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Add filters for molecule size (defined by the number of non-H atoms)

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This commit is contained in:
Mickaël Véril 2020-09-29 11:31:48 +02:00
parent 3088f44e9e
commit 7273c3f392
1 changed files with 45 additions and 0 deletions
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45
content/dataset.html
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@ -149,6 +149,18 @@ draft: false
molecule:d.molecule
}
})))
const nHnums=window.geoms.map((g)=>{
return g.molecule.atoms.count((a)=>a.label!=="H")
})
var nHmin = ss.min(nHnums)
$("#nHmin").attr("min",nHmin).val(nHmin)
var nHmax = ss.max(nHnums)
$("#nHmax").attr("max",nHmax).val(nHmax)
const mols = uniq(window.geoms.map(g=>g.parseMetadata().molecule))
const shownHunknow=window.dats.some((d)=>!mols.includes(d.molecule))
if (shownHunknow) {
$("#cb_nHUnknow").parent().show()
}
}
async function reloadCustomFiles() {
window.dats = window.defaultDats;
@ -413,11 +425,17 @@ draft: false
T1: {
min: parseFloat($("#T1min").val()),
max: parseFloat($("#T1max").val())
},
nHnum: {
min: parseInt($("#nHmin").val(),10),
max: parseInt($("#nHmax").val(),10),
allowUnknow:$("#cb_nHUnknow").is(':checked')
}
}
window.doiCache.clear()
processingIndicator.isActive = true
window.filtData = window.dats
//Filter with select
getAllSelect().each(function () {
const prop = $(this).attr("name")
const values = getAllVals(this)
@ -429,6 +447,21 @@ draft: false
delete (val)
})
})
// Filter with molSize
const allowednHSize=window.filterParams.nHnum
window.filtData=window.filtData.filter((d)=>{
const geom=window.geoms.find((g)=>{
const met=g.parseMetadata()
return met.molecule === d.molecule && JSON.stringify(met.method) === JSON.stringify(d.geometry)
})
if (geom) {
const size = geom.molecule.atoms.count(a=>a.label!=="H")
return (allowednHSize.min <= size && size <= allowednHSize.max)
}
else {
return allowednHSize.allowUnknow
}
})
window.T1ref = new Map()
var exSets = new uniq(window.filtData.map((d) => d.set))
var mols = new Set(window.filtData.map((d) => d.molecule))
@ -727,6 +760,18 @@ draft: false
</li>
</fieldset>
<br>
<fieldset>
<legend>Molecule Size</legend>
<p>Select the molecule size (by the number of non H atoms)</p>
<input class="range min" airia-label="Minimum value" type="number" id="nHmin" onchange="numberRangeChange(event)">
<span>\(\leq \text{non-H atoms} \leq\)</span>
<input class="range max" airia-label="Maximum value" type="number" id="nHmax" onchange="numberRangeChange(event)">
<div hidden=true>
<input type="checkbox" id="cb_nHUnknow" name="nHUnknoww">
<label for="cb_nHUnknow">Unknow Size</label>
</div>
</fieldset>
<br>
<fieldset>
<legend>\(\mathrm{\%T_1}\)</legend>
<p>Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions </p>