Basis Set $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_basis@refine", "items=spy.NoSpherA2.getBasisListStr()", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.basis_name')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.basis_name', html.GetValue('~name~'))") $- Method $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_method@refine", "items='Hartree-Fock<-rhf;B3LYP<-rks'", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.method')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.method', html.GetValue('~name~'))") $- CPUs $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_cpus@refine", "items=spy.NoSpherA2.getCPUListStr()", "value=spy.GetParam('snum.refinement.cctbx.nsff.ncpus')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.ncpus', html.GetValue('~name~'))>>html.Update()") $- Mem(Gb) $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_mem", "value=spy.GetParam('snum.refinement.cctbx.nsff.mem')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.mem', html.GetValue('~name~'))") $- Charge $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_Charge", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.charge')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.charge', html.GetValue('~name~'))", ) $- Multiplicity $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_Multiplicity", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.multiplicity')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.multiplicity', html.GetValue('~name~'))", ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=H_Aniso", "label=H Aniso", "checked=spy.GetParam('snum.refinement.cctbx.nsff.tsc.h_aniso')", "oncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.h_aniso','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.h_aniso','False')" ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=H_Afix 0", "label=No Afix", "checked=spy.GetParam('snum.refinement.cctbx.nsff.tsc.h_afix')", "oncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.h_afix','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.h_afix','False')" ) $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=Keep_WFN", "label=Keep WFN", "checked=spy.GetParam('snum.refinement.cctbx.nsff.tsc.keep_wfn')", "oncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.keep_wfn','True')", "bgcolor=GetVar(HtmlTableRowBgColour)", "onuncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.keep_wfn','False')" ) $- Cluster r $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_cluster_radius@refine", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.cluster_radius')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.cluster_radius', html.GetValue('~name~'))") $- DIIS Conv. $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_DIIS@refine", "items='0.1;0.01;0.001;0.0001;0.00001'", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.DIIS')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.DIIS', html.GetValue('~name~'))") $- $+ html.Snippet("gui/snippets/input-checkbox-td", "name=NoSpherA2_cluster_grow@refine", "label=Complete Cluster", "bgcolor=GetVar(HtmlTableRowBgColour)", "checked=spy.GetParam('snum.refinement.cctbx.nsff.tsc.cluster_grow')", "oncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.cluster_grow','True')", "onuncheck=spy.SetParam('snum.refinement.cctbx.nsff.tsc.cluster_grow','False')" ) $- #ignoreif --> SCF Conv. Thresh. $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_ORCA_SCF_Conv@refine", "items='SloppySCF;LooseSCF;NormalSCF;StrongSCF;TightSCF;VeryTightSCF;ExtremeSCF'", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.ORCA_SCF_Conv')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.ORCA_SCF_Conv', html.GetValue('~name~'))") $- SCF Conv. Strategy $+ html.Snippet("gui/snippets/input-combo", "name=NoSpherA2_ORCA_SCF_Strategy@refine", "items='EasyConv;NormalConv;SlowConv;VerySlowConv'", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.ORCA_SCF_Strategy')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.ORCA_SCF_Strategy', html.GetValue('~name~'))") $- #ignoreif --> Grouped Parts $+ html.Snippet("gui/snippets/input-text", "name=NoSpherA2_Disorder_Groups@refine", "value=spy.GetParam('snum.refinement.cctbx.nsff.tsc.Disorder_Groups')", "onchange=spy.SetParam('snum.refinement.cctbx.nsff.tsc.Disorder_Groups', html.GetValue('~name~'))") $- #ignoreif --> #ignoreif --> $+ html.Snippet(GetVar(default_link), "value=Show Residual Density", "onclick=spy.SetParam('snum.map.type','diff')>>spy.SetParam('snum.map.source','fcf')>>spy.gui.maps.MapView('off')>>spy.gui.maps.MapView('on')", ) $- $+ html.Snippet(GetVar(default_link), "value=Show Deformation Density", "onclick=spy.SetParam('snum.map.type','fcfmc')>>spy.SetParam('snum.map.source','fcf')>>spy.gui.maps.MapView('off')>>spy.gui.maps.MapView('on')", ) $- %Res%/Å $+ html.Snippet("gui/snippets/input-text", "name=SET_SNUM_MAP_RESOLUTION_NoSpherA2", "value=spy.GetParam('snum.map.resolution')", "onchange=spy.SetParam('snum.map.resolution',html.GetValue(~name~))>>spy.gui.maps.MapView('off')", "onchangealways=True", ) $- #ignoreif --> No proper fcf found! (include List 3 or 6 in .ins maybe?) #ignoreif --> $spy.gui.maps.SetXgridView() #ignoreif --> #ignoreif -->