| HAR Interface |
Samples: |
$+
html.Snippet(GetVar(default_link),
"value=epoxide",
"name=SAMPLE1",
"onclick=spy.tonto.har.sample_folder('epoxide')",
"td1="
)
$-
$+
html.Snippet(GetVar(default_link),
"value=alanine",
"name=SAMPLE2",
"onclick=spy.tonto.har.sample_folder('alanine')",
"td1= | "
)
$-
|
Basis
|
$+
html.Snippet("gui/snippets/input-combo",
"name=tonto_har_basis",
"items=spy.tonto.HAR.getBasisListStr()",
"value=GetVar('settings.tonto.HAR.basis.name')",
"onchange=SetVar('settings.tonto.HAR.basis.name', html.GetValue('~name~'))")
$-
|
Method
|
$+
html.Snippet("gui/snippets/input-combo",
"name=tonto_method",
"items='Restricted Hartee-Fock<-rhf;Restricted Kohn-Sham<-rks'",
"value=GetVar('settings.tonto.HAR.method')",
"onchange=SetVar('settings.tonto.HAR.method', html.GetValue('~name~'))")
$-
|
Refine Hydrogen |
$+
html.Snippet("gui/snippets/input-combo", "name=tonto_har_h_refinement",
"items='positions only;isotropic;anisotropic;not'",
"value=GetVar('settings.tonto.HAR.hydrogens')",
"onchange=SetVar('settings.tonto.HAR.hydrogens', html.GetValue('~name~'))")
$- |
Dispersion |
$+
html.Snippet("gui/snippets/input-checkbox",
"name=tonto_har_dispersion",
"checked=GetVar('settings.tonto.HAR.dispersion')",
"onclick=SetVar('settings.tonto.HAR.dispersion', html.GetState('~name~'))")
$-
|
Auto-Grow |
$+
html.Snippet("gui/snippets/input-checkbox",
"name=tonto_har_autogrow",
"checked=GetVar('settings.tonto.HAR.autogrow')",
"onclick=SetVar('settings.tonto.HAR.autogrow', html.GetState('~name~'))")
$-
|
Initial IAM |
$+
html.Snippet("gui/snippets/input-checkbox",
"name=auto_refine",
"checked=GetVar('settings.tonto.HAR.autorefine')",
"onclick=SetVar('settings.tonto.HAR.autorefine', html.GetState('~name~'))")
$-
|
Cluster radius |
$+
html.Snippet("gui/snippets/input-text",
"name=tonto_har_cluster_radius",
"value=GetVar('settings.tonto.HAR.cluster.radius')",
"onchange=SetVar('settings.tonto.HAR.cluster.radius', html.GetValue('~name~'))")
$-
|
Complete Cluster |
$+
html.Snippet("gui/snippets/input-checkbox",
"name=tonto_har_cluster_grow",
"checked=GetVar('settings.tonto.HAR.cluster-grow')",
"onclick=SetVar('settings.tonto.HAR.cluster-grow', html.GetState('~name~'))")
$-
|
f/sig threshold |
$+
html.Snippet("gui/snippets/input-text", "name=tonto_i_threshold",
"value=GetVar('settings.tonto.HAR.intensity_threshold.value')",
"onchange=SetVar('settings.tonto.HAR.intensity_threshold.value', html.GetValue('~name~'))")
$- |
$+
html.Snippet(GetVar(default_link),
"name=update_info",
"value=Check Output",
"onclick=html.Update",
"td1=",
)
$-
|
every
|
$+
html.Snippet("gui/snippets/input-text",
"name=checking_interval",
"value=spy.GetParam(harp.check_output_interval)",
"onleave=spy.SetParam(harp.check_output_interval, html.GetValue('~name~'))>>html.Update"
)
$-
|
seconds
|
$+
html.Snippet(GetVar(default_link),
"name=tonto_har_run",
"value=Start HAR",
"onclick=spy.tonto.HAR.launch()"
)
$-
$spy.tonto.HAR.list_jobs()