## Please note that all actions from all_tutorials_preamble.txt will be added here!
c:itemstate home-start 2
c:showQ True
p:Welcome to this introductory tutorial. To get the most out of it, please read this text carefully and when you are done press the Next button - or simply hit the Return key!
p:We suggest that you go through the whole tutorial first, then run it again and exit at a suitable point from which you can try and do for yourself what you have learned from previous times you have gone through the tutorial.
p:In this tutorial, we will be solving and refining one of the sample structures that come with Olex2 - Sucrose.
p:We load the structure from the Start tool. The tool will be highlighted after you move to the next page.
h:h2-start
c:itemstate home-start 1
c:refresh
c:freeze(true)
c:reap 'DataDir()/samples/sucrose/sucrose.res'
c:spy.revert_to_original()
c:mpln -n
c:freeze(false)
c:refresh
p:In order to open a sample structure click on one of the links next to the title Sample Structure, the structure should already have been opened since the last page.
p:By clicking on the Work tab, we get access to the main tools:
h:tab-work
c:spy.switch_tab_for_tutorials(work)
p:Structure Solution...
h:btn-solve;1
p:Structure Refinement...
h:btn-refine;1
p:... and make Reports.
h:btn-report;1
p:For example, we can solve the structure by typing solve or by clicking the Solve button. We will do this now.
h:btn-solve;1
c:solve
c:waitfor process
c:refresh
p:We can tidy this solution by typing clean or by pressing the Clean button.
h:toolbar-tidy
c:clean
c:compaq -a
c:refresh
p:Let's press the Refine button or type refine and refine what we've got so far.
h:btn-refine;1
c:refine
p:With the Uiso Slider in the Toolbox Work we can select all those atoms that look 'too small'
c:itemstate work-main-toolbar 1
c:html.setBG(UISO_SELECT_SLIDER,#ff0000)
c:html.setvalue(UISO_SELECT_SLIDER,-7)
c:html.setvalue(UisoSelectVal,<0.035)
c:sel atoms where xatom.uiso < 0.035&&xatom.type!='Q'
c:refresh
p:... and make them into Oxygen by pressing the O button.
h:btn-elementO
c:name sel O
c:refresh
p:Refine this again...
c:refine
p:Now it's time to make everything anisotropic. Type anis or click on the ANIS button.
h:toolbar-anis
c:anis
c:refine
p:... clean it ...
c:clean
p:Let's add some hydrogen atoms to this. Type hadd or click on the ADD H button:
h:button_small-add_h
c:hadd
c:refine
c:refresh
p:You can toggle the display of electron density peaks (Q-peaks) by repeatedly pressing the Q button or by CTRL+Q
h:toolbar-q
c:showQ False
c:refresh
##
p:Of course, we can change the settings of the solution program.
p:We do this, by clicking the Solution Settings Button.
h:cbtn-solve
c:itemstate solve-settings 1
p:Here we can choose solution programs and settings ...
h:SET_snum_solution_PROGRAM_bg
h:SET_snum_solution_METHOD_bg
p:... set the Formula and can determine the space group.
h:SET_SNUM_REFINEMENT_FORMULA_bg
h:SET_SNUM_REFINEMENT_SPACE_GROUP_bg
p:When you click on Suggest SG link, or type sg, watch what happens!
c:sg
c:refresh
p:In order to see all the console output, you can type lines -1.
c:lines -1
c:refresh
p:If you type text or press the little text icon, you will get a 'transcript' of the console in your text editor
h:toolbar-text
c:text
c:refresh
p:To show only 10 lines, type lines 10
c:lines 10
c:refresh
c:itemstate solve-settings 2
c:spy.switch_tab_for_tutorials(home)
p:End of tutorial, press next to repeat the tutorial or cancel to exit.
Written by Simon Harries.