Changeset 2606
- Timestamp:
- Dec 31, 2016 11:04:54 AM (6 years ago)
- Location:
- trunk/help
- Files:
-
- 2 edited
-
graphbar.jpg (modified) (previous)
-
gsasII.html (modified) (45 diffs)
Legend:
- Unmodified
- Added
- Removed
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trunk/help/gsasII.html
r2605 r2606 720 720 mso-fareast-theme-font:minor-fareast; 721 721 font-weight:bold;} 722 h2723 722 {mso-style-priority:9; 724 723 mso-style-unhide:no; … … 3169 3168 that can be selected, cut & pasted into a document. <o:p></o:p></span></p> 3170 3169 3171 <h3><a name= Tutorials><strong>Macintosh3170 <h3><a name=Mac><strong>Macintosh 3172 3171 notes</strong></a><strong>:<o:p></o:p></strong></h3> 3173 3172 … … 3201 3200 appropriate section of the Programmer's documentation</a>. 3202 3201 3203 <h3><a name=Programmers><strong>Programmers documentation</strong></a>< strong>:<o:p></o:p></strong></h3>3202 <h3><a name=Programmers><strong>Programmers documentation</strong></a></h3> 3204 3203 3205 3204 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The … … 3444 3443 files</a>)<o:p></o:p></span></li> 3445 3444 </ul> 3446 3447 <p class=MsoNormal style='margin-left:.5in'><strong><o:p> </o:p></strong></p> 3448 3449 <div class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 3450 style='mso-fareast-font-family:"Times New Roman"'> 3445 <P> 3451 3446 3452 3447 <hr size=2 width="100%" align=center> 3453 3454 </span></div>3455 3456 <div class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span3457 style='mso-fareast-font-family:"Times New Roman"'>3458 3459 3448 <hr size=2 width="100%" align=center> 3460 3449 3461 </span></div> 3462 3463 <h2 style='margin-left:.5in'><a name="Data_tree"></a><span style='mso-fareast-font-family: 3464 "Times New Roman"'>1. GSAS-II data tree<o:p></o:p></span></h2> 3450 <h2><a name="Data_tree"> 3451 1. Main GSAS-II data tree items</a></h2> 3465 3452 3466 3453 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 3467 "Times New Roman"'>This is a hierarchical view of the data items in your 3468 GSAS-II project (name.gpx). Clicking on any item in the tree opens a window 3454 "Times New Roman"'>The data tree shows contents of a GSAS-II project 3455 (which can be read or saved as a .gpx file) in a hierarchical view. 3456 Clicking on any item in the tree opens a window 3469 3457 where information in that item can be viewed or edited. For example, the <a 3470 3458 href="#Sample_Parameters">"Sample Parameters"</a> item under a ‘PWDR’ … … 3477 3465 can I do here?<o:p></o:p></span></h4> 3478 3466 3479 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 3480 "Times New Roman"'>The menus associated with this window provide access to many 3481 features of GSAS-II, as outlined below: <o:p></o:p></span></p> 3482 3483 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 3484 text-indent:-.25in;mso-list:l18 level1 lfo8'><![if !supportLists]><span 3485 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3486 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 3487 ‘<b style='mso-bidi-font-weight:normal'>File</b>’ – </p> 3488 3489 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3490 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3491 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3492 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3493 style='mso-bidi-font-weight:normal'>Open project…</b> - Open a previously saved 3494 GSAS-II project file (name.gpx). If you currently have a project file open, you 3495 are asked if it is OK to over write it; Cancel will cancel the process. <b 3496 style='mso-bidi-font-weight:normal'>NB</b>: you may open a backup <span 3497 class=SpellE>gpx</span> file (e.g. name.bak3.gpx) to recover a previous version 3498 of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>… 3499 to e.g. name.gpx to overwrite the current version. Otherwise you will get 3500 backups of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p> 3501 3502 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3503 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3504 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3505 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3506 style='mso-bidi-font-weight:normal'>Save project</b> – Save the current 3507 project. If a file name is shown after ‘Loaded Data:’ in the data tree<span 3508 style='mso-fareast-font-family:"Times New Roman"'>, it will be saved there. 3509 Otherwise, you will be prompted for a new name in a file dialog (you may change 3510 directory as well). If the file exists, you will be asked if it OK to 3511 overwrite.</span></p> 3512 3513 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3514 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3515 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3516 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3517 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Save 3518 As…</span></b><span style='mso-fareast-font-family:"Times New Roman"'> - Save 3519 the current project to a new file. A file dialog will be shown to enter the 3520 name (and change directory if desired). If the file exists, you will be asked 3521 if it OK to overwrite.</span></p> 3522 3523 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3524 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3525 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3526 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3527 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Close 3528 project</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 3529 Close the current project; you will be asked if you want to save it first.</span></p> 3530 3531 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3532 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3533 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 3534 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3535 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Exit</span></b><span 3536 style='mso-fareast-font-family:"Times New Roman"'> – Exit the GSAS-II program; 3537 if there is a current project you will be asked if you want to save it first. 3538 Pressing the red X in the upper right (Windows) also exits (no save option) 3539 GSAS-II; useful for escaping from GSAS-II if needed.</span></p> 3540 3541 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3542 auto;text-indent:-.25in;mso-list:l18 level1 lfo8'><![if !supportLists]><b 3543 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3544 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3545 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Menu 3546 ‘Data’ – <o:p></o:p></b></p> 3547 3548 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3549 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3550 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3551 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3552 style='mso-bidi-font-weight:normal'>Read image data… - </b>Read in 2-D powder 3553 diffraction images (multiple patterns can be selected). GSAS-II can read many 3554 different image file formats including MAR345 files, Quantum ADSC files, and 3555 tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these formats have 3556 data fields that should contain relevant information for the exposure (e.g. 3557 wavelength), these are rarely filled in correctly by the data acquisition 3558 software. Thus, you should have separately noted this information as it will be 3559 needed</p> 3560 3561 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3562 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3563 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3564 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3565 style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks…</b> - Read in a 3566 list of powder pattern peak positions as either a d-spacing table or a set of 2<span 3567 style='font-family:Symbol'>Q</span> positions; these can be used in GSAS-II 3568 powder pattern indexing. </p> 3569 3570 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3571 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3572 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3573 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3574 style='mso-bidi-font-weight:normal'>Sum powder data</b> – Form the sum of 3575 previously read powder patterns; each with a multiplier. Can be used to 3576 accumulate data, subtract background or empty container patterns, etc. Patterns 3577 used to form the sum must be of identical range and step size. Result is a new 3578 PWDR entry in the GSAS-II data tree.</p> 3579 3580 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3581 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3582 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3583 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3584 style='mso-bidi-font-weight:normal'>Sum image data</b> – Form the sum of previously 3585 read 2-D images; each with a multiplier. Can be used to accumulate data, 3586 subtract background or empty container patterns, etc. Images used to form the 3587 sum must be of identical size and source. Result is a new IMG entry in the 3588 GSAS-II data tree, and a GSAS-II image file is written for future use.</p> 3589 3590 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3591 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3592 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 3593 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3594 style='mso-bidi-font-weight:normal'>Add phase</b> – This begins the creation of 3595 a new phase in the data tree (under Phases). You are first prompted in a dialog 3596 box for a name to be assigned to the new phase. Then the <b style='mso-bidi-font-weight: 3597 normal'><a href="#General">General</a></b> tab is opened for this phase; you 3598 should first select the phase type, enter the space group symbol and then 3599 lattice parameters. Note that nonstandard space group symbols are permitted; 3600 there must be spaces between the axial fields (e.g. use ‘P n a 21’ not 3601 ‘Pna21’).</p> 3602 3603 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3604 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3605 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 3606 style='font:7.0pt "Times New Roman"'> 3607 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete 3608 phase</b> – This will remove a phase from the data tree. A dialog box will 3609 present the list of phases; pick one (or more) to delete.</p> 3610 3611 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3612 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3613 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 3614 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3615 style='mso-bidi-font-weight:normal'>Rename data</b> – This might be a bad idea!! 3616 Don’t use this unless the data to be renamed has not been used anywhere in 3617 GSAS-II, e.g. only rename freshly read data.</p> 3618 3619 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3620 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3621 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span 3622 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3623 style='mso-bidi-font-weight:normal'>Delete data</b> – This will remove an item 3624 from the data tree. A dialog box with a list of choices is presented.</p> 3625 3626 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3627 auto;text-indent:-.25in;mso-list:l18 level1 lfo8'><![if !supportLists]><span 3628 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 3629 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 3630 ‘<b style='mso-bidi-font-weight:normal'>Calculate</b>’ – </p> 3631 3632 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3633 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3634 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3635 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3636 style='mso-bidi-font-weight:normal'>Make new PDFs</b> – This creates the pair 3637 distribution function (PDF) controls for each powder pattern selected in the 3638 dialog box. See <b style='mso-bidi-font-weight:normal'><span style='color:#5B9BD5; 3639 mso-themecolor:accent1'><a href="#PDF_Controls">PDF Controls</a></span></b> for 3640 further directions.</p> 3641 3642 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3643 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3644 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3645 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3646 style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b> 3647 – This shows a dialog box with all the parameters for your project; those to be 3648 refined are flagged ‘True’, otherwise ‘False’. Blanks indicate parameters that 3649 are not refinable. The total number of refined parameters is also shown at the 3650 top of the list. The value of each parameter is also given. The parameter names 3651 are of the form ‘p:h:name:id’ where ‘p’ is the phase index, ‘h’ is the 3652 histogram index and ‘id’ is the item index (if needed). Indexes all begin with 3653 ‘0’ (zero). Note that for atom positions the value is not a refinable 3654 parameter, but the shift in the value is. Position names are, e.g. ‘<span 3655 class=GramE>0::</span>Ax:0’ for the x-position of the zeroth atom in the zeroth 3656 phase while shift names have a ‘d’ in then, e.g. ‘0::dAx:0’. Press the window 3657 exit button to exit this dialog box.</p> 3658 3659 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3660 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3661 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3662 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3663 style='mso-bidi-font-weight:normal'>Refine</b> – This performs the refinement 3664 (Pawley/Rietveld or single crystal) according to the controls set in the <b 3665 style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b> data 3666 tree item.</p> 3667 3668 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3669 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3670 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3671 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3672 style='mso-bidi-font-weight:normal'>Sequential refine</b> – This starts a 3673 sequential refinement with the data sets selected in the <b style='mso-bidi-font-weight: 3674 normal'><a href="#Controls">Controls</a></b> data tree item.</p> 3675 3676 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3677 auto;text-indent:-.25in;mso-list:l18 level1 lfo8'><![if !supportLists]><span 3678 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 3679 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 3680 ‘<b style='mso-bidi-font-weight:normal'>Import</b>’ – A sub menu appears with 3681 choices for import of data. Each entry when selected with the mouse shows 3682 further submenus with specific imports that are available. Any of these files 3683 can be accessed from a zip file.</p> 3684 3685 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3686 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3687 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3688 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3689 style='mso-bidi-font-weight:normal'>Phase - </b></p> 3690 3691 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3692 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><span 3693 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3694 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3695 style='mso-bidi-font-weight:normal'>from <span class=GramE>GSAS .EXP</span> 3696 file - </b>This reads one phase from a GSAS experiment file (name.EXP). The 3697 file name is found in a directory dialog; you can change directories as needed. 3698 Only .EXP (or .exp) file names are shown. If the selected file has more than one 3699 phase, a dialog is shown with the choices; only one can be chosen. If you want 3700 more than one, redo the <b style='mso-bidi-font-weight:normal'>Import/Phase/from 3701 GSAS .EXP file</b> command. After selecting a phase, a dialog box is shown with 3702 the proposed phase name. You can change it if desired.</p> 3703 3704 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3705 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><span 3706 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3707 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3708 style='mso-bidi-font-weight:normal'>from PDB file</b> - This reads the 3709 macromolecular phase information from a Protein Data Base file (name.PDB or 3710 name.ENT). The file name is found in a directory dialog; you can change 3711 directories as needed. Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT 3712 (or .<span class=SpellE>ent</span>) file names are shown. Be careful that the 3713 space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II 3714 conventions (e.g. with spaces between axial fields). A dialog box is shown with 3715 the proposed phase name. You can change it if desired.</p> 3716 3717 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3718 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><span 3719 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 3720 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3721 style='mso-bidi-font-weight:normal'>from CIF file</b> This reads one phase from 3722 a Crystallographic Information File (name.CIF). The file name is found in a 3723 directory dialog; you can change directories as needed. Only .CIF (or .<span 3724 class=SpellE>cif</span>) file names are shown. If the selected file has more 3725 than one phase, a dialog is shown with the choices; only one can be chosen. If 3726 you want more than one, redo the <b style='mso-bidi-font-weight:normal'>Import/Phase/from 3727 CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> command. After 3728 selecting a phase, a dialog box is shown with the proposed phase name. You can 3729 change it if desired.</p> 3730 3731 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3732 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><span 3733 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 3734 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3735 style='mso-bidi-font-weight:normal'>from GSAS-II <span class=SpellE>gpx</span> 3736 file</b> This reads one phase from a GSAS-II project file (<span class=SpellE>name.gpx</span>). 3737 The file name is found in a directory dialog; you can change directories as 3738 needed. Only .<span class=SpellE>gpx</span> (or .GPX) file names are shown. If 3739 the selected file has more than one phase, a dialog is shown with the choices; 3740 only one can be chosen. If you want more than one, redo the <b 3741 style='mso-bidi-font-weight:normal'>Import/Phase/from GSAS-II <span 3742 class=SpellE>gpx</span> file</b> command. After selecting a phase, a dialog box 3743 is shown with the proposed phase name. You can change it if desired.</p> 3744 3745 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3746 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><span 3747 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3748 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3749 style='mso-bidi-font-weight:normal'>guess format from file </b>This attempts to 3750 read one phase from a file trying the formats as described above.</p> 3751 3752 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3753 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><b 3754 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3755 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3756 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Powder 3757 Data </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in the 3758 GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as ‘PWDR file 3759 name’.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3760 3761 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.7in;mso-add-space: 3762 auto;text-indent:0in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3763 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3764 style='font:7.0pt "Times New Roman"'> 3765 </span></span></span><![endif]>Note that it is possible to apply corrections to 3766 the 2-theta, intensity or weight values by creating a adding Python command(s) 3767 to the instrument (.instprm) parameter with a variable named CorrectionCode. 3768 See the CorrectionCode.instprm.sample file provided in the GSAS-II source 3769 directory for an example of how this is done. </p> 3770 3771 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3772 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3773 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3774 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3775 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 3776 CIF file </b>This reads one powder pattern (histogram) from a Crystallographic 3777 Information File (<span class=SpellE>name.CIF</span>). The file name is found 3778 in a directory dialog; you can change directories as needed. <span class=GramE>Only 3779 .CIF</span> (or .<span class=SpellE>cif</span>) file names are shown.; only one 3780 can be chosen. If you want more than one, redo the <b style='mso-bidi-font-weight: 3781 normal'>Import/Powder Data/from CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> 3782 command. <b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3783 3784 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3785 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3786 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3787 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3788 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 3789 GSAS-II <span class=SpellE>gpx</span> file</b> This reads powder patterns from 3790 a previously created GSAS-II <span class=SpellE>gpx</span> project file. If the 3791 selected file has more than one powder pattern, a dialog is shown with the 3792 choices; one or more can be selected. It will ask for an appropriate instrument 3793 parameter file to go with the selected powder data sets. <b style='mso-bidi-font-weight: 3794 normal'><o:p></o:p></b></p> 3795 3796 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3797 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3798 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3799 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3800 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 3801 GSAS file </b>This reads powder patterns (histograms) from the defined GSAS 3802 format powder data files. GSAS file types STD, ESD, FXY and FXYE are 3803 recognized. Neutron TOF data with a ‘TIME-MAP’ are also recognized. The file 3804 names are found in a directory dialog; you can change directories as needed. If 3805 the selected files have more than one powder pattern, a dialog is shown with 3806 the choices. <b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3807 3808 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3809 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3810 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3811 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 3812 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from <span 3813 class=SpellE>Topas</span> <span class=SpellE>xye</span> file </b>This reads 3814 powder patterns (histograms) from the defined <span class=SpellE>topas</span> <span 3815 class=SpellE>xye</span> format powder data files. This format is a simple 3816 3-column (2-theta, intensity & sig) text file. The file names are found in 3817 a directory dialog; you can change directories as needed. <b style='mso-bidi-font-weight: 3818 normal'><o:p></o:p></b></p> 3819 3820 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3821 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><span 3822 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3823 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3824 style='mso-bidi-font-weight:normal'>guess format from file </b>This attempts to 3825 read one powder diffraction pattern (histogram) from a file trying the formats 3826 as described above.</p> 3827 3828 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3829 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><b 3830 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3831 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3832 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure 3833 Factor – </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in 3834 the GSAS-II<b style='mso-bidi-font-weight:normal'> </b>data tree as ‘HKLF file 3835 name’.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3836 3837 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3838 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3839 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3840 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3841 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 3842 F**2 HKL file </b>This reads structure factors (as F**2) and sig(F**2) from a 3843 SHELX <span class=GramE>format .<span class=SpellE>hkl</span></span> file. The 3844 file names are found in a directory dialog; you can change directories as 3845 needed. You must know this is the content of this file as it will have no 3846 internal indication of its contents.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3847 3848 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3849 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3850 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3851 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3852 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 3853 F HKL file</b> This reads structure factors (as F) and sig(F) from a SHELX <span 3854 class=GramE>format .<span class=SpellE>hkl</span></span> file. The file names 3855 are found in a directory dialog; you can change directories as needed. You must 3856 know this is the content of this file as it will have no internal indication of 3857 its contents.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3858 3859 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3860 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3861 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3862 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3863 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 3864 CIF file</b> This reads structure factors (as F**2 or F) and <span class=GramE>sig(</span>F**2 3865 or F) from a .CIF (or .<span class=SpellE>cif</span>) or .FCF (or .<span 3866 class=SpellE>fcf</span>) format file. The file names are found in a directory 3867 dialog; you can change directories as needed. The internal structure of this 3868 file indicates in which form the structure factors are used.<b 3869 style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3870 3871 <p class=MsoListParagraphCxSpMiddle style='margin-left:2.0in;mso-add-space: 3872 auto;text-indent:-.25in;mso-list:l18 level3 lfo8;tab-stops:list 1.5in'><![if !supportLists]><b 3873 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3874 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 3875 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>guess 3876 format from file</b> This attempts to read one set of single crystal structure 3877 factors from a file trying the formats as described above. One should not use 3878 this for SHELX format files as the form of the structure factors is not 3879 indicated from within the file.<b style='mso-bidi-font-weight:normal'><o:p></o:p></b></p> 3880 3881 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 3882 auto;text-indent:-.25in;mso-list:l18 level1 lfo8'><![if !supportLists]><span 3883 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3884 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 3885 ‘<b style='mso-bidi-font-weight:normal'>Export</b>’ –</p> 3886 3887 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3888 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3889 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3890 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3891 style='mso-bidi-font-weight:normal'>Export Powder Patterns…</b> - not yet 3892 implemented</p> 3893 3894 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3895 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3896 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3897 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3898 style='mso-bidi-font-weight:normal'>Export All Peak Lists…</b> - This writes 3899 the contents of the Peak List for all PWDR data onto a simple text file. There 3900 will be a heading for each PWDR GSAS-II tree item and columns of values for 3901 position, intensity, sigma and gamma follow.</p> 3902 3903 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3904 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3905 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3906 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3907 style='mso-bidi-font-weight:normal'>Export HKLs…</b> - not yet implemented</p> 3908 3909 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3910 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3911 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3912 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3913 style='mso-bidi-font-weight:normal'>Export PDF…</b> - This writes two simple 3914 text files name.gr and <span class=SpellE>name.sq</span> containing g(r) and 3915 s(q), respectively as 2 columns of data; a header on each indicated the source 3916 file name and the column headings. The name comes from the PDF entry in the 3917 GSAS-II data tree.</p> 3918 3919 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 3920 auto;text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3921 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 3922 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3923 style='mso-bidi-font-weight:normal'>Export Phase…</b> - not yet implemented</p> 3924 3925 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; 3926 text-indent:-.25in;mso-list:l18 level2 lfo8'><![if !supportLists]><span 3927 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 3928 style='font:7.0pt "Times New Roman"'> 3929 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Export 3930 CIF…</b> - not yet implemented</p> 3931 3932 <div class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 3933 style='mso-fareast-font-family:"Times New Roman"'> 3467 <p class=MsoNormal style='margin-left:.5in'> 3468 The menus associated with this window provide access to many 3469 features of GSAS-II. They do not change and are described below as the 3470 <A href="#main_menu">main menu commands</a> section.</p> 3934 3471 3935 3472 <hr size=2 width="100%" align=center> 3936 3937 </span></div>3938 3939 <div class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span3940 style='mso-fareast-font-family:"Times New Roman"'>3941 3942 3473 <hr size=2 width="100%" align=center> 3943 3474 3944 </span></div> 3945 3946 <h2 style='margin-left:.5in'><a name="Data_Frame"><span style='mso-fareast-font-family: 3475 <h2><a name="Data_Frame"><span style='mso-fareast-font-family: 3947 3476 "Times New Roman"'>2. GSAS-II Data Editing Window</span></a><span 3948 3477 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h2> … … 3952 3481 Window, depending on which section of the <a href="#Data_tree">data tree</a> is 3953 3482 selected. For example, clicking on the "Notebook" entry of the tree 3954 brings up the Notebook editing window described below. <o:p></o:p></span></p> 3955 3956 <h4 style='margin-left:.5in'><a name=Notebook><span style='mso-fareast-font-family: 3957 "Times New Roman"'>Notebook</span></a><span style='mso-fareast-font-family: 3958 "Times New Roman"'><o:p></o:p></span></h4> 3483 brings up the Notebook editing window, as described below in the 3484 <a name="#Data_tree">data tree</a> sections. 3485 3486 <o:p></o:p></span></p> 3487 3488 <hr size=2 width="100%" align=center> 3489 <hr size=2 width="100%" align=center> 3490 <h2><span><a name=Plots><span 3491 style='mso-fareast-font-family:"Times New Roman"'>3. GSAS-II Plots Window</span></a></span><span 3492 style='mso-bookmark:Plots'></span><span><span 3493 style='mso-fareast-font-family:"Times New Roman";font-weight:normal'> </span></span><span 3494 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='mso-fareast-font-family: 3495 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h2> 3496 3497 <p class=MsoNormal style='margin-left:.5in'><span><span 3498 style='mso-fareast-font-family:"Times New Roman"'>This window presents all the 3499 graphical material as a multipage tabbed set of plots utilizing the matplotlib 3500 python package. Each page has a tool with the 3501 controls<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 3502 none;text-underline:none'><o:p></o:p></span></span></span></span></p> 3503 3504 <p class=MsoNormal style='margin-left:.5in'><img border=1 width="80%" 3505 src=graphbar.jpg alt="toolbar on plots"></p> 3506 3507 <p class=MsoNormal style='margin-left:.5in'><span><span 3508 style='mso-fareast-font-family:"Times New Roman"'>The first nine icons 3509 are named: <b 3510 style='mso-bidi-font-weight:normal'>Home</b>, <b style='mso-bidi-font-weight: 3511 normal'>Back</b>, <b style='mso-bidi-font-weight:normal'>Forward</b>, <b 3512 style='mso-bidi-font-weight:normal'>Pan</b>, <b style='mso-bidi-font-weight: 3513 normal'>Zoom</b>, <b style='mso-bidi-font-weight:normal'>Save</b>, <B>Key Press</B> and <b 3514 style='mso-bidi-font-weight:normal'>Help</b>, respectively. The 3515 remainder move or rescale the plot. <span 3516 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 3517 text-underline:none'><o:p></o:p></span></span></span></span></p> 3518 <DL style='margin-left:0.5in'> 3519 <DT><B>Home</B><DD>returns the plot to the initial scaling 3520 <DT><B>Back</B><DD>returns the plot to the previous scaling 3521 <DT><B>Forward</B><DD>reverses the action in the previous press(es) of the Back button 3522 <DT><B>Pan</B><DD>allows you to control panning across the plot (press left mouse button) and zooming (press right mouse button), 3523 <DT><B>Zoom</B><DD>allows you to select a portion of the plot (press right mouse button & drag for zoom box) for the next plot. 3524 <DT><B>Save</B><DD>allows you to save the currently displayed plot in 3525 one of several graphical formats suitable for printing or insertion 3526 in a document. 3527 <DT><B>Key Press</B><DD>Shows a menu of key press commands that can be 3528 used to interact with the plot. These actions can be initiated from 3529 the menu. 3530 <DT><B>Help</B><DD>accesses GSASII help on the specific plot type. 3531 <DT><B>{less than}</B><DD>Shifts the plot to the left, relative to the axes 3532 <DT><B>{greater than}</B><DD>Shifts the plot to the right, relative to the axes 3533 <DT><B>{up arrow}<DD></B>Shifts the plot up, relative to the axes 3534 <DT><B>{down arrow}<DD></B>Shifts the plot down, relative to the axes 3535 <DT><B>{less than}+{greater than}</B><DD>Zooms in on the 3536 plot (magnifies) along the horizontal (x) direction to show more details. 3537 <DT><B>{greater than}+{less than}</B><DD>Zooms out on the 3538 plot (demagnifies) along the horizontal (x) direction. 3539 <DT><B>{up arrow}/{down arrow}</B><DD>Zooms in on the 3540 plot (magnifies) along the vertical (y) direction to show more details. 3541 <DT><B>{down arrow}/{up arrow}</B><DD>Zooms out on the 3542 plot (demagnifies) along the vertical (y) direction. 3543 </DL> 3544 3545 <p class=MsoNormal style='margin-left:.5in'> 3546 Below the toolbar may be a 3547 status bar that on the left may show either an instruction for a keyed input or 3548 a pull down selection of keyed input; on the right may be displayed position 3549 dependent information that is updated as the mouse is moved over the plot 3550 region.</p> 3551 3552 <hr size=2 width="100%" align=center> 3553 <hr size=2 width="100%" align=center> 3554 3555 <h2><a name="main_menu"></a><span style='mso-fareast-font-family: 3556 "Times New Roman"'>4. Main GSAS-II menu commands<o:p></o:p></span></h2> 3557 <OL style='margin-left:.5in'> 3558 <LI>Menu <B>File</B> 3559 <DL style='margin-left:.2in'> 3560 <DT><b>Open project…</b> 3561 <DD>Open a previously saved GSAS-II project file 3562 ({project}.gpx). If you currently have a project file open, you 3563 are asked if it is OK to overwrite it; Cancel will cancel the 3564 read process. 3565 <P>Note that as files are saved, copies of the previous version 3566 are saved as backup files, named as {project}.bak{<i>i</i>}.gpx, 3567 where <i>i</i> starts as 0 and is increased after each save 3568 operation. 3569 NB: you may open a backup .gpx file (e.g. name.bak3.gpx) to return 3570 to a previous version of your project, but if you do so, it is 3571 best to immediately use the <b'>Save As...</b> menu command (you 3572 may wish to use name.gpx to overwrite the current version or 3573 select a new name.) If you forget specify a project name, then 3574 name.bak3 will be considered the project name and backups will 3575 then be named name.bak3.bak0.gpx, etc.</p> 3576 <DT><b>Save project</b> 3577 <DD>Save the current project. If this is a new project that has not 3578 yet been saved, you will be prompted for a new name in a file 3579 dialog (you may optionally change the directory in that 3580 dialog). If the file exists, you will be asked if it OK to 3581 overwrite it. Once a file name has been used to read or save a 3582 project, the name is shown 3583 after ‘Loaded Data:’ in the first item in the data tree. 3584 <DT><b>Save Project as...</b> 3585 <DD>Save the current project in a 3586 specified project file. You will be prompted for a new name in a file 3587 dialog (you may optionally change the directory in that 3588 dialog). If the file exists, you will be asked if it OK to 3589 overwrite it. 3590 <DT><b>New Project</b> 3591 <DD>Discards any changes made to the current project since the 3592 last save and creates a new empty project. 3593 <DT><b>Preferences</b> 3594 <DD>Provides access to GSAS-II configuration settings, as 3595 described in the <a href=#Preferences>Configuration 3596 Variables</a> section. 3597 <DT><b>Quit</b> 3598 <DD>Exit the GSAS-II program. Discards any changes made to the current project since the 3599 last save. You can also exit GSAS-II by pressing the red X in 3600 the upper right (Windows) or left (Mac). 3601 </DL> 3602 3603 <LI>Menu <B>Data</B> 3604 <DL style='margin-left:.2in'> 3605 <DT><b>Read Powder Pattern Peaks…</b> 3606 <DD>Read in a list of powder pattern peak positions as either a 3607 d-spacing table or a set of 2theta positions; these can be used 3608 in GSAS-II powder pattern indexing. 3609 <DT><b>Sum powder data</b> 3610 <DD>Form the sum of 3611 previously read powder patterns; each with a multiplier. Can be used to 3612 accumulate data, subtract background or empty container patterns, etc. Patterns 3613 used to form the sum must be of identical range and step size. Result is a new 3614 PWDR entry in the GSAS-II data tree. 3615 <DT><b>Sum image data</b> 3616 <DD>Form the sum of previously 3617 read 2-D images; each with a multiplier. Can be used to accumulate data, 3618 subtract background or empty container patterns, etc. Images used to form the 3619 sum must be of identical size and source. Result is a new IMG entry in the 3620 GSAS-II data tree, and a GSAS-II image file is written for future use. 3621 <DT><b>Add new phase </b> 3622 <DD>This begins the creation of a new phase in the data tree 3623 (under Phases). You are first prompted in a dialog box for a 3624 name to be assigned to the new phase. Then the Phase/<a 3625 href="#General">General</a></b> tab is opened for this phase, 3626 where you should first select the phase type, the enter the 3627 space group symbol and then the lattice parameters. 3628 <BR>Note that nonstandard space group symbols are permitted; 3629 space group names must have spaces between the axial fields 3630 (e.g. use ‘P n a 21’ not ‘Pna21’). 3631 <DT><b>Delete data</b> 3632 <DD>This will remove a phase from the data tree. A dialog box will 3633 present the list of phases; pick one (or more) to delete. 3634 <DT><b>Rename data</b> 3635 <DD>Rename a histogram entry. This should only be done before the 3636 histogram is used in any phases: e.g. only rename data 3637 immediately after reading. 3638 <DT><b>Delete data</b> 3639 <DD>This will remove an item from the data tree. A dialog box with 3640 a list of choices for histograms is presented. Do not remove 3641 histograms that are used in phases. 3642 </DL> 3643 3644 <LI>Menu <B>Calculate</B> 3645 <DL style='margin-left:.2in'> 3646 <DT><b>Make new PDFs</b> 3647 <DD>This creates the pair distribution function (PDF) controls for 3648 each powder pattern selected in the dialog box. See <b><a 3649 href="#PDF_Controls">PDF Controls</a></b> for further directions. 3650 <DT><b>View LS parms</b> 3651 <DD>This shows a dialog box with all the parameters for your 3652 project; those to be refined are flagged ‘True’, otherwise 3653 ‘False’. Blanks indicate parameters that are not refinable. The 3654 total number of refined parameters is also shown at the top of the 3655 list. The value of each parameter is also given. The parameter names 3656 are of the form ‘p:h:name:id’ where ‘p’ is the phase index, ‘h’ is 3657 the histogram index and ‘id’ is the item index (if needed). Indexes 3658 all begin with ‘0’ (zero). Note that for atom positions the value is 3659 not a refinable parameter, but the shift in the value is. Position 3660 names are, e.g. ‘0::Ax:0’ for the x-position of the 0th atom in 3661 the 0th phase while shift names have a ‘d’ in then, 3662 e.g. ‘0::dAx:0’. Press the window exit button to exit this dialog box. 3663 <DT><b>Refine</b> 3664 <DD>This performs the refinement (Pawley/Rietveld or single 3665 crystal) according to the controls set in the <b><a 3666 href="#Controls">Controls</a></b> data tree item. 3667 <DT><b>Sequential refine</b> 3668 <DD>This starts a sequential refinement with the data sets 3669 selected in the <b><a href="#Controls">Controls</a></b> data tree 3670 item. 3671 </DL> 3672 3673 <LI>Menu <B>Import</B> 3674 <P>GSAS-II uses separate routines to read in information from external 3675 files that can be created and customized easily. See the GSAS-II 3676 Import Modules section of the <a 3677 href=#Programmers><strong>Programmers documentation</strong></a> for 3678 more information on this. Since it is easy to support new formats, 3679 the documentation below may not list all supported formats. 3680 <DL style='margin-left:.2in'> 3681 <DT><b>Image</b> 3682 <DD>Read in 2-D powder diffraction images (multiple 3683 patterns can be selected). A sub menu appears with choices for 3684 import of data. Each entry when selected with the mouse shows 3685 further submenus with specific imports that are available. Any of 3686 these files can be accessed from a zip file. GSAS-II can read many 3687 different image file formats including MAR345 files, Quantum ADSC 3688 files, and tiff files from Perkin-Elmer, Pilatus, and GE. Although 3689 many of these formats have data fields that should contain relevant information 3690 for the exposure (e.g. wavelength), these are rarely filled in 3691 correctly by the data acquisition software. Thus, you should have 3692 separately noted this information as it will be needed 3693 <DT><b>Phase</b> 3694 <DD>Creates a new phase by reading unit cell/symmetry/atom 3695 coordinate information. GSAS-II can read information from a number 3696 of different format files including: 3697 <DL> 3698 <DT>GSAS .EXP 3699 <DD>This reads one phase from a (old) GSAS experiment file 3700 (name.EXP). The file name is found in a directory dialog; you can 3701 change directories as needed. Only .EXP (or .exp) file names are 3702 shown. If the selected file has more than one phase, a dialog is 3703 shown with the choices; only one can be chosen. If you want more 3704 than one, redo this command. After selecting a phase, a dialog box 3705 is shown with the proposed phase name. You can change it if desired. 3706 <DT>PDB file 3707 <DD>This reads the macromolecular phase information from a 3708 Protein Data Base file (name.PDB or name.ENT). The file name is 3709 found in a directory dialog; you can change directories as 3710 needed. Only .PDB (or .pdb) or .ENT (or .ent) file names are 3711 shown. Be careful that the space group symbol on the ‘CRYST1’ record 3712 in the PDB file follows the GSAS-II conventions (e.g. with spaces 3713 between axial fields). A dialog box is shown with the proposed phase 3714 name. You can change it if desired. 3715 <DT>CIF file 3716 <DD>This reads one phase from a Crystallographic Information 3717 File ({name}.CIF (or .cif). The file name is found in a directory 3718 dialog; you can change directories as needed. If the selected file 3719 has more than one phase, a dialog is shown with the choices; only 3720 one can be chosen. If you want more than one, redo this 3721 command. After selecting a phase, a dialog box is shown with the 3722 proposed phase name. You can change it if desired. 3723 <DT>GSAS-II .gpx file 3724 <DD>This reads one phase from a GSAS-II project file 3725 ({name}.gpx). The file name is found in a directory dialog; you can 3726 change directories as needed. If the selected file has more 3727 than one phase, a dialog is shown with the choices; If you 3728 want more than one, redo this command. 3729 After selecting a phase, a dialog box is shown with the 3730 proposed phase name. You can change it if desired. 3731 <DT>guess format from file 3732 <DD>This attempts to read one phase from a file trying the 3733 formats as described above. On occasion, this command may 3734 not succeed in correctly determining a file format. If it fails, 3735 retry by selecting the correct format from the list. 3736 </DL> 3737 <DT><b>Powder Data</b> 3738 <DD>Reads a powder diffraction data set in a variety of 3739 formats. Results are placed in the GSAS-II data tree as ‘PWDR file 3740 name'. Information needed for processing a powder diffraction data 3741 set, such as data type, calibration constants (such as wavelength) 3742 and default profile parameters are read from a separate file, either 3743 a (old) GSAS instrument parameter file (usually .prm, .ins or .inst 3744 extension) or a new GSAS-II .instparm file. 3745 <P>Note that it is possible to apply corrections to the 2-theta, 3746 intensity or weight values by creating a adding Python command(s) to 3747 the instrument (.instprm) parameter with a variable named 3748 CorrectionCode. See the <tt>CorrectionCode.instprm.sample</tt> file 3749 provided in the GSAS-II source directory for an example of how this 3750 is done. 3751 <DL> 3752 <DT>CIF file 3753 <DD>This reads one powder pattern (histogram) from a Crystallographic 3754 Information File ({name}.CIF). The file name is found in a directory 3755 dialog; you can change directories as needed. Only one .cif can be 3756 chosen. If you want more than one, redo this command. 3757 <DT>GSAS-II .gpx file 3758 <DD>This reads powder patterns from a previously created 3759 GSAS-II <span class=SpellE>gpx</span> project file. If the selected 3760 file has more than one powder pattern, a dialog is shown with the 3761 choices; one or more can be selected. It will ask for an appropriate 3762 instrument parameter file to go with the selected powder data sets. 3763 <DT>GSAS .fxye files 3764 <DD>This reads powder patterns (histograms) from the defined GSAS 3765 format powder data files. GSAS file types STD, ESD, FXY and FXYE are 3766 recognized. Neutron TOF data with a ‘TIME-MAP’ are also 3767 recognized. The file names are found in a directory dialog; you can 3768 change directories as needed. If the selected files have more than 3769 one powder pattern, a dialog is shown with the choice(s). 3770 <DT>TOPAS .xye files. 3771 <DD>This format is a simple 3-column (2-theta, intensity 3772 & sig) text file. The file names are found in a directory 3773 dialog; you can change directories as needed. 3774 <DT>guess format from file 3775 <DD>This attempts to read one data set from a file trying the 3776 formats as described above. On occasion, this command may 3777 not succeed in correctly determining a file format. If it fails, 3778 retry by selecting the correct format from the list. 3779 </DL> 3780 <DT><b>Structure Factor</b> 3781 <DD>Reads single crystal input from a variety of file 3782 types. Results are placed in the GSAS-II data tree as ‘HKLF file name’ 3783 <DL> 3784 <DT>F**2 HKL file 3785 <DD>This reads squared structure factors (as F**2) and sig(F**2) from a 3786 SHELX format .hkl file. The file names are found in a 3787 directory dialog; you can change directories as needed. You must 3788 know the file contains structure factors (as F**2) as the file 3789 itself has no internal indication of this. 3790 <DT>F HKL file 3791 <DD>This reads structure factors (as F) and sig(F) from a 3792 SHELX format .hkl file. The file names are found in a 3793 directory dialog; you can change directories as needed. You must 3794 know the file contains structure factors (as F values) as the file 3795 itself has no internal indication of this. 3796 <DT>CIF file 3797 <DD>This reads structure factors (as F**2 or F) and 3798 sig(F**2 or F) from a .CIF (or .cif) or .FCF (or .fcf) format 3799 file. The file names are found in a directory dialog; you can change 3800 directories as needed. The internal structure of this file indicates 3801 in which form the structure factors are used. 3802 <DT>guess format from file 3803 <DD>This attempts to read one data set from a file trying the 3804 formats as described above. However, since it cannot be 3805 determined if SHELX format .hkl contaings F or F**2 values, do not 3806 use this command for those files. On occasion, this command may 3807 not succeed in correctly determining a file format. If it fails, 3808 retry by selecting the correct format from the list. 3809 </DL> 3810 <DT><b>Small Angle Data</b> 3811 <DD>Reads small angle scattering data from files. At present these 3812 formats are not documented; See the importer routines (file 3813 <tt>.../GSASII/imports/G2sad_xye.py</tt>) for more details. 3814 </DL> 3815 3816 <LI>Menu <B>Export</B> 3817 <P>GSAS-II uses separate routines to write out files with 3818 information information inside GSAS-II. These routines can be 3819 created and customized easily. See the GSAS-II Export Modules 3820 section of the <a href=#Programmers><strong>Programmers 3821 documentation</strong></a> for more information on this. Since it is 3822 easy to support new formats, the documentation below may not list 3823 all supported formats. 3824 <DL style='margin-left:.2in'> 3825 <DT><b>Entire project as</b> 3826 <DD>At present the only supported format for a project is a Full CIF 3827 file. This brings up a separate window where information such as 3828 ranges for bond distances and angles can be selected. 3829 <DT><b>Phase as</b> 3830 <DD>Phases can be exported in a variety of formats including a 3831 simplified CIF file that contains only the unit cell, symmetry and 3832 coordinates. 3833 <DT><b>Powder data as</b> 3834 <DD>Powder data can be exported in number of formats. Note that 3835 this menu can also be used to export reflection lists from Rietveld 3836 and Pawley fits. 3837 <DT><b>Single crystal data as</b> 3838 <DD>Single crystal reflection lists can be exported as text files 3839 or as a simplified CIF file that contains only structure factors. 3840 <DT><b>Image data</b> 3841 <DD>This exports selected images as a portable networks graphics format 3842 (PNG) file. Alternately, the image controls and masks can be written 3843 for selected images. If strain analysis has been performed on 3844 images, the results can also be exported here as a spreadsheet 3845 (.csv file). 3846 <DT><b>Maps as </b> 3847 <DD>Fourier maps can be exported here. 3848 <DT><b>Export all Peak Lists...</b> 3849 <DD>This allows peak lists from selected powder histograms to be written 3850 to a simple text file. There will be a heading for each PWDR GSAS-II 3851 tree item and columns of values for position, intensity, sigma and 3852 gamma follow. 3853 <DT><b>Export HKLs</b> 3854 <DD>This allows single crystal reflection lists from selected 3855 histograms to be written to a file. 3856 <DT><b>Export PDF...</b> 3857 <DD>This allows computed PDFs peak lists from selected histograms 3858 to be written as two simple text files, {name}.gr and {name}.sq, 3859 containing g(r) and s(q), respectively as 2 columns of data; a 3860 header on each indicated the source file name and the column 3861 headings. The file name comes from the PDF entry in the GSAS-II data tree. 3862 </DL> 3863 </OL> 3864 3865 <hr size=2 width="100%" align=center> 3866 <hr size=2 width="100%" align=center> 3867 3868 <h2><a name="Data_tree_items">5. GSAS-II data tree items</a></h2> 3869 3870 <h4 style='margin-left:0.25in'><a name=Notebook>Notebook</a></h4> 3959 3871 3960 3872 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 3965 3877 contain refinement results with residuals, new values & <span class=SpellE>esds</span>) 3966 3878 and paste it into this Notebook window so it becomes a part of your project 3967 file.<o:p></o:p></span></p> 3968 3969 <h4 style='margin-left:.5in'><a name=Controls><span style='mso-fareast-font-family: 3879 file.</span> 3880 3881 <h5 style='margin-left:.5in'><span 3882 style='mso-fareast-font-family:"Times New Roman"'> 3883 What can I do here?</span></h5> 3884 <P style='margin-left:1.0in'> 3885 Use the notebook to keep track of information related to how you use 3886 GSAS-II. </P> 3887 3888 <h4 style='margin-left:0.25in'><a name=Controls><span style='mso-fareast-font-family: 3970 3889 "Times New Roman"'>Controls</span></a><span style='mso-fareast-font-family: 3971 3890 "Times New Roman"'><o:p></o:p></span></h4> … … 3988 3907 algorithm and is the default.<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 3989 3908 3990 <h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What 3991 can I do here?<o:p></o:p></span></h5> 3909 <h5 style='margin-left:.5in'><span 3910 style='mso-fareast-font-family:"Times New Roman"'> 3911 What can I do here?</span></h5> 3992 3912 3993 3913 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; … … 4043 3963 refinement; the data sets may be done in ‘reverse order’. <o:p></o:p></span></p> 4044 3964 4045 <h4 style='margin-left: .5in'>Covariance<span style='mso-fareast-font-family:4046 "Times New Roman"'><o:p></o:p></span></h4>3965 <h4 style='margin-left:0.25in'><a 3966 name="Covariance">Covariance<a></h4> 4047 3967 4048 3968 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4049 3969 "Times New Roman"'>This window contains final residual information; the GSASII 4050 Plots window ‘<a href="#Covariance">Covariance’</a> shows a graphical 4051 representation of the variance-covariance matrix <o:p></o:p></span></p> 4052 4053 <h4 style='margin-left:.5in'><a name=Constraints><span style='mso-fareast-font-family: 3970 Plots window ‘Covariance’</a> shows a graphical 3971 representation of the variance-covariance matrix. A text window is 3972 displayed with statistical values and goodness of fit parameters. 3973 </span></p> 3974 3975 <h5 style='margin-left:.5in'><span 3976 style='mso-fareast-font-family:"Times New Roman"'> 3977 What is plotted here?</span></h5> 3978 <P style='margin-left:1.0in'> 3979 The variance-covariance matrix as a color coded array is shown on this 3980 page. The color bar to the right shows the range of covariances (-1 to 3981 1) and corresponding colors. The parameter names are to the right and 3982 the parameter numbers are below the plot. 3983 </P> 3984 <h5 style='margin-left:.5in'><span 3985 style='mso-fareast-font-family:"Times New Roman"'> 3986 What can I do with the plot?</span></h5> 3987 3988 <BL> 3989 <LI style='margin-left:1.0in'>Move the mouse cursor across the plot. If on a diagonal cell, the parameter name, 3990 value and esd is shown both as a tool tip and in the right hand portion of the 3991 status bar. If the cursor is off the diagonal, the two parameter names and 3992 their covariance are shown in the tool tip and the status bar. 3993 </LI> 3994 <LI style='margin-left:1.0in'>Use the Zoom and Pan buttons to focus on some 3995 section of the variance-covariance matrix. 3996 </LI> 3997 3998 <LI style='margin-left:1.0in'>Press 3999 ‘s’ – A color scheme selection dialog is shown. Select a color scheme and press 4000 OK, the new color scheme will be plotted. The default is ‘RdYlGn’. 4001 </LI> 4002 <LI style='margin-left:1.0in'>Press 4003 ‘p’ – Saves the covariance values in a text file. 4004 </LI> 4005 </BL> 4006 4007 <h4 style='margin-left:0.25in'><a name=Constraints><span style='mso-fareast-font-family: 4054 4008 "Times New Roman"'>Constraints<o:p></o:p></span></a></h4> 4055 4009 … … 4149 4103 sum. A Delete button can be used to remove it.<o:p></o:p></span></p> 4150 4104 4151 <h4 style='margin-left: .5in'><a name=Restraints><span style='mso-fareast-font-family:4105 <h4 style='margin-left:0.25in'><a name=Restraints><span style='mso-fareast-font-family: 4152 4106 "Times New Roman"'>Restraints</span></a><span style='mso-fareast-font-family: 4153 4107 "Times New Roman"'><o:p></o:p></span></h4> … … 4291 4245 in the upper left corner of the table will select/deselect all restraints.<o:p></o:p></span></p> 4292 4246 4293 <h4 style='margin-left: .5in'><a name="Rigid_bodies"><span style='mso-fareast-font-family:4247 <h4 style='margin-left:0.25in'><a name="Rigid_bodies"><span style='mso-fareast-font-family: 4294 4248 "Times New Roman"'>Rigid bodies<o:p></o:p></span></a></h4> 4295 4249 … … 4383 4337 a vector rigid body can be refined.<o:p></o:p></span></p> 4384 4338 4385 <h4 style='margin-left: .5in'><a name=Sequential></a><u><span style='mso-fareast-font-family:4339 <h4 style='margin-left:0.25in'><a name=Sequential></a><u><span style='mso-fareast-font-family: 4386 4340 "Times New Roman"'>Sequential</span></u><span style='mso-fareast-font-family: 4387 4341 "Times New Roman"'> refinement results<o:p></o:p></span></h4> … … 4437 4391 desired.<o:p></o:p></span></h5> 4438 4392 4439 <h3 style='margin-left:.5in'>Histograms</h3> 4440 4441 <p class=MsoNormal style='margin-left:.5in'>These are shown in the data tree 4393 <hr size=2 width="100%" align=center> 4394 <hr size=2 width="100%" align=center> 4395 4396 <h2>6. Histogram data tree items</h2> 4397 4398 <p class=MsoNormal style='margin-left:.25in'>These are shown in the data tree 4442 4399 with a prefix of ‘PWDR’, ’HKLF’, ‘IMG’, or ‘PDF’ and usually a file name. These 4443 4400 constitute the data sets (‘Histograms’) to be used by GSAS-II for analysis. … … 4445 4402 but does display the data in the Plots Window. They are described below.</p> 4446 4403 4447 <h 3 style='margin-left:.5in'><a name="PWD_Analysis"></a>Powder Histograms -4448 PWDR</h3>4404 <h2 style='margin-left:.25in'><a name="PWD_Analysis">Powder Histograms - 4405 type PWDR</a></h2> 4449 4406 4450 4407 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4451 "Times New Roman"'>When a powder diffraction data 4408 "Times New Roman"'>When a powder diffraction dataset (prefix ‘PWDR’) is 4452 4409 selected from the </span><a href="#Data_tree"><span style='mso-fareast-font-family: 4453 "Times New Roman"'>data tree</span></a><span style='mso-fareast-font-family: 4454 "Times New Roman"'>, a variety of subcategories in the tree are shown. The 4455 items that are shown depend on the data set type. Selecting a subcategory 4456 raises the window listed below. <o:p></o:p></span></p> 4457 4458 <h5 style='margin-left:.5in'><a name=Comments></a><a name=""></a><span 4410 "Times New Roman"'>data tree</span></a> 4411 the dataset is plotted. The observed data points are shown as blue 4412 crosses and where fit, the calculated pattern is shown as a green 4413 line; the background is shown as red line. The difference curve is 4414 shown as a cyan line; the difference curve can be moved to another 4415 position by clicking on it and then dragging it to a new 4416 position. Reflection positions are shown with small vertical 4417 lines. These can also be repositioned by dragging them. Each powder 4418 diffraction dataset has a number of children in the tree as are shown 4419 below. Clicking on any of them produces changes in the plot and allows 4420 access to different parameters associated with the dataset. 4421 </p> 4422 4423 <h5 style='margin-left:.5in'><a name=Comments></a><span 4459 4424 style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'>What 4460 4425 can I do here?<o:p></o:p></span></span></h5> 4461 4426 4462 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 4463 text-indent:-.25in;mso-list:l31 level1 lfo14'><span style='mso-bookmark:Comments'><![if !supportLists]><span 4464 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4465 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4466 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 4467 normal'>Analysis</b>’ – <o:p></o:p></span></span></p> 4427 <p style='margin-left:1.0in'>Menu <B>Commands</B> 4428 </p> 4468 4429 4469 4430 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; … … 4471 4432 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4472 4433 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4473 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Analyze</span></b></span><span 4434 style='mso-bidi-font-weight:normal'><span 4435 style='mso-fareast-font-family:"Times New Roman"'>Error Analysis</span></b></span><span 4474 4436 style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'> 4475 4437 – this produces a ‘normal probability’ plot for the refinement result as … … 4484 4446 data points (~68% of the data).<o:p></o:p></span></span></p> 4485 4447 4486 <h4 style='margin-left:.5in'><span style='mso-bookmark:Comments'><u>Comments<o:p></o:p></u></span></h4> 4448 <h5 style='margin-left:.5in'><span 4449 style='mso-fareast-font-family:"Times New Roman"'> 4450 What is plotted here?</span></h5> 4451 <P style='margin-left:1.0in'> 4452 The powder patterns that are 4453 part of your project are shown on this page. They can be displayed as a stack 4454 of powder patterns, just a single pattern or as a contour image of the peak 4455 intensities. What can be done here will depend on which is displayed. 4456 </P> 4457 4458 <h5 style='margin-left:.5in'><span 4459 style='mso-fareast-font-family:"Times New Roman"'> 4460 What can I do with the plot?</span></h5> 4461 4462 <DL style='margin-left:0.5in'> 4463 <DT>Move mouse 4464 <DD>As the mouse cursor is moved across the plot, the plot status line 4465 will show the cursor position as 2Theta, d-spacing and the 4466 intensity. For a Q-plot, Q is shown instead of 2Theta. 4467 </DL> 4468 <P style='margin-left:.5in'> 4469 The following key press characters are defined (not for all plot 4470 modes). These actions can also be initiated from the <B>Key Press</B> 4471 button on the plot toolbar. </P> 4472 <H4 style='margin-left:.5in'> 4473 <I>For line plots:</I></H4> 4474 <DL style='margin-left:0.75in'> 4475 <DT><B> b: subtract background</b><dd>Subtracts the fitted 4476 background from the powder pattern. Pressing this again turns the 4477 mode off. 4478 <DT><B> n: log(I) on/off</b><dd>changes the y-axis to be the log10 of the intensity; difference 4479 curve is not shown for log(I) on. 4480 4481 <DT><B> q: toggle Q plot</b><dd>changes the x-axis from 2Theta to Q. 4482 This will put multiple 4483 powder patterns taken at different wavelengths/types on the same x-axis scale. 4484 4485 <DT><B> t: toggle Q plot</b><dd>changes the x-axis from 2Theta to d-space. 4486 This will put multiple 4487 powder patterns taken at different wavelengths/types on the same 4488 x-axis scale. May not be very useful with data over a wide range. 4489 4490 <DT><B> w: toggle divide by sig</b><dd>for the pattern selected from the data tree, this will 4491 divide the observed, calculated and difference curves by the esd for the data 4492 points. Other data sets are not shown. 4493 </DL> 4494 4495 <P style='margin-left:.5in'> 4496 For line plots with more than one powder pattern:</p> 4497 <DL style='margin-left:0.75in'> 4498 <DT><B> c: contour on/off</b><dd>if multiple powder profiles, then a contour plot is shown 4499 of the observed intensities. All data sets must be the same length as the first 4500 one to be included in the contour plot. 4501 <DT><B> m: toggle single/multiple plot</b><dd>for multiple powder profiles, this will show only the one 4502 selected from the data tree. The offset options are not active. 4503 <DT><B>f: select data</b><dd>Allows only some powder patterns to be 4504 plotted rather than all. 4505 <DT><B> +: no selection</b><dd>for multiple powder profiles, only the observed curve is shown.</span></p> 4506 </DL> 4507 4508 <P style='margin-left:.5in'>For line plots in waterfall mode (multiple 4509 patterns are shown) these key press items are defined:</p> 4510 <DL style='margin-left:0.75in'> 4511 <DT><B>l: offset left</b><dd> 4512 for a waterfall plot of multiple powder profiles, increase the 4513 offset to the left. 4514 4515 <DT><B>r: offset right</b><dd> 4516 for a waterfall plot of multiple powder profiles, increase the 4517 offset to the left. 4518 4519 <DT><B> d: offset down</b><dd>for a waterfall plot of multiple 4520 powder profiles, increase the offset down. 4521 4522 <DT><B> u: offset up</b><dd>for a waterfall plot of multiple powder 4523 profiles, increase the offset up. 4524 4525 <DT><B> o: reset offset</b><dd>for a waterfall plot of multiple powder 4526 profiles, reset to no offset. 4527 </DL> 4528 4529 <H4 style='margin-left:.5in'> 4530 <I>For contour plots:</I></H4> 4531 <DL style='margin-left:0.75in'> 4532 <DT><B>d: lower contour max</b><DD> 4533 this lowers the level chosen for the highest contour color. 4534 <DT><B> 4535 u: raise contour max</b><DD> 4536 this raises the level chosen for the highest contour color 4537 <DT><B> 4538 i: interpolation method</b><DD> 4539 this changes the method 4540 used to represent the contours. If selected a dialog box appears with all the 4541 possible choices. Default is ‘nearest’; the other useful choice is ‘bilinear’, 4542 this will smooth out the contours. 4543 <DT><B> 4544 s: color scheme</b><DD> 4545 this changes the color 4546 scheme for the contouring. Default is ‘Paired’, black/ white options are 4547 ‘Greys’ and ‘binary’ (for black on white) or ‘gray’ (for white on black). 4548 Others can be very colorful (but not useful!) 4549 <DT><B> 4550 c: contour off/on</b><DD> 4551 this turns off contouring 4552 and returns to a waterfall plot with any offsets applied. 4553 </DL> 4554 4555 <h4 style='margin-left:0.25in'><span style='mso-bookmark:Comments'><u>Comments<o:p></o:p></u></span></h4> 4487 4556 4488 4557 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Comments'>This … … 4494 4563 <span style='mso-bookmark:Comments'></span> 4495 4564 4496 <h4 style='margin-left:.5in'><a name=Limits><u><span style='mso-fareast-font-family: 4497 "Times New Roman"'>Limits</span></u></a><u><span style='mso-fareast-font-family: 4498 "Times New Roman"'><o:p></o:p></span></u></h4> 4499 4500 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4501 "Times New Roman"'>This window shows the limits in position to be used in any 4565 <h4 style='margin-left:0.25in'><a name=Limits><u> 4566 Limits</u></a></h4> 4567 4568 <p class=MsoNormal style='margin-left:.5in'> 4569 This window shows the limits in position to be used in any 4502 4570 fitting for this powder pattern. The ‘original’ values are obtained from the 4503 minimum & maximum values in the powder pattern. You can modify ‘changed’ as 4504 needed.<o:p></o:p></span></p> 4571 minimum & maximum values in the powder pattern. The ‘new’ values 4572 determine the range of data that will be used in fitting. Units are 4573 2Theta for CW data and time (microsec) for TOF data. 4574 </p> 4505 4575 4506 4576 <h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What 4507 4577 can I do here?<o:p></o:p></span></h5> 4508 4578 4509 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 4510 text-indent:-.25in;mso-list:l7 level1 lfo16'><![if !supportLists]><span 4511 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4512 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4513 style='mso-fareast-font-family:"Times New Roman"'>You can change <span 4514 class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the ‘changed’ 4515 row as needed. Use the mouse to select the value to be changed (the background 4516 on the box will be blue or have a black border or a vertical bar will appear in 4517 the value), then enter the new value and press Enter or click the mouse elsewhere 4518 in the Limits window. This will set the new value.<o:p></o:p></span></p> 4519 4520 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4521 auto;text-indent:-.25in;mso-list:l7 level1 lfo16'><![if !supportLists]><span 4522 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4523 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4524 style='mso-fareast-font-family:"Times New Roman"'>Modify the values of 4525 ‘changed’; this can be done on the plot by dragging the limit bars (left – 4526 vertical green dashed line, right – vertical red dashed line) into position. A 4527 left or right mouse click on a data point on the plot will set the associated 4528 limit. In either case the appropriate value on the ‘changed’ row will be 4529 updated immediately.<o:p></o:p></span></p> 4530 4531 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4532 auto;text-indent:-.25in;mso-list:l7 level1 lfo16'><![if !supportLists]><span 4533 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 4534 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4535 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 4536 normal'>File</b>’ – <o:p></o:p></span></p> 4537 4538 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; 4539 text-indent:-.25in;mso-list:l7 level2 lfo16;tab-stops:list 1.0in'><![if !supportLists]><span 4540 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4541 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4542 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span 4543 style='mso-fareast-font-family:"Times New Roman"'> – this copies the limits 4579 <p style='margin-left:0.75in'> 4580 You can change the "new" values for Tmin and Tmax as needed.</p> 4581 4582 <p style='margin-left:0.75in'> 4583 Menu ‘<b>Edit Limits</b>’ 4584 <DL style='margin-left:1.0in'> 4585 <DT><B>Copy</b><DD> 4586 this copies the limits 4544 4587 shown to other selected powder patterns. If used, a dialog box (Copy 4545 4588 Parameters) will appear showing the list of available powder patterns, you can 4546 4589 copy the limits parameters to any or all of them; select ‘All’ to copy them to 4547 4590 all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the 4548 operation.<o:p></o:p></span></p> 4549 4550 <h4 style='margin-left:.5in'><a name=Background><u><span style='mso-fareast-font-family: 4591 operation. 4592 <DT><B>Add Exclude</B><DD>Select this menu item and click on a data 4593 point. A pair of magenta lines is drawn to indicate a range that 4594 should be excluded. (No green solid line with the computed pattern 4595 is shown for those data). The magenta lines can be dragged, as 4596 described below for setting data limits. 4597 </DL> 4598 <h5 style='margin-left:.5in'><span 4599 style='mso-fareast-font-family:"Times New Roman"'> 4600 What is plotted here?</span></h5> 4601 <P style='margin-left:1.0in'> 4602 The plot is the same as for <a href="#PWD_Analysis">Powder Histograms - 4603 type PWDR</a> and the key press commands are all the same. However, 4604 two vertical lines are displayed, green for the lower Tmin value and 4605 red for the upper Tmin value. 4606 </P> 4607 4608 <h5 style='margin-left:.5in'><span 4609 style='mso-fareast-font-family:"Times New Roman"'> 4610 What can I do with the plot?</span></h5> 4611 <P style='margin-left:1.0in'> 4612 The upper and lower Tmin values can be changed by clicking on the 4613 appropriate vertical line and dragging it to the right or left. 4614 </P> 4615 4616 <h4 style='margin-left:0.25in'><a name=Background><u><span style='mso-fareast-font-family: 4551 4617 "Times New Roman"'>Background<o:p></o:p></span></u></a></h4> 4552 4618 … … 4702 4768 class=SpellE>int</span>’ coefficients.<o:p></o:p></span></p> 4703 4769 4704 <h4 style='margin-left: .5in'><a name="Instrument_Parameters"><u><span4770 <h4 style='margin-left:0.25in'><a name="Instrument_Parameters"><u><span 4705 4771 style='mso-fareast-font-family:"Times New Roman"'>Instrument Parameters</span></u></a><u><span 4706 4772 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></u></h4> … … 4843 4909 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 4844 4910 4845 <h4 style='margin-left:.5in'><a name="Sample_Parameters"></a><u><span 4846 style='mso-fareast-font-family:"Times New Roman"'>Sample Parameters<span 4847 class=MsoHyperlink><span style='color:#5B9BD5;mso-themecolor:accent1'><o:p></o:p></span></span></span></u></h4> 4911 <h5 style='margin-left:.5in'><span 4912 style='mso-fareast-font-family:"Times New Roman"'> 4913 What is plotted here?</span></h5> 4914 <P style='margin-left:1.0in'> 4915 This plot shows the 4916 contributions to the powder pattern peak widths as delta-Q/Q (=delta-d/d) 4917 vs. Q for the Gaussian and Lorentzian parts of the profile function, 4918 in addition to the overall widths. The solid curves are based on the 4919 default values of U, V, W, X and Y shown in the <a 4920 href="#Instrument_Parameters">Instrument Parameters</a> window (shown in 4921 parentheses; these are the values for the instrument contribution that were set 4922 when the powder pattern was first read in to GSAS-II.) The dashed 4923 values are based on the refined values, if different. If individual peak 4924 fitting has been performed, the values of ‘sig’ & ‘gam’ for those peaks are 4925 plotted as ‘+’; these are computed from the fitted values of U, V, W, X and Y 4926 as well as any sig or gam values that are individually refined. 4927 </P> 4928 4929 <h4 style='margin-left:0.25in'><a name="Sample_Parameters"></a><u> 4930 Sample Parameters</u></a></h4> 4848 4931 4849 4932 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 4936 5019 none;text-underline:none'><o:p></o:p></span></span></span></span></p> 4937 5020 4938 <h4 style='margin-left: .5in'><span style='mso-bookmark:Powder_Peaks'><span5021 <h4 style='margin-left:0.25in'><span style='mso-bookmark:Powder_Peaks'><span 4939 5022 style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span><span 4940 5023 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; … … 5137 5220 text-underline:none'><o:p></o:p></span></span></span></span></h5> 5138 5221 5139 <h4 style='margin-left: .5in'><span style='mso-bookmark:Index_Peaks'><a5222 <h4 style='margin-left:0.25in'><span style='mso-bookmark:Index_Peaks'><a 5140 5223 name="Index_Peak_List"></a><span style='mso-fareast-font-family:"Times New Roman"'>Index 5141 5224 Peak List</span></span><span class=MsoHyperlink><span style='mso-fareast-font-family: … … 5189 5272 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 5190 5273 5191 <h4 style='margin-left:.5in'><a name="Cell_Indexing_Refine"></a><a 5192 name="Unit_Cells_List"></a><span style='mso-bookmark:Cell_Indexing_Refine'><span 5193 style='mso-fareast-font-family:"Times New Roman"'>Unit Cells List</span></span><span 5274 <h4 style='margin-left:0.25in'><a name="Unit_Cells_List"></a><span 5275 style='mso-fareast-font-family:"Times New Roman"'>Unit Cells List</span><span 5194 5276 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5195 5277 color:#5B9BD5;mso-themecolor:accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></span></h4> … … 5395 5477 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 5396 5478 5397 <h4 style='margin-left: .5in'><span style='mso-bookmark:Reflection_List'><span5479 <h4 style='margin-left:0.25in'><span style='mso-bookmark:Reflection_List'><span 5398 5480 style='mso-fareast-font-family:"Times New Roman"'>Reflection List</span></span><span 5399 5481 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; … … 5433 5515 <h3 style='margin-left:.5in'>Single Crystal Histograms – HKLF</h3> 5434 5516 5435 <h4 style='margin-left: .5in'>Instrument Parameters</h4>5517 <h4 style='margin-left:0.25in'>Instrument Parameters</h4> 5436 5518 5437 5519 <p class=MsoNormal style='margin-left:.5in'>This window shows the histogram … … 5439 5521 will need to do so.</p> 5440 5522 5441 <h4 style='margin-left: .5in'>HKL Plot Controls</h4>5523 <h4 style='margin-left:0.25in'>HKL Plot Controls</h4> 5442 5524 5443 5525 <p class=MsoNormal style='margin-left:.5in'>This controls the display of the … … 5494 5576 the slider for upper layers for the selected zone.<o:p></o:p></span></p> 5495 5577 5496 <h4 style='margin-left: .5in'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection5578 <h4 style='margin-left:0.25in'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection 5497 5579 List</span><span class=MsoHyperlink><span style='color:#5B9BD5;mso-themecolor: 5498 5580 accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></span></h4> … … 5507 5589 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></h3> 5508 5590 5509 <h4 style='margin-left: .5in'><a name="PDF_Controls"></a><span style='mso-fareast-font-family:5591 <h4 style='margin-left:0.25in'><a name="PDF_Controls"></a><span style='mso-fareast-font-family: 5510 5592 "Times New Roman"'>PDF Controls<span class=MsoHyperlink><span style='color: 5511 5593 #5B9BD5;mso-themecolor:accent1;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h4> … … 5513 5595 <p class=MsoNormal style='margin-left:.5in'>This window </p> 5514 5596 5515 <h4 style='margin-left: .5in'><a name="I_Q"></a><span style='mso-fareast-font-family:5597 <h4 style='margin-left:0.25in'><a name="I_Q"></a><span style='mso-fareast-font-family: 5516 5598 "Times New Roman"'>I(Q), <a name="S_Q"></a>S(Q), <a name="F_Q"></a>F(Q) & <a 5517 5599 name="G_R"></a>G(R)<span class=MsoHyperlink><span style='color:#5B9BD5; … … 5526 5608 none;text-underline:none'><o:p></o:p></span></span></span></h3> 5527 5609 5528 <h4 style='margin-left: .5in'><u>Comments<o:p></o:p></u></h4>5610 <h4 style='margin-left:0.25in'><u>Comments<o:p></o:p></u></h4> 5529 5611 5530 5612 <p class=MsoNormal style='margin-left:.5in'>This window shows whatever comment … … 5534 5616 is read-only.</p> 5535 5617 5536 <h4 style='margin-left: .5in'>Image Controls<a name="Image_Controls"></a></h4>5618 <h4 style='margin-left:0.25in'>Image Controls<a name="Image_Controls"></a></h4> 5537 5619 5538 5620 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 5553 5635 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 5554 5636 5555 <h4 style='margin-left: .5in'><a name="Image_Masks">Masks</a></h4>5637 <h4 style='margin-left:0.25in'><a name="Image_Masks">Masks</a></h4> 5556 5638 5557 5639 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 5683 5765 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 5684 5766 5685 <h3 style='margin-left:.5in'>Phase Windows</h3> 5767 5768 <hr size=2 width="100%" align=center> 5769 <hr size=2 width="100%" align=center> 5770 5771 <h2>7. Phase data tree items</h2> 5686 5772 5687 5773 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 5693 5779 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 5694 5780 5695 <h4 style='margin-left: .5in'><a name=General>General Phase Parameters</a></h4>5781 <h4 style='margin-left:0.25in'><a name=General>General Phase Parameters</a></h4> 5696 5782 5697 5783 <span style='mso-bookmark:General'></span> … … 6159 6245 algorithm is chosen these determine the jump components for each trial.<o:p></o:p></span></span></p> 6160 6246 6161 <h4 style='margin-left: .5in'><a name=Data></a><u><span style='mso-fareast-font-family:6247 <h4 style='margin-left:0.25in'><a name=Data></a><u><span style='mso-fareast-font-family: 6162 6248 "Times New Roman"'>Data sets<span class=MsoHyperlink><span style='color:#5B9BD5; 6163 6249 mso-themecolor:accent1'><o:p></o:p></span></span></span></u></h4> … … 6171 6257 font-weight:normal;text-decoration:none;text-underline:none'><o:p></o:p></span></span></h5> 6172 6258 6173 <h4 style='margin-left: .5in'><a name=Atoms></a><u>Atoms</u><span6259 <h4 style='margin-left:0.25in'><a name=Atoms></a><u>Atoms</u><span 6174 6260 class=MsoHyperlink><span style='font-size:12.0pt;font-family:"Times New Roman",serif; 6175 6261 mso-fareast-font-family:"Times New Roman";color:#4F4FFF;font-style:normal; … … 6465 6551 of this dialog box before proceeding.</p> 6466 6552 6467 <h4 style='margin-left:.5in'><u>Draw Options</u></h4> 6553 <h4 style='margin-left:0.25in'><u><a name="Draw_Options"> 6554 Draw Options</a></u></h4> 6468 6555 6469 6556 <h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What … … 6471 6558 none;text-underline:none'><o:p></o:p></span></span></span></h5> 6472 6559 6473 <h4 style='margin-left:.5in'><a name="Draw_Atoms"></a><u>Draw Atoms<span 6560 <h5 style='margin-left:.5in'><span 6561 style='mso-fareast-font-family:"Times New Roman"'> 6562 What is plotted here?</span></h5> 6563 <P style='margin-left:1.0in'> 6564 A plot that shows the atoms of the crystal structure is generated. The 6565 atoms are displayed 6566 according to the controls in the in this page as well as options on 6567 the <a href="#Draw_Atoms">Draw Atoms</a> page. 6568 6569 <h5 style='margin-left:.5in'><span 6570 style='mso-fareast-font-family:"Times New Roman"'> 6571 What can I do with the plot?</span></h5> 6572 <P style='margin-left:1.0in'> 6573 ... 6574 </P> 6575 6576 6577 <h4 style='margin-left:0.25in'><a name="Draw_Atoms"></a><u>Draw Atoms<span 6474 6578 class=MsoHyperlink><span style='color:#5B9BD5;mso-themecolor:accent1'><o:p></o:p></span></span></u></h4> 6475 6579 … … 6675 6779 unweighted center of the selected atoms.</p> 6676 6780 6677 <h4 style='margin-left:.5in'>RB Models</h4> 6781 <h5 style='margin-left:.5in'><span 6782 style='mso-fareast-font-family:"Times New Roman"'> 6783 What is plotted here?</span></h5> 6784 <P style='margin-left:1.0in'> 6785 A plot that shows the atoms of the crystal structure is generated. The 6786 atoms are displayed 6787 according to the controls in the in this page as well as options on 6788 the <a href="#Draw_Options">Draw Options</a> page. 6789 6790 <h5 style='margin-left:.5in'><span 6791 style='mso-fareast-font-family:"Times New Roman"'> 6792 What can I do with the plot?</span></h5> 6793 <P style='margin-left:1.0in'> 6794 ... 6795 </P> 6796 6797 <h4 style='margin-left:0.25in'>RB Models</h4> 6678 6798 6679 6799 <p class=MsoNormal style='margin-left:.5in'>This gives the list of included <span … … 6700 6820 class=MsoHyperlink><span style='color:black'><o:p></o:p></span></span></p> 6701 6821 6702 <h4 style='margin-left: .5in'><a name=Pawley>Texture </a></h4>6703 6704 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span6822 <h4 style='margin-left:0.25in'><a name=Pawley>Texture </a></h4> 6823 6824 <h5 style='margin-left:.5in'><span><span 6705 6825 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 6706 6826 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 6707 6827 none'><o:p></o:p></span></span></span></span></h5> 6708 6828 6709 <h4 style='margin-left: .5in'><span style='mso-bookmark:Pawley'>Map peaks</span></h4>6710 6711 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'>This6829 <h4 style='margin-left:0.25in'><span>Map peaks</span></h4> 6830 6831 <p class=MsoNormal style='margin-left:.5in'><span>This 6712 6832 gives the list (magnitude, x y & z) of all peaks found within the unit cell 6713 6833 from the last Fourier/charge flip map search sorted in order of decreasing peak … … 6716 6836 relative to the maximum peak magnitude.</span></p> 6717 6837 6718 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'>What can I do6838 <h5 style='margin-left:.5in'><span>What can I do 6719 6839 here?</span></h5> 6720 6840 6721 6841 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 6722 text-indent:-.25in;mso-list:l35 level1 lfo31'><span style='mso-bookmark:Pawley'><![if !supportLists]><span6842 text-indent:-.25in;mso-list:l35 level1 lfo31'><span><![if !supportLists]><span 6723 6843 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 6724 6844 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 6761 6881 peaks</b> – this copies selected peaks to the </span><a href="gsasII.html"><span 6762 6882 style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none; 6763 text-underline:none'>Atoms</span></span></a><span style='mso-bookmark:Pawley'>6764 list and the </span><a href="gsasII.html"><span style='mso-bookmark:Pawley'><span6883 text-underline:none'>Atoms</span></span></a><span> 6884 list and the </span><a href="gsasII.html"><span><span 6765 6885 style='color:windowtext;text-decoration:none;text-underline:none'>Draw Atoms</span></span></a><span 6766 6886 style='mso-bookmark:Pawley'> list. They will be appended to the end of each … … 6830 6950 removed from the crystal structure drawing plot.</span></p> 6831 6951 6832 <h4 style='margin-left: .5in'><span style='mso-bookmark:Pawley'>Pawley6952 <h4 style='margin-left:0.25in'><span>Pawley 6833 6953 reflections<span class=MsoHyperlink><span style='color:#5B9BD5;mso-themecolor: 6834 6954 accent1'><o:p></o:p></span></span></span></h4> 6835 6955 6836 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'>This6956 <p class=MsoNormal style='margin-left:.5in'><span>This 6837 6957 gives the list of reflections used in a Pawley refinement and can only be seen 6838 6958 if the phase type is ‘Pawley’ (see </span><a href="#General"><span 6839 6959 style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none; 6840 text-underline:none'>General</span></span></a><span style='mso-bookmark:Pawley'>).</span></p>6841 6842 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'>What can I do6960 text-underline:none'>General</span></span></a><span>).</span></p> 6961 6962 <h5 style='margin-left:.5in'><span>What can I do 6843 6963 here?</span></h5> 6844 6964 6845 6965 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 6846 text-indent:-.25in;mso-list:l9 level1 lfo32'><span style='mso-bookmark:Pawley'><![if !supportLists]><span6966 text-indent:-.25in;mso-list:l9 level1 lfo32'><span><![if !supportLists]><span 6847 6967 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 6848 6968 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu … … 6867 6987 estimate</b> – this attempts an estimate of Fsq(hkl) from the peak heights of 6868 6988 the reflection as seen in the 1<sup>st</sup> powder pattern of those selected 6869 in the </span><a href="#Data"><span style='mso-bookmark:Pawley'><span6989 in the </span><a href="#Data"><span><span 6870 6990 style='color:windowtext;text-decoration:none;text-underline:none'>Data</span></span></a><span 6871 6991 style='mso-bookmark:Pawley'> tab.</span></p> … … 6890 7010 6891 7011 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; 6892 text-indent:-.25in;mso-list:l9 level1 lfo32'><span style='mso-bookmark:Pawley'><![if !supportLists]><span7012 text-indent:-.25in;mso-list:l9 level1 lfo32'><span><![if !supportLists]><span 6893 7013 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 6894 7014 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You … … 6896 7016 value and then pressing enter or selecting somewhere else in the table.</span></p> 6897 7017 6898 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6899 style='mso-bookmark:Pawley'></span><a href="#Data"><span style='mso-bookmark:6900 Pawley'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;6901 text-decoration:none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Data\0022 "'></span></span><span6902 style='mso-spacerun:yes'> </span></span><span style='mso-bookmark:Pawley'></span></a><span6903 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='color:windowtext;6904 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>6905 6906 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6907 style='mso-bookmark:Pawley'></span><a href="#Data"><span style='mso-bookmark:6908 Pawley'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;6909 text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>6910 6911 <div class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6912 style='mso-bookmark:Pawley'></span><a href="#Data"><span style='mso-bookmark:6913 Pawley'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;6914 text-decoration:none;text-underline:none'>6915 6916 7018 <hr size=2 width="100%" align=center> 6917 6918 </span></span></a></div>6919 6920 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6921 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6922 6923 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6924 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6925 6926 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6927 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6928 6929 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6930 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6931 6932 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6933 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6934 6935 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6936 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6937 6938 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6939 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6940 6941 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6942 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6943 6944 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6945 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6946 6947 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6948 style='mso-bookmark:Pawley'><o:p> </o:p></span></p>6949 6950 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6951 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='color:windowtext;6952 text-decoration:none;text-underline:none'><o:p> </o:p></span></span></span></p>6953 6954 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6955 style='mso-bookmark:Pawley'></span><a href="#Data"><span style='mso-bookmark:6956 Pawley'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;6957 text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p>6958 6959 <div class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span6960 style='mso-bookmark:Pawley'></span><a href="#Data"><span style='mso-bookmark:6961 Pawley'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext;6962 text-decoration:none;text-underline:none'>6963 6964 7019 <hr size=2 width="100%" align=center> 6965 7020 6966 </span></span></a></div> 6967 6968 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6969 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6970 6971 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6972 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6973 6974 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6975 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6976 6977 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6978 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6979 6980 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6981 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6982 6983 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6984 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6985 6986 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6987 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6988 6989 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6990 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6991 6992 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6993 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6994 6995 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6996 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6997 6998 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 6999 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7000 7001 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7002 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7003 7004 <h2 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a name=Plots><span 7005 style='mso-fareast-font-family:"Times New Roman"'>3. GSAS-II Plots Window</span></a></span><span 7006 style='mso-bookmark:Plots'></span><span style='mso-bookmark:Pawley'><span 7007 style='mso-fareast-font-family:"Times New Roman";font-weight:normal'> </span></span><span 7008 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='mso-fareast-font-family: 7009 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h2> 7010 7011 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7012 style='mso-fareast-font-family:"Times New Roman"'>This window presents all the 7013 graphical material as a multipage tabbed set of plots utilizing the matplotlib 7014 python package. Each page has a tool bar (at bottom in Windows) with the 7015 controls<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 7016 none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7017 7018 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'></span><span 7019 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"; 7020 mso-no-proof:yes'><img border=0 width=227 height=33 id="_x0000_i1034" 7021 src=graphbar.jpg alt="Description: toolbar on plots"></span></span><span 7022 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='mso-fareast-font-family: 7023 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 7024 7025 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7026 style='mso-fareast-font-family:"Times New Roman"'>These are <b 7027 style='mso-bidi-font-weight:normal'>Home</b>, <b style='mso-bidi-font-weight: 7028 normal'>Back</b>, <b style='mso-bidi-font-weight:normal'>Forward</b>, <b 7029 style='mso-bidi-font-weight:normal'>Pan</b>, <b style='mso-bidi-font-weight: 7030 normal'>Zoom</b>, <b style='mso-bidi-font-weight:normal'>Save</b> and <b 7031 style='mso-bidi-font-weight:normal'>Help</b>, respectively. <span 7032 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7033 text-underline:none'><o:p></o:p></span></span></span></span></p> 7034 7035 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 7036 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo34;tab-stops:list .5in'><span 7037 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7038 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 7039 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol;color:windowtext; 7040 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>·<span 7041 style='font:7.0pt "Times New Roman"'> 7042 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 7043 style='mso-fareast-font-family:"Times New Roman"'>Home</span></b></span><span 7044 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>: 7045 returns the plot to the initial scaling <span class=MsoHyperlink><span 7046 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7047 7048 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 7049 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo34;tab-stops:list .5in'><span 7050 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7051 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 7052 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol;color:windowtext; 7053 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>·<span 7054 style='font:7.0pt "Times New Roman"'> 7055 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 7056 style='mso-fareast-font-family:"Times New Roman"'>Back</span></b></span><span 7057 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>: 7058 returns the plot to the previous scaling <span class=MsoHyperlink><span 7059 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7060 7061 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 7062 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo34;tab-stops:list .5in'><span 7063 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7064 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 7065 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol;color:windowtext; 7066 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>·<span 7067 style='font:7.0pt "Times New Roman"'> 7068 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 7069 style='mso-fareast-font-family:"Times New Roman"'>Forward</span></b></span><span 7070 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>: 7071 reverses the action in the previous press(es) of the Back button <span 7072 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7073 text-underline:none'><o:p></o:p></span></span></span></span></p> 7074 7075 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 7076 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo34;tab-stops:list .5in'><span 7077 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7078 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 7079 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol;color:windowtext; 7080 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>·<span 7081 style='font:7.0pt "Times New Roman"'> 7082 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 7083 style='mso-fareast-font-family:"Times New Roman"'>Pan</span></b></span><span 7084 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>: 7085 allows you to control panning across the plot (press left mouse button) and 7086 zooming (press right mouse button), <span class=MsoHyperlink><span 7087 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7088 7089 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 7090 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo34;tab-stops:list .5in'><span 7091 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7092 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 7093 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol;color:windowtext; 7094 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>·<span 7095 style='font:7.0pt "Times New Roman"'> 7096 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 7097 style='mso-fareast-font-family:"Times New Roman"'>Zoom</span></b></span><span 7098 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>: 7099 allows you to select a portion of the plot (press right mouse button & drag 7100 for zoom box) for the next plot. <span class=MsoHyperlink><span 7101 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7102 7103 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 7104 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo34;tab-stops:list .5in'><span 7105 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7106 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 7107 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol;color:windowtext; 7108 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>·<span 7109 style='font:7.0pt "Times New Roman"'> 7110 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 7111 style='mso-fareast-font-family:"Times New Roman"'>Save</span></b></span><span 7112 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>: 7113 allows you to save the currently displayed plot in one of several graphical 7114 formats suitable for printing or insertion in a document.<span 7115 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7116 text-underline:none'><o:p></o:p></span></span></span></span></p> 7117 7118 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 7119 margin-left:1.0in;text-indent:-.25in;mso-list:l3 level1 lfo34;tab-stops:list .5in'><span 7120 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7121 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 7122 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol;color:windowtext; 7123 text-decoration:none;text-underline:none'><span style='mso-list:Ignore'>·<span 7124 style='font:7.0pt "Times New Roman"'> 7125 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 7126 style='mso-fareast-font-family:"Times New Roman"'>Help</span></b></span><span 7127 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>: 7128 accesses GSASII help on the specific plot type. <span class=MsoHyperlink><span 7129 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7130 7131 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7132 style='mso-fareast-font-family:"Times New Roman"'>Below the toolbar may be a 7133 status bar that on the left may show either an instruction for a keyed input or 7134 a pull down selection of keyed input; on the right may be displayed position 7135 dependent information that is updated as the mouse is moved over the plot 7136 region.<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 7137 none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7138 7139 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'></span><a 7140 href="graphbar.jpg"><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family: 7141 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>The 7142 specific types of plots that are pages in the GSASII Plots windows are next.</span></span><span 7143 style='mso-bookmark:Pawley'></span></a><span style='mso-bookmark:Pawley'><span 7144 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 7145 color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 7146 7147 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7148 style='mso-fareast-font-family:"Times New Roman"'>Powder Patterns<span 7149 class=MsoHyperlink><span style='color:#5B9BD5;mso-themecolor:accent1; 7150 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h4> 7151 7152 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7153 style='mso-fareast-font-family:"Times New Roman"'>The powder patterns that are 7154 part of your project are shown on this page. They can be displayed as a stack 7155 of powder patterns, just a single pattern or as a contour image of the peak 7156 intensities. What can be done here will depend on which is displayed and on 7157 which item in the GSAS-II data tree you have selected.<span class=MsoHyperlink><span 7158 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7159 7160 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7161 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7162 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7163 none'><o:p></o:p></span></span></span></span></h5> 7164 7165 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 7166 text-indent:-.25in;mso-list:l8 level1 lfo35'><span style='mso-bookmark:Pawley'><![if !supportLists]><span 7167 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 7168 color:windowtext;text-decoration:none;text-underline:none'><span 7169 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 7170 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 7171 "Times New Roman"'>Move the mouse cursor across the plot, the plot status line 7172 will show the cursor position in 2</span></span><span style='mso-bookmark:Pawley'><span 7173 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>Q</span></span><span 7174 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>, 7175 d-spacing and the intensity. For a q-plot, q is shown instead of 2</span></span><span 7176 style='mso-bookmark:Pawley'><span style='font-family:Symbol;mso-fareast-font-family: 7177 "Times New Roman"'>Q</span></span><span style='mso-bookmark:Pawley'><span 7178 style='mso-fareast-font-family:"Times New Roman"'>.<span class=MsoHyperlink><span 7179 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7180 7181 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 7182 auto;text-indent:-.25in;mso-list:l8 level1 lfo35'><span style='mso-bookmark: 7183 Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 7184 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 7185 </span></span></span><![endif]>On the plot status line<b style='mso-bidi-font-weight: 7186 normal'> ‘key press’ </b>– you can either press the key on the key board or 7187 select from the pull down menu. For line plots:</span></p> 7188 7189 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7190 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7191 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7192 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 7193 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>l: offset 7194 left</b> – for a waterfall plot of multiple powder profiles, increase the 7195 offset to the left. Does not apply if only one pattern.</span></p> 7196 7197 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7198 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7199 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7200 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 7201 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>r: offset 7202 right</b> - for a waterfall plot of multiple powder profiles, increase the 7203 offset to the left. Does not apply if only one pattern.</span></p> 7204 7205 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7206 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7207 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7208 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 7209 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>d: offset 7210 down</b> - for a waterfall plot of multiple powder profiles, increase the 7211 offset down. Does not apply if only one pattern.</span></p> 7212 7213 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7214 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7215 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7216 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 7217 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>u: offset 7218 up</b> - for a waterfall plot of multiple powder profiles, increase the offset 7219 up. Does not apply if only one pattern.</span></p> 7220 7221 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7222 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7223 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7224 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 7225 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>o: reset 7226 offset</b> - for a waterfall plot of multiple powder profiles, reset to no 7227 offset. Does not apply if only one pattern.</span></p> 7228 7229 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7230 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7231 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7232 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 7233 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>n: log(I) 7234 on/off</b> – changes the y-axis to be the log10 of the intensity; difference 7235 curve is not shown for log(I) on.</span></p> 7236 7237 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7238 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7239 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7240 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'> 7241 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>c: 7242 contour on/off</b> – if multiple powder profiles, then a contour plot is shown 7243 of the observed intensities. All data sets must be the same length as the first 7244 one to be included in the contour plot.</span></p> 7245 7246 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7247 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7248 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7249 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'> 7250 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>q: toggle 7251 q plot</b> – changes the x-axis from 2</span><span style='mso-bookmark:Pawley'><span 7252 style='font-family:Symbol'>Q</span> to q=2</span><span style='mso-bookmark: 7253 Pawley'><span style='font-family:Symbol'>p</span>/d. This will put multiple 7254 powder patterns taken at different energies on the same x-axis scale.</span></p> 7255 7256 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7257 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7258 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7259 "Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'> 7260 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>s: toggle 7261 single plot</b> – for multiple powder profiles, this will show only the one 7262 selected from the data tree. The offset options are not active.</span></p> 7263 7264 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7265 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7266 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7267 "Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'> 7268 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>w: toggle 7269 divide by sig</b> – for the pattern selected from the data tree, this will 7270 divide the observed, calculated and difference curves by the esd for the data 7271 points. Other data sets are not shown.</span></p> 7272 7273 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7274 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7275 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 7276 "Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'> 7277 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>+: no 7278 selection</b> - for multiple powder profiles, only the observed curve is shown.</span></p> 7279 7280 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 7281 auto;text-indent:-.25in;mso-list:l8 level1 lfo35'><span style='mso-bookmark: 7282 Pawley'><![if !supportLists]><span class=MsoHyperlink><span style='mso-fareast-font-family: 7283 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span 7284 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 7285 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 7286 "Times New Roman"'>For contour plots the status line ‘key press’ options are 7287 different:<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 7288 none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7289 7290 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7291 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7292 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7293 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 7294 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 7295 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 7296 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>d: 7297 lower contour max</span></b></span><span style='mso-bookmark:Pawley'><span 7298 style='mso-fareast-font-family:"Times New Roman"'> – this lowers the level 7299 chosen for the highest contour color.<span class=MsoHyperlink><span 7300 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7301 7302 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7303 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7304 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7305 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 7306 none;text-underline:none'><span style='mso-list:Ignore'>b.<span 7307 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 7308 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>u: 7309 raise contour max</span></b></span><span style='mso-bookmark:Pawley'><span 7310 style='mso-fareast-font-family:"Times New Roman"'> – this raises the level 7311 chosen for the highest contour color<span class=MsoHyperlink><span 7312 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7313 7314 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7315 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7316 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7317 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 7318 none;text-underline:none'><span style='mso-list:Ignore'>c.<span 7319 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 7320 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>i: 7321 interpolation method</span></b></span><span style='mso-bookmark:Pawley'><span 7322 style='mso-fareast-font-family:"Times New Roman"'> – this changes the method 7323 used to represent the contours. If selected a dialog box appears with all the 7324 possible choices. Default is ‘nearest’; the other useful choice is ‘bilinear’, 7325 this will smooth out the contours. <span class=MsoHyperlink><span 7326 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7327 7328 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7329 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7330 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7331 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 7332 none;text-underline:none'><span style='mso-list:Ignore'>d.<span 7333 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 7334 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>s: 7335 color scheme</span></b></span><span style='mso-bookmark:Pawley'><span 7336 style='mso-fareast-font-family:"Times New Roman"'> – this changes the color 7337 scheme for the contouring. Default is ‘Paired’, black/ white options are 7338 ‘Greys’ and ‘binary’ (for black on white) or ‘gray’ (for white on black). 7339 Others can be very colorful (but not useful)!<span class=MsoHyperlink><span 7340 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7341 7342 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 7343 auto;text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7344 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7345 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 7346 none;text-underline:none'><span style='mso-list:Ignore'>e.<span 7347 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 7348 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>c: 7349 contour off/on</span></b></span><span style='mso-bookmark:Pawley'><span 7350 style='mso-fareast-font-family:"Times New Roman"'> – this turns off contouring 7351 and returns to a waterfall plot with any offsets applied.<span 7352 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7353 text-underline:none'><o:p></o:p></span></span></span></span></p> 7354 7355 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 7356 auto;text-indent:-.25in;mso-list:l8 level1 lfo35'><span style='mso-bookmark: 7357 Pawley'><![if !supportLists]><span class=MsoHyperlink><span style='mso-fareast-font-family: 7358 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><span 7359 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 7360 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 7361 "Times New Roman"'>Depending on the item chosen for the selected powder pattern 7362 in the data tree, the mouse buttons have different actions:<span 7363 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7364 text-underline:none'><o:p></o:p></span></span></span></span></p> 7365 7366 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; 7367 text-indent:-.25in;mso-list:l8 level2 lfo35;tab-stops:list 1.0in'><span 7368 style='mso-bookmark:Pawley'><![if !supportLists]><span class=MsoHyperlink><span 7369 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 7370 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 7371 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 7372 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></b></span><span 7373 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'> 7374 - Modify the values of ‘changed’; this can be done on the plot by dragging the 7375 limit bars (left – vertical green dashed line, right – vertical red dashed 7376 line) into position. A left or right mouse click on a data point on the plot 7377 will set the associated limit. In either case the appropriate value on the 7378 ‘changed’ row will be updated immediately.<span class=MsoHyperlink><span 7379 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7380 7381 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7382 name=Covariance><span style='mso-fareast-font-family:"Times New Roman"'>Covariance</span></a></span><span 7383 style='mso-bookmark:Covariance'></span><span style='mso-bookmark:Pawley'><span 7384 class=MsoHyperlink><span style='font-size:12.0pt;font-family:"Times New Roman",serif; 7385 mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:normal; 7386 font-style:normal;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h4> 7387 7388 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7389 style='mso-fareast-font-family:"Times New Roman"'>The variance-covariance 7390 matrix as a color coded array is shown on this page. The color bar to the right 7391 shows the range of covariances (-1 to 1) and corresponding colors. The 7392 parameter names are to the right and the parameter numbers are below the plot.<span 7393 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7394 text-underline:none'><o:p></o:p></span></span></span></span></p> 7395 7396 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7397 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7398 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7399 none'><o:p></o:p></span></span></span></span></h5> 7400 7401 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 7402 text-indent:-.25in;mso-list:l11 level1 lfo36'><span style='mso-bookmark:Pawley'><![if !supportLists]><span 7403 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 7404 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Move 7405 the mouse cursor across the plot. If on a diagonal cell, the parameter name, 7406 value and esd is shown both as a tool tip and in the right hand portion of the 7407 status bar. If the cursor is off the diagonal, the two parameter names and 7408 their covariance are shown in the tool tip and the status bar.</span></p> 7409 7410 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 7411 auto;text-indent:-.25in;mso-list:l11 level1 lfo36'><span style='mso-bookmark: 7412 Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 7413 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 7414 </span></span></span><![endif]>Use the Zoom and Pan buttons to focus on some 7415 section of the variance-covariance matrix. </span></p> 7416 7417 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; 7418 text-indent:-.25in;mso-list:l11 level1 lfo36'><span style='mso-bookmark:Pawley'><![if !supportLists]><span 7419 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 7420 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Type 7421 ‘s’ – A color scheme selection dialog is shown. Select a color scheme and press 7422 OK, the new color scheme will be plotted. The default is ‘<span class=SpellE>RdYlGn</span>’.</span></p> 7423 7424 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7425 name="Structure_Factors"><span style='mso-fareast-font-family:"Times New Roman"'>Structure 7426 Factors </span></a></span></h4> 7427 7428 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7429 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7430 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7431 text-underline:none'><o:p></o:p></span></span></span></span></p> 7432 7433 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7434 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7435 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7436 none'><o:p></o:p></span></span></span></span></h5> 7437 7438 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7439 name="Powder_Lines"><span style='mso-fareast-font-family:"Times New Roman"'>Powder 7440 Lines </span></a></span></h4> 7441 7442 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7443 style='mso-fareast-font-family:"Times New Roman"'>This plot shows the line 7444 positions for the peak list<span class=MsoHyperlink><span style='color:windowtext; 7445 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7446 7447 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7448 name="Powder_Patterns"></a><span style='mso-fareast-font-family:"Times New Roman"'>Powder 7449 Patterns</span></span><span style='mso-bookmark:Pawley'><span 7450 class=MsoHyperlink><span style='font-size:12.0pt;font-family:"Times New Roman",serif; 7451 mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:normal; 7452 font-style:normal;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h4> 7453 7454 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'>This 7455 plot shows….</span></p> 7456 7457 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7458 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7459 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7460 none'><o:p></o:p></span></span></span></span></h5> 7461 7462 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7463 name="Peak_Widths"><span style='mso-fareast-font-family:"Times New Roman"'>Peak 7464 Widths </span></a></span></h4> 7465 7466 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7467 style='mso-fareast-font-family:"Times New Roman"'>This plot shows the 7468 contributions to the powder pattern peak widths as </span></span><span 7469 style='mso-bookmark:Pawley'><span style='font-family:Symbol;mso-fareast-font-family: 7470 "Times New Roman"'>D</span></span><span style='mso-bookmark:Pawley'><span 7471 style='mso-fareast-font-family:"Times New Roman"'>d/d (= </span></span><span 7472 style='mso-bookmark:Pawley'><span style='font-family:Symbol;mso-fareast-font-family: 7473 "Times New Roman"'>D</span></span><span style='mso-bookmark:Pawley'><span 7474 style='mso-fareast-font-family:"Times New Roman"'>q/q) vs q(=2</span></span><span 7475 style='mso-bookmark:Pawley'><span style='font-family:Symbol;mso-fareast-font-family: 7476 "Times New Roman"'>p</span></span><span style='mso-bookmark:Pawley'><span 7477 style='mso-fareast-font-family:"Times New Roman"'>/d) from the Gaussian and 7478 Lorentzian parts of the profile function in addition to the overall 7479 widths. The solid curves are based on the 7480 values of U, V, W, X and Y shown in the Instrument Parameters window in 7481 parentheses. These are the values for the instrument contribution that were set 7482 when the powder pattern was first read in to GSAS-II. The dashed 7483 values are based on the refined values, if different. If individual peak 7484 fitting has been performed, the values of ‘sig’ & ‘gam’ for those peaks are 7485 plotted as ‘+’; these are computed from the fitted values of U, V, W, X and Y 7486 as well as any sig or gam individually refined.<span class=MsoHyperlink><span 7487 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 7488 7489 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7490 style='mso-fareast-font-family:"Times New Roman"'>Texture </span></span></h4> 7491 7492 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7493 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7494 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7495 text-underline:none'><o:p></o:p></span></span></span></span></p> 7496 7497 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7498 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7499 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7500 none'><o:p></o:p></span></span></span></span></h5> 7501 7502 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7503 name="Sequential_refinement"></a><span style='mso-fareast-font-family:"Times New Roman"'>Sequential 7504 refinement </span></span></h4> 7505 7506 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7507 style='mso-fareast-font-family:"Times New Roman"'>This plot shows the variation 7508 of the selected parameters with respect to the data sequence number.<span 7509 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7510 text-underline:none'><o:p></o:p></span></span></span></span></p> 7511 7512 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7513 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7514 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7515 none'><o:p></o:p></span></span></span></span></h5> 7516 7517 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7518 style='mso-fareast-font-family:"Times New Roman"'>2D Powder Image </span><a 7519 name="2D_Powder_Image"></a></span></h4> 7520 7521 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7522 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7523 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7524 text-underline:none'><o:p></o:p></span></span></span></span></p> 7525 7526 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7527 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7528 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7529 none'><o:p></o:p></span></span></span></span></h5> 7530 7531 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7532 style='mso-fareast-font-family:"Times New Roman"'>2D Integration </span><a 7533 name="2D_Integration"></a></span></h4> 7534 7535 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7536 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7537 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7538 text-underline:none'><o:p></o:p></span></span></span></span></p> 7539 7540 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7541 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7542 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7543 none'><o:p></o:p></span></span></span></span></h5> 7544 7545 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7546 style='mso-fareast-font-family:"Times New Roman"'>2D Transformed Powder Image </span><a 7547 name="2D_Transformed_Powder_Image"></a></span></h4> 7548 7549 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7550 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7551 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7552 text-underline:none'><o:p></o:p></span></span></span></span></p> 7553 7554 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7555 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7556 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7557 none'><o:p></o:p></span></span></span></span></h5> 7558 7559 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7560 name=Mustrain></a><span class=SpellE><span style='mso-bookmark:Mustrain'><span 7561 style='mso-fareast-font-family:"Times New Roman"'>Mustrain</span></span></span></span><span 7562 style='mso-bookmark:Pawley'><span style='mso-bookmark:Mustrain'><span 7563 style='mso-fareast-font-family:"Times New Roman"'> </span></span></span></h4> 7564 7565 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7566 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7567 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7568 text-underline:none'><o:p></o:p></span></span></span></span></p> 7569 7570 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7571 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7572 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7573 none'><o:p></o:p></span></span></span></span></h5> 7574 7575 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a name=Size><span 7576 style='mso-fareast-font-family:"Times New Roman"'>Size </span></a></span></h4> 7577 7578 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7579 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7580 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7581 text-underline:none'><o:p></o:p></span></span></span></span></p> 7582 7583 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7584 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7585 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7586 none'><o:p></o:p></span></span></span></span></h5> 7587 7588 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><a 7589 name="Preferred_orientation"><span style='mso-fareast-font-family:"Times New Roman"'>Preferred 7590 Orientation </span></a></span></h4> 7591 7592 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7593 style='mso-fareast-font-family:"Times New Roman"'>This plot shows... <span 7594 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 7595 text-underline:none'><o:p></o:p></span></span></span></span></p> 7596 7597 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7598 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7599 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7600 none'><o:p></o:p></span></span></span></span></h5> 7601 7602 <h4 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7603 style='mso-fareast-font-family:"Times New Roman"'>Crystal Structure<span 7604 class=MsoHyperlink><span style='color:#5B9BD5;mso-themecolor:accent1; 7605 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h4> 7606 7607 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'>This 7608 plot shows the atoms of the crystal structure. The atoms are displayed 7609 according to the controls in the </span><a href="gsasII.html"><span 7610 style='mso-bookmark:Pawley'><span style='color:windowtext;text-decoration:none; 7611 text-underline:none'>Draw Options</span></span></a><span style='mso-bookmark: 7612 Pawley'> page.</span></p> 7613 7614 <h5 style='margin-left:.5in'><span style='mso-bookmark:Pawley'><span 7615 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 7616 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 7617 none'><o:p></o:p></span></span></span></span></h5> 7618 7619 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7620 style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span 7621 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"; 7622 color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></a></p> 7623 7624 <div class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7625 style='mso-bookmark:Pawley'></span><a href="gsasII.html"><span 7626 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"; 7627 color:windowtext;text-decoration:none;text-underline:none'> 7628 7629 <hr size=2 width="100%" align=center> 7630 7631 </span></span></a></div> 7632 7633 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7634 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7635 7636 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7637 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7638 7639 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7640 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7641 7642 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7643 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7644 7645 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7646 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7647 7648 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7649 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7650 7651 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7652 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7653 7654 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7655 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7656 7657 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7658 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7659 7660 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7661 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7662 7663 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7664 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7665 7666 <p class=MsoNormal align=center style='margin-left:.5in;text-align:center'><span 7667 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 7668 7669 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:Pawley'><!-- hhmts start -->Last modified: Tue Dec 27 16:12:24 CST 2016 <!-- hhmts end --></span></p> 7021 <!-- hhmts start -->Last modified: Fri Dec 30 19:22:11 CST 2016 <!-- hhmts end --> 7670 7022 7671 7023 </div>
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