$+ run("SetVar(refinement_output, strcat(FileName(),_refinement_output.html))") $- <!-- $spy.gui.get_notification() --> <!-- #includeif fs.Exists(GetVar(refinement_output)) refinement_output GetVar(refinement_output);1; --> <!-- #ignoreif IsFileType('ires') <table border="0" width="100%" cellpadding="1" cellspacing="1" bgcolor="$GetVar(HtmlTableFirstcolColour)"> <tr ALIGN='left' width='100%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=Extract;1 --> <td width='12%'> <b>Extract</b> </td> <td> $spy.gui.cif.check_for_embedded_hkl() </td> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> #ignoreif --> <table border="0" width="$GetVar(HtmlTableWidth)" cellpadding="1" cellspacing="1" bgcolor="$GetVar(HtmlTableFirstcolColour)"> <!-- ================================== --> <!-- HEADER_ABOVE ---- LEAVE UNTOUCHED! --> <!-- ================================== --> <tr ALIGN='left' width='100%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=Refinement-Program;1 --> <!-- #include row_table_on gui\blocks\row_table_on.htm;1; --> <td width='12%'> <b>Program </b> </td> <td width='35%'> <table cellpadding="0" cellspacing="0"> <tr> <td width='61%'> <!-- #include program gui\snippets\snippet-program.htm;scope=snum;prg_type=refinement;width='20%';1; --> </td> <td width='2%'> </td> <td width='37%'> <!-- #include method gui\snippets\snippet-method.htm;scope=snum;prg_type=refinement;width='20%';1; --> </td> </tr> </table> </td> <td width='15%'> $+ html.Snippet("gui/snippets/input-checkbox", "name=USE_CLIENT_MODE@refine", "checked=spy.GetParam(user.refinement.client_mode, false)", "label=Client", "height=0", "bgcolor=GetVar(HtmlTableFirstcolColour)", "td1=<td align='left' width="22%">", "onclick=spy.gui.set_client_mode(html.GetState(~name~))") $- </td> <td align='left' width='8%'> <b>Cycles </b> </td> $+ html.Snippet("gui/snippets/input-spin-td", "value=spy.GetParam('snum.refinement.max_cycles')", "name=SET_SNUM_REFINEMENT_MAX_CYCLES", "onchange=spy.SetMaxCycles(html.GetValue('~name~'))", "min=0", "max=200", ) $- <td align='right' width='8%'> <b>Peaks </b> </td> $+ html.Snippet("gui/snippets/input-spin-td", "value=math.eval(abs(spy.GetParam(snum.refinement.max_peaks)))", "name=SET_SNUM_REFINEMENT_MAX_PEAKS", "min=0", "max=99", "onchange=spy.SetMaxPeaks(html.GetValue('~name~'))", ) $- <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> <tr ALIGN='left' width='100%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=Set-Reflection-File;1 --> <!-- #include row_table_on gui\blocks\row_table_on.htm;1; --> <td ALIGN='left' width='12%'> <b>hkl file </b> </td> <td ALIGN='left' width='45%'> <!-- #include reflection-file gui\snippets\snippet-reflection-file.htm;1; --> </td> <td ALIGN='right'> <!-- #include reflection-date reflection-date.htm;1; --> </td> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> <!-- #ignoreif not IsFileType('ires') <!-- #ignoreif not(spy.IsEDData()) <tr ALIGN='left' width='100%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=ED;1 --> <!-- #include row_table_on gui\blocks\row_table_on.htm;1; --> <td width="12%"> <b>ED SFAC</b> </td> <td width="45%"> $+ html.Snippet("gui/snippets/input-combo", "name=ed-tables@refine", "width=100%", "items='Peng-1999 (4G)<-Peng-1999;UCLA-2022 (4G)<-UCLA-2022;CAP-2022 (4G)<-CAP-2022'", "value=spy.GetParam('snum.smtbx.electron_table_name')", "onchange=spy.sfac.set_ED_tables(html.GetValue(~name~))", "readonly=true") $- </td> <td> $+ html.Snippet("gui/snippets/input-button", "name=UPDATE_SFAC", "value=Update SFAC", "fit=true", "flat=false", "onclick=spy.sfac.generate_ED_SFAC auto true") $- </td> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> #ignoreif --> <tr ALIGN='left' width='100%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=Weights,_Extinction_and_ACTA;1 --> <!-- #include row_table_on gui\blocks\row_table_on.htm;1; --> <td width='12%'> <b>Weight </b> </td> <td width='4%' align='left'> $+ html.Snippet("gui/snippets/input-checkbox", "name=SET_SNUM_REFINEMENT_UPDATE_WEIGHT", "checked=spy.GetParam('snum.refinement.update_weight')", "bgcolor=GetVar(HtmlTableFirstcolColour)", "onclick=spy.SetParam('snum.refinement.update_weight', html.GetState('~name~'))", ) $- </td> <td width='31%' align='left'> $spy.gui.tools.weightGuiDisplay() </td> $spy.gui.tools.make_exti_swat_gui() <td width='12%'> $+ html.Snippet("gui/snippets/input-combo", "name=REFINEMENT_ACTA", "items=No ACTA;ACTA NOHKL;ACTA", "value=Ins('acta')", "onchange=spy.actaGuiDisplay(html.GetValue('~name~'))", "readonly=False", "onchangealways=True", "bgcolor=spy.refinement_acta_bg_colour()", ) $- </td> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> <!-- ==================================== SOLVENT MASKING INTERFACE BEGIN == --> <tr ALIGN='left' width='100%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=Refinement-Masks;1 --> <!-- #include row_table_on gui\blocks\row_table_on.htm;1; --> $+ html.Snippet("gui/snippets/input-checkbox-td", "name=SNUM_REFINEMENT_USE_SOLVENT_MASK", "label=Use Mask ", "checked=spy.GetParam('snum.refinement.use_solvent_mask')", "onclick=spy.SetMasking(html.GetState(~name~))>>html.update()", "bgcolor=GetVar(HtmlTableFirstcolColour)", "disabled=spy.gui.IsEDRefinement()", "td1=<td width=16%>" ) $- <ignore test="not strcmp(spy.GetParam('snum.refinement.use_solvent_mask'), True)"> <ignore test="strcmp(spy.gui.IsEDRefinement(), False)"> <td> Use a solvent mask (smtbx.mask or SQUEEZE) </td> </ignore> </ignore> <ignore test="strcmp(spy.gui.IsEDRefinement(), True)"> <td> Solvent masking is currently ignored for ED Dynamical Refinement </td> </ignore> <ignore test="strcmp(spy.gui.IsEDRefinement(), False)"> <!-- #ignoreif not spy.GetParam('snum.refinement.use_solvent_mask') <!-- #ignoreif not GetVar("HavePlaton") $+ html.Snippet("gui/snippets/input-combo-td", "name=SNUM_REFINEMENT_RECOMPUTE_MASK_BEFORE_REFINEMENT_PRG", "value=spy.GetParam('snum.refinement.recompute_mask_before_refinement_prg')", "items=Olex2;Platon", "onchange=spy.change_hklsrc_according_to_mask_prg(html.GetValue('~name~'), gui)", "bgcolor=GetVar(HtmlTableGroupBgColour)", "disabled=spy.gui.IsEDRefinement()", "td1=<td width=20%>" ) $- #ignoreif --> $+ html.Snippet("gui/snippets/input-checkbox-td", "name=SNUM_REFINEMENT_RECOMPUTE_MASK_BEFORE_REFINEMENT", "label=Update Mask", "checked=spy.GetParam('snum.refinement.recompute_mask_before_refinement')", "oncheck=spy.SetMasking(html.GetState(~name~))>> spy.SetParam('snum.refinement.recompute_mask_before_refinement','true')>> html.SetState('SNUM_REFINEMENT_USE_SOLVENT_MASK', 'true')", "onuncheck=spy.SetParam('snum.refinement.recompute_mask_before_refinement','false')", "bgcolor=GetVar(HtmlTableFirstcolColour)", "disabled=spy.gui.IsEDRefinement()", ) $- <!-- #ignoreif strcmp(spy.GetParam('snum.refinement.recompute_mask_before_refinement_prg'), 'Olex2') <td width="11%"> </td> <td width="10%"> </td> <td width="11%"> </td> <td width="10%"> </td> #ignoreif --> <!-- #ignoreif strcmp(spy.GetParam('snum.refinement.recompute_mask_before_refinement_prg'), 'Platon') <td width="11%"> solvent r</td> <td width="10%"> <font size="$GetVar('HtmlFontSizeControls')"> <input type="text" name = "SET_SNUM_MASKS_SOLVENT_RADIUS" width="100%" valign="center" bgcolor="GetVar('HtmlTableBgColour')" fgcolor="GetVar('HtmlFontColour')" value="spy.GetParam('snum.masks.solvent_radius')" onchange="spy.SetParam('snum.masks.solvent_radius',html.GetValue('~name~'))" > </font> </td> <td width="11%">truncation</td> <td width="10%"> <font size="$GetVar('HtmlFontSizeControls')"> <input type="text" name = "SET_SNUM_MASKS_SHRINK_TRUNCATION_RADIUS" width="100%" height="GetVar('HtmlInputHeight')" valign="center" bgcolor="GetVar('HtmlTableBgColour')" fgcolor="GetVar('HtmlFontColour')" value="spy.GetParam('snum.masks.shrink_truncation_radius')" onchange="spy.SetParam('snum.masks.shrink_truncation_radius',html.GetValue('~name~'))" > </font> </td> #ignoreif --> </ignore> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> <ignore test="strcmp(spy.gui.IsEDRefinement(), False)"> <tr ALIGN='left' width='100%%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=Masking-Info;1 --> <!-- #include row_table_on gui\blocks\row_table_on.htm;1; --> <td> <!-- #include mask_info spy.gui.tools.get_mask_info();1; --> </td> <!-- TABLE CLOSES AT THE END OF THE SECTION --> #ignoreif --> <!-- #ignoreif spy.GetParam('snum.refinement.use_solvent_mask') #ignoreif --> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> <!-- ==================================== SOLVENT MASKING INTERFACE END ==== --> </ignore> <!-- ========================================== NOSPHERA2 INTERFACE BEGIN == --> <!-- #ignoreif not spy.tools.show_nsff() <tr ALIGN='left' width='100%'> <!-- #include tool-help-first-column gui\blocks\tool-help-first-column.htm;help_ext=NoSpherA2;1 --> <!-- #include row_table_on gui\blocks\row_table_on.htm;1; --> $+ html.Snippet("gui/snippets/input-checkbox-td", "name=USE_ASPHERICAL@refine", "checked=spy.GetParam('snum.NoSpherA2.use_aspherical')", "label=NoSpherA2 ", "height=0", "td1=<td align='left' width="22%">", "bgcolor=GetVar(HtmlTableFirstcolColour)", "onclick=spy.NoSpherA2.toggle_GUI()") $- <!-- #ignoreif spy.GetParam('snum.NoSpherA2.use_aspherical') <td> Use non-spherical atomic scattering factors </td> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> #ignoreif --> <!-- #ignoreif not spy.GetParam('snum.NoSpherA2.use_aspherical') $+ html.Snippet("gui/snippets/input-checkbox-td", "name=calculate_new@refine", "label=Update Table", "bgcolor=GetVar(HtmlTableFirstcolColour)", "td1=<td align='left' width="22%">", "checked=spy.GetParam('snum.NoSpherA2.Calculate')", "onclick=spy.SetParam('snum.NoSpherA2.Calculate', html.GetState('~name~'))>>if strcmp(spy.GetParam('snum.NoSpherA2.Calculate'),True) then 'html.ItemState h3-NoSpherA2-extras 1' else 'html.ItemState h3-NoSpherA2-extras 2'") $- <!-- #ignoreif spy.GetParam('snum.NoSpherA2.Calculate') <td width='35%' align='right'> $+ html.Snippet("gui/snippets/input-combo", "name=SNUM_REFINEMENT_NSFF_TSC_FILE", "items=spy.NoSpherA2.get_tsc_file_dropdown_items()", "value=spy.GetParam('snum.NoSpherA2.file')", "onchange=spy.SetParam('snum.NoSpherA2.file',html.GetValue('~name~'))", "onchangealways=True" ) $- </td> <td width='20%' align='right' > <b>.tsc File</b> </td> #ignoreif --> <!-- #ignoreif not spy.GetParam('snum.NoSpherA2.Calculate') <td width='35%' align='left'> $+ html.Snippet("gui/snippets/input-combo", "name=SNUM_REFINEMENT_NSFF_SOURCE", "items='Please Select';strcat(spy.NoSpherA2.getwfn_softwares(), spy.gui.GetFileListAsDropdownItems(FilePath(),'wfn;wfx;gbw;molden'))", "value=spy.GetParam('snum.NoSpherA2.source')", "onchange=spy.NoSpherA2.change_tsc_generator(html.GetValue('~name~'))", "onchangealways=True" ) $- </td> <td width='20%' align='right'> <b>Source of .tsc</b> </td> #ignoreif --> <td> $spy.MakeHoverButton('toolbar-delete', 'spy.NoSpherA2.wipe_wfn_jobs_folder()') </td> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> <!-- #include NoSpherA2_refine_interface ..\util\pyUtil\NoSpherA2\NoSpherA2_refine_interface.htm;help_ext=NoSpherA2 Refinement;1; --> <!-- #include row_table_off gui\blocks\row_table_off.htm;1; --> #ignoreif --> -- NSFF not used #ignoreif --> -- NSFF disabled <!-- ========================================== NOSPHERA2 INTERFACE END ==== --> <!-- #ignoreif not(ostr.like(spy.GetParam(snum.refinement.program), "olex2.refine*")) <!--FIRST LINE OF ED STUFF--> <!-- #ignoreif not spy.ac.isMEDEnabled() <!-- #ignoreif not(spy.IsEDData()) <table border="0" width="$GetVar(HtmlTableWidth)" cellpadding="1" cellspacing="1" bgcolor="$GetVar(HtmlTableFirstcolColour)"> <!-- #includeif strcmp(GetVar(ACED_DEV),True) ed_gui basedir()/util/pyUtil/ACED7d/ED_refine_interface.htm;gui\blocks\tool-h3-off.htm;image=h3-ED-Settings;onclick=;1; --> <!-- #includeif not(strcmp(GetVar(ACED_DEV),True)) ed_gui basedir()/util/pyUtil/ACED/ED_refine_interface.htm;gui\blocks\tool-h3-off.htm;image=h3-ED-Settings;onclick=;1; --> </table> #ignoreif --> #ignoreif --> <!--END OF FIRST LINE OF ED STUFF--> <!--SECOND LINE OF ED STUFF--> <!-- #ignoreif not spy.ac.isMEDEnabled() <!-- #ignoreif not(spy.IsEDData()) <table border="0" width="$GetVar(HtmlTableWidth)" cellpadding="1" cellspacing="1" bgcolor="$GetVar(HtmlTableFirstcolColour)"> <!-- #includeif strcmp(GetVar(ACED_DEV),True) ed_gui_extra basedir()/util/pyUtil/ACED7d/ED_refine_interface_extra.htm;gui\blocks\tool-h3-off.htm;image=h3-ED-Dynamical-Data;onclick=;2; --> <!-- #includeif not(strcmp(GetVar(ACED_DEV),True)) ed_gui_extra basedir()/util/pyUtil/ACED/ED_refine_interface_extra.htm;gui\blocks\tool-h3-off.htm;image=h3-ED-Dynamical-Data;onclick=;2; --> </table> #ignoreif --> #ignoreif --> <!--END OF SECOND LINE OF ED STUFF--> <!--THIRD LINE OF ED STUFF--> <!-- #ignoreif not spy.ac.isMEDEnabled() <!-- #ignoreif not(spy.IsEDData()) <table border="0" width="$GetVar(HtmlTableWidth)" cellpadding="1" cellspacing="1" bgcolor="$GetVar(HtmlTableFirstcolColour)"> <!-- #ignoreif strcmp(spy.GetParam('olex2.debug'),False) --> <!-- #includeif strcmp(GetVar(ACED_DEV),True) ed_gui_testing basedir()/util/pyUtil/ACED7d/ED_refine_interface_testing.htm;gui\blocks\tool-h3-off.htm;image=h3-ED-Testing;onclick=;2; --> <!-- #includeif strcmp(GetVar(ACED_DEV),False) ed_gui_testing basedir()/util/pyUtil/ACED/ED_refine_interface_testing.htm;gui\blocks\tool-h3-off.htm;image=h3-ED-Testing;onclick=;2; --> <!-- ignoreif# olex2.debug --> </table> #ignoreif --> #ignoreif --> <!--END OF THIRD LINE OF ED STUFF--> #ignoreif --> <!-- olex2.refine --> #ignoreif --> <!-- Closes if not ires --> <!-- ================================== --> <!-- FOOTER BELOW LEAVE UNTOUCHED! --> <!-- ================================= --> </table> <table border="0" width="$GetVar(HtmlTableWidth)" cellpadding="1" cellspacing="1" bgcolor="$GetVar(HtmlTableFirstcolColour)"> <!-- #includeif fs.Exists('refinement-settings-extra.htm') refinement-settings-extra refinement-settings-extra.htm;gui\blocks\tool-h3-off.htm;image=h3-Refinement-Settings-Extra;colspan=1;onclick=;2; --> </table>