariable intensity,pos={162,64},size={100,19},proc=UpdateIRatioScale,title="Max I/Io" SetVariable intensity,fSize=12,limits={0.1,1,0.1},value= _NUM:0.4 // controls affecting angles SetVariable lambda,pos={10,63},size={140,20},proc=UpdateAngles,title="\\F'Symbol' l\\F'Geneva' [nm]" SetVariable lambda,fSize=12 SetVariable lambda,limits={0,inf,0.01},value= root:Packages:XRDCalculator:lambda SetVariable ao,pos={127,29},size={150,19},proc=UpdateAngles,title="ao [nm]" SetVariable ao,fSize=12 SetVariable ao,limits={0,inf,0.01},value= root:Packages:XRDCalculator:aoA // controls affecting intensities PopupMenu xstructure,pos={9,29},size={108,20},proc=ChangeStructure,title="Structure" PopupMenu xstructure,fSize=12,mode=2,popvalue="FCC",value= #"\"SC;FCC;BCC;\"" CheckBox alloyOn,pos={128,4},size={34,16},title="Alloy",fSize=12 CheckBox alloyOn,value= 0, proc=TurnOnOffAlloy SetVariable setXB,pos={197,4},size={80,19},title="xB",fSize=12, proc=SetxB SetVariable setXB,limits={0,1,0.1},value=root:Packages:XRDCalculator:xB, disable=1 return 0 End Function SetAlloy(tca) : TabControl STRUCT WMTabControlAction &tca NVAR sA = root:Packages:XRDCalculator:sA NVAR sB = root:Packages:XRDCalculator:sB switch( tca.eventCode ) case 2: // mouse up switch(tca.tab) case 0: SetVariable ao,value= root:Packages:XRDCalculator:aoA PopupMenu xstructure,mode=sA break case 1: SetVariable ao,value= root:Packages:XRDCalculator:aoB PopupMenu xstructure,mode=sB break endswitch endswitch return 0 End // Functions to Change Graph Function UpdateGraph() variable Vo ControlInfo intensity SetAxis/W=DiffractionPattern left 0,V_value ControlInfo thetastart Vo = V_value ControlInfo thetaend SetAxis/W=DiffractionPattern bottom Vo, V_value return 0 end Function UpdateIRatioScale(sva) : SetVariableControl STRUCT WMSetVariableAction &sva switch( sva.eventCode ) case 1: // mouse up case 2: // Enter key case 3: // Live update SetAxis/W=DiffractionPattern left 0,sva.dval break endswitch return 0 End Function SetTwoTheta(sva) : SetVariableControl STRUCT WMSetVariableAction &sva switch( sva.eventCode ) case 1: // mouse up case 2: // Enter key case 3: // Live update GetAxis/W=DiffractionPattern/Q bottom strswitch(sva.ctrlName) case "thetastart": SetAxis/W=DiffractionPattern bottom sva.dval, V_max break case "thetaend": SetAxis/W=DiffractionPattern bottom V_min, sva.dval break endswitch break endswitch return 0 End // Functions to Change Angles Function UpdateAngles(sva) : SetVariableControl STRUCT WMSetVariableAction &sva switch( sva.eventCode ) case 1: // mouse up case 2: // Enter key case 3: // Live update CalculateTwoThetas() break endswitch return 0 End Function CalculateTwoThetas() NVAR lambda = root:Packages:XRDCalculator:lambda NVAR aoA = root:Packages:XRDCalculator:aoA NVAR aoB = root:Packages:XRDCalculator:aoB wave dhkl = root:Packages:XRDCalculator:dhkl wave hkl = root:Packages:XRDCalculator:hkl wave twotheta1A = root:Packages:XRDCalculator:twotheta1A wave twotheta2A = root:Packages:XRDCalculator:twotheta2A wave twotheta1B = root:Packages:XRDCalculator:twotheta1B wave twotheta2B = root:Packages:XRDCalculator:twotheta2B duplicate/FREE dhkl sintheta // component A dhkl = aoA/sqrt((hkl[p][0])^2+(hkl[p][1])^2+(hkl[p][2])^2) sintheta = lambda/(2*dhkl) twotheta1A = sintheta <= 1 ? (asin(sintheta)*(180/Pi)) : (90 + asin(sintheta-1)*(180/Pi)) twotheta1A*=2 sintheta = lambda/dhkl twotheta2A = sintheta <= 1 ? (asin(sintheta)*(180/Pi)) : (90 + asin(sintheta-1)*(180/Pi)) twotheta2A*=2 // component B dhkl = aoB/sqrt((hkl[p][0])^2+(hkl[p][1])^2+(hkl[p][2])^2) sintheta = lambda/(2*dhkl) twotheta1B = sintheta <= 1 ? (asin(sintheta)*(180/Pi)) : (90 + asin(sintheta-1)*(180/Pi)) twotheta1B*=2 sintheta = lambda/dhkl twotheta2B = sintheta <= 1 ? (asin(sintheta)*(180/Pi)) : (90 + asin(sintheta-1)*(180/Pi)) twotheta2B*=2 return 0 end // Functions to Change Intensities Function ChangeStructure(pa) : PopupMenuControl STRUCT WMPopupAction &pa NVAR sA = root:Packages:XRDCalculator:sA NVAR sB = root:Packages:XRDCalculator:sB switch( pa.eventCode ) case 2: // mouse up // pa.popNum: 0 - SC, 1 - FCC, 2 - BCC ControlInfo SetAlloy switch(V_value) case 0: // component A sA = pa.popNum break case 1: // component B sB = pa.popNum break endswitch ChangeIntensities() break endswitch return 0 End Function TurnOnOffAlloy(cba) : CheckBoxControl STRUCT WMCheckboxAction &cba switch( cba.eventCode ) case 2: // mouse up SetVariable setXB, disable=(cba.checked!=1) if (cba.checked) TabControl SetAlloy,tabLabel(1)="B", disable=0 else TabControl SetAlloy,tabLabel(1)="" endif ChangeIntensities() break endswitch return 0 End Function SetxB(sva) : SetVariableControl STRUCT WMSetVariableAction &sva NVAR xB = root:Packages:XRDCalculator:xB switch( sva.eventCode ) case 1: // mouse up case 2: // Enter key case 3: // Live update xB = sva.dval ChangeIntensities() break endswitch return 0 End Function ChangeIntensities() wave ir1A = root:Packages:XRDCalculator:Iratio1A wave ir2A = root:Packages:XRDCalculator:Iratio2A wave ir1B = root:Packages:XRDCalculator:Iratio1B wave ir2B = root:Packages:XRDCalculator:Iratio2B wave ir1o = root:Packages:XRDCalculator:Iratio1o wave ir2o = root:Packages:XRDCalculator:Iratio2o wave Str = root:Packages:XRDCalculator:StructureDeltas NVAR KA = root:Packages:XRDCalculator:KA NVAR KB = root:Packages:XRDCalculator:KB NVAR sA = root:Packages:XRDCalculator:sA NVAR sB = root:Packages:XRDCalculator:sB NVAR xB = root:Packages:XRDCalculator:xB ControlInfo AlloyOn if (V_value) KA = (1-xB) == 0 ? NaN : (1 - xB) KB = xB == 0 ? NaN : xB else KA = 1 KB = NaN endif ir1A=ir1o*Str[p][sA-1]*KA ir2A=ir2o*Str[p][sA-1]*KA ir1B=ir1o*Str[p][sB-1]*KB ir2B=ir2o*Str[p][sB-1]*KB return 0 End