QUESTDB_website/content/multipledataset.html

---
title: "Multiple dataset"
date: 2019-09-27 16:41
draft: false
---
<link rel="stylesheet" type="text/css" href="/css/modal.css" />
<link rel="stylesheet" type="text/css" href="/css/form.css" />
<link rel="stylesheet" type="text/css" href="/css/table.css" />
<link rel="stylesheet" type="text/css" href="/css/emoji.css" />
<script src="/js/data.js" type="text/javascript"></script>
<script src="/js/loadAllData.js" type="text/javascript"></script>
<script src="/js/getFullDataPath.js" type="text/javascript"></script>
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<script src="/js/trueTypeOf.js" type="text/javascript"></script>
<script src="/js/uniq.js"></script>
<script src="/js/processingIndicator.js"></script>
<script src="/js/noNan.js"></script>
<script src="/js/websiteFile.js"></script>
<script src="/js/getPublis.js"></script>
<script src="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js"
  type="text/javascript"></script>
<script src="/js/DOICache.js"></script>
<script src="/js/nestedCheckbox.js"></script>
<script src="/js/selectSelectAll.js"></script>
<script src="/js/numberRangeChange.js"></script>
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
<script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
<script src="/js/numberUtils.js"></script>
<script>
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      cbextl.append(cbli);
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    await MathJax.typesetPromise();
    delete (cbextl)
    delete (extl)
    delete (vertkindtl)
    window.doiCache = new DOICache()
    await loadFiles()
  }
  async function loadFiles() {
    processingIndicator.isActive = true
    var chks = []
    proms = []
    proms.push(getAbsFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Absorbtion)));
    proms.push(getFluoFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Fluorescence)))
    window.defaultDats = []
    for (const subproms of proms) {
      const sub = await Promise.all(subproms)
      for (const doi of uniq(sub.map(d => d.DOI.string))) {
        const subdoi = sub.filter(d => d.DOI.string === doi)
        for (mol of uniq(subdoi.map(d => d.molecule))) {
          const submol = subdoi.filter(d => d.molecule === mol)
          const TBE = submol.find((d) => d.method.isTBE)
          if (TBE !== undefined) {
            for (dat of submol.filter((d) => d !== TBE)) {
              dat.CopyExcitationsTypeFrom(TBE)
            }
          }
        }
      }

      window.defaultDats = window.defaultDats.concat(sub)
    }
    processingIndicator.isActive = false
    reloadCustomFiles()
  }
  async function reloadCustomFiles() {
    window.dats = window.defaultDats;
    const kinds = new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
    for (const el of $('#form_dat > fieldset > div > input[type="file"')) {
      if (kinds.has(el.name)) {
        for (const f of el.files) {
          const dat = await VertDataFile.loadAsync(f, kinds.get(this.name))
          window.dats.push(dat)
        }
      }
    }
    reloadSelect("DOI")
  }
  async function clearSelect(BeforeName = null) {
    var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
    selects.add($('#sel_ref'))
    selects.each(function () {
      $(this).empty()
    })
  }

  function getAllSelect() {
    return $('#form_dat > fieldset > div > select')
  }

  function getAllSelectAfter(Name, include = false) {
    const selects = getAllSelect()
    var index = selects.index($(`[name="${Name}"]`))
    if (!include) {
      index++
    }
    return selects.slice(index)
  }
  function getAllSelectBefore(Name, include = false) {
    const selects = getAllSelect()
    var index = selects.index($(`[name="${Name}"]`))
    if (include) {
      index++
    }
    return selects.slice(0, index)
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  async function reloadNextSelect(e) {
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    const isLast = afters.length == 0
    if (!isLast) {
      await reloadSelect(afters.prop("name"))
    }
    const fillArray = ["molecule"]
    if (fillArray.includes(afters.prop("name"))) {
      selectSelectAll(afters.first())
    }
    var submit = $(e.target.form).find(':submit')
    submit.prop("disabled", !isLast)

  }
  async function reloadSelect(name) {
    clearSelect(name)
    var selects = getAllSelectBefore(name, true)
    var currentselect = selects.last()
    selects = selects.slice(0, selects.length - 1)
    const vals = uniq(window.dats.filter(d => {
      return Array.from(selects).every((el) => {
        return $(el).val().includes(getSelectValue(d, el.name))
      })
    }).map((d) => getSelectValue(d, name)))
    const sets = await (async ()=>{
      if(name === "DOI"){
        const publis=await getPublis()
        const sets=publis.sets
        return sets
      }
      else{
        return undefined
      }
    })()
    for (const val of vals) {
      if (val !== null) {
        $("<option/>", {
          value: val
        }).text((name === "DOI" && sets.has(val)) ? sets.get(val) : val.toString()).appendTo(currentselect)
      }
    }
  }
  function getSelectValue(data, name) {
    switch (name) {
      case "method":
        return data.method.name
        break;
      case "basis":
        return data.method.basis
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        return data.DOI.string
      default:
        return data[name]
        break;
    }
  }
  async function reloadStat() {
    processingIndicator.isActive = true
    var stb = $("#stat_table > tbody")
    $("#graph_div").empty()
    $(stb).empty()
    var refstr = $("#sel_ref option:selected").val()
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      const key = JSON.stringify([d.method, d.DOI.string])
      if (!(sdatdic.has(key))) {
        sdatdic.set(key, new Map())
      }
      const myT1s=T1ref.get(d.DOI.string).get(d.molecule)
      for (const exc of d.excitations) {
        var allowT1=false
        const T1Key=JSON.stringify((exc.initial,exc.final))
        const T1range=filterParams.T1
        if (T1range.min===0 && T1range.max===100) {
          allowT1=true
        } else if (myT1s.has(T1Key)) {
          const T1Val=myT1s.get(T1Key)
          if (T1range.min<=T1Val && T1Val<=T1range.max) {
          allowT1=true
          }
        }
        const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind])
        const keydic = sdatdic.get(key)
        if ((!exc.isUnsafe || window.filterParams.unsafe) && ((exc.type & window.filterParams.exType) !== 0) && ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) && allowT1) {
          if (!(keydic.has(key2))) {
            keydic.set(key2,exc.value)
          }
        }
      }
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    var sdic = new Map()
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          sdic.set(key, [])
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        sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
      }
    }
    sdic.delete(refstr)
    var graphdat = []
    for (const [keystr, vals] of sdic) {
      row = $("<tr/>")
      key = JSON.parse(keystr)
      Reflect.setPrototypeOf(key[0], method.prototype)
      //Reflect.setPrototypeOf(key[1], DOI.prototype)
      th = $("<th/>", { scope: "column" })
      const [meth, doi] = key
      th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
      var thdoi = th.clone()
      var publi = doiCache.get(doi, true)
      const publis = await getPublis()
      const sets=publis.sets
      if (sets.has(doi)) {
        var str = sets.get(doi)
        $(thdoi).append(str + " ")
      }
      $("<a/>", {
        href: new DOI(doi).url,
        target: "_blank"
      }).html(publi.format('citation', {
        format: 'html',
        lang: 'en-US'
      })).appendTo(thdoi)
    $(row).append(thdoi)
    const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
    const avals = noNanVals.map(v => Math.abs(v))
    for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
      $("<td/>").text(noNanFixed(val, 2)).appendTo(row)
    }
    $(stb).append(row)
    var box = {
      x: noNanVals,
      amean: ss.mean(avals).toFixed(3),
      name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
      type: 'box',
      boxmean: 'sd'
    };
    graphdat.push(box)
  }
  var layout = {
    paper_bgcolor: 'rgba(0,0,0,0)',
    plot_bgcolor: 'rgba(0,0,0,0)',
    gap: 0,
    legend: {
      traceorder: 'reversed',
    },
    xaxis: {
      title: {
        text: 'Energy (eV)',
      }
    },
    bgcolor: '#E2E2E2',
    bordercolor: '#FFFFFF',
    borderwidth: 2,
    // autosize: false,
    width: 850,
    height: 500,
    margin: {
      l: 0,
      r: 10,
      b: 15,
      t: 20,
      pad: 0,
    },
  }
  Plotly.newPlot('graph_div', graphdat, layout);
  processingIndicator.isActive = false
  }
  async function reloadContent() {
    window.filterParams = {unsafe:$("#cb_unsafe").prop("checked"),
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     exVertKind:Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
     T1:{
       min:parseFloat($("#T1min").val()),
       max:parseFloat($("#T1max").val())
     }
    }
    doiCache.clear()
    processingIndicator.isActive = true
    const LatexInline = ['\\(', '\\)']
    window.filtData = window.dats
    $('#form_dat > fieldset > div > select').each(function () {
      const prop = $(this).attr("name")
      const values = $(this).val()
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        delete (val)
      })
    })
    window.T1ref=new Map()
    var dois = new Set(window.filtData.map((d) => d.DOI.string))
    var mols = new Set(window.filtData.map((d) => d.molecule))
    await window.doiCache.addRange(dois)
    for (const doi of dois) {
      window.T1ref.set(doi,new Map())
      for (const mol of mols) {
        window.T1ref.get(doi).set(mol,new Map())
        var TBESortdat=window.dats.filter(d=>d.DOI.string===doi && d.molecule===mol).sort((d1,d2)=>{
          if (d1.method.isTBE && !d2.method.isTBE) {
            return -1
          } else if(!d1.method.isTBE && d2.method.isTBE) {
            return 1
          } else if (d1.method.isTBE && d2.method.isTBE) {
            if (d1.method.name==="TBE(FC)" && d2.method.name==="TBE") {
              return -1
            } else if(d1.method.name==="TBE" && d2.method.name==="TBE(FC)") {
              return 1
            }
            else {
              return 0
            }
          }
        })
        if (TBESortdat.length>0 && TBESortdat[0].method.isTBE) {
          for (const exc of TBESortdat[0].excitations) {
            window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial,exc.final)),exc.T1)
          }
        }
      }
    }
    $(sel_ref).empty()
    for (const el of uniq(window.filtData.map(d => [d.method, d.DOI.string]))) {
      op = $("<option/>", {
        value: JSON.stringify(el)
      }).text(el[0])
      if (el[0].name.includes("TBE")) {
        $(sel_ref).prepend(op)
      }
      else {
        $(sel_ref).append(op)
      }
    }
    $(sel_ref).prop("selectedIndex", 0);
    var data = $("#data")
    $(data).empty();
    if (window.filtData.length > 0) {
      const sets = (await getPublis()).sets
      for (const doi of doiCache.keys()) {
        paperdata = window.filtData.filter((d) => {
          return d.DOI.string == doi
        })
        var methods = uniq(paperdata.map(d => d.method))
        const sortedMethods = methods.sort((a, b) => {
          if (a.isTBE && !b.isTBE) {
            return -1
          }
          else if (a.isTBE && b.isTBE) {
            if (a.basis!=="CBS" && b.basis==="CBS") {
              return -1
            }
            else {
              return 1
            }
          }
          else if (!a.isTBE && b.isTBE) {
            return 1
          }
          else {
            return 0
          }
        })
        var div = $('<div/>').appendTo(data)
        $("<h1/>").text(sets.get(doi)).appendTo(div)
        var table = $("<table/>").addClass("datatable").appendTo(div)
        var head = $("<tr/>")
        $("<thead/>").addClass("sticky").append(head).appendTo(table)
        var tbody = $("<tbody/>").appendTo(table)
        var th = $("<th/>", { scope: "column" })
        head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
        head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011'))))
        adjustSticky();
        datadic = new Map()
        for (const dat of paperdata) {
          const key1 = dat.molecule;
          const myT1s=T1ref.get(dat.DOI.string).get(dat.molecule)
          if (!datadic.has(key1)) {
            datadic.set(key1, new Map())
          }
          const key3 = JSON.stringify(dat.method)
          for (const ex of dat.excitations) {
            Reflect.setPrototypeOf(ex.type, excitationType.prototype)
            var allowT1=false
            const T1Key=JSON.stringify((ex.initial,ex.final))
            const T1range=filterParams.T1
            if (T1range.min===0 && T1range.max===100) {
              allowT1=true
            } else if (myT1s.has(T1Key)) {
              const T1Val=myT1s.get(T1Key)
              if (T1range.min<=T1Val && T1Val<=T1range.max) {
                allowT1=true
              }
            }
            if (((window.filterParams.exType & ex.type) !== 0) && ((window.filterParams.exVertKind & ex.VertExcitationKind) !== 0) && allowT1) {
              const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
              if (!datadic.get(key1).has(key2)) {
                datadic.get(key1).set(key2, new Map())
              }
              datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
            }
          }
        }
        for (const [molecule, moldat] of datadic.entries()) {
          var printmol = true;
          for (const [jsonex, exdat] of moldat.entries()) {
            const ex = JSON.parse(jsonex)
            Reflect.setPrototypeOf(ex[0], state.prototype)
            Reflect.setPrototypeOf(ex[1], state.prototype)
            Reflect.setPrototypeOf(ex[2], excitationType.prototype)
            Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
            var tr = $("<tr/>")
            if (printmol) {
              $("<th/>", { scope: "row", rowspan: moldat.size }).text(molecule).appendTo(tr)
              printmol = false
            }
            var Vertkindtext = ""
            if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
              Vertkindtext = String.raw`[\mathrm{F}]`
            }
            if(ex[2].description.string){
              desctex="("+ex[2].description.string+")"
            }
            $("<th/>", { scope: "rowgroup" }).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex} ${LatexInline[1]}`).appendTo(tr)
            var entries = Array.from(exdat.entries())
            for (const method of sortedMethods) {
              td = $("<td/>").addClass("NumberCell")
              kv = entries.find(x => {
                return JSON.stringify(method) == x[0]
              })
              if (kv !== undefined) {
                const [val, unsafe] = kv[1]
                if (unsafe) {
                  td.append($("<span/>", { title: "unsafe value", role: "img", "aria-label": "Warning" }).addClass("emoji").text('⚠'))
                }
                if (unsafe && !filterParams.unsafe) {
                  td.append($("<s/>").append(val.toString()))
                }
                else {
                  td.append(val.toString())
                }
              }
              tr.append(td)
            }
            tbody.append(tr)
          }
        }
      }
      await MathJax.typesetPromise()
    }
    await reloadStat()
  }
  async function submitdat() {
    window.onbeforeunload = () => { return ''; }
    await reloadContent();
  }
</script>
{{< getDataFilesName >}}
<noscript>
  <p style="background-color: red; color: white; font-size: 20; font-weight: bold;">
    <span role="img" aria-label="Warning" class="emoji">⚠</span>
    <span>This website work only if JavaScript is enable. You must enable
      JavaScript.
      <a href="https://www.enable-javascript.com/" target="_blank">How to enable JavaScript ?</a></span>
  </p>
</noscript>
<p>
  In this page you can compare multiple dataset and have somme statistics to evaluate method or basis accuracy.
  For this follow this steps
  <ol>
    <li>Add custom files</li>
    <ul>
      <li>Absorption</li>
      <li>Fluorescence</li>
    </ul>
    <li>Choose each parameter (of course you can select multiples values for each) you can use the the <buttongit
        disabled>Select all</button> button to select all items <span hidden
          data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the <kbd
            data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
            data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd> shortcut key</span></li>
    <ul id="SelectList"></ul>
    <li>Choose filters:</li>
    <ul>
      <li>Choose what kind of vertical excitations you want</li>
      <ul id="exVertKindList"></ul>
      <li>Choose other excitation parameters you want</li>
      <ul id="exTypeList"></ul>
      <li>Choose if you want to include unsafe values in statistics</li>
    </ul>
    <li>Select a reference from <strong>already selected data</strong> (by default first is selected -it's the <abbr
        title="Theoretical best estimate">TBE</abbr> if present- is already selected)</li>
    <li>Now you can see the list of selected data and some statistics about these data</li>
  </ol>
</p>
<form id="form_dat" action="javascript:submitdat()" method="post">
  <fieldset>
    <legend>Import custom files</legend>
    <div>
      <label for="absFiles_input">Add custom absorption data files</label>
      <input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
    </div>
    <div>
      <label for="fluoFiles_input">Add custom fluorescence data files</label>
      <input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
    </div>
  </fieldset>
  <fieldset class="table">
    <div style="display: inline-block;">
      <label for="DOI_select">Sets</label>
      <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="DOI_select" name="DOI" onchange="reloadNextSelect(event)"></select>
    </div>
    <div style="display:inline-block">
      <label for="mol_select">Molecules</label>
      <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="mol_select" name="molecule" onchange="reloadNextSelect(event)"></select>
    </div>
    <br />
    <div style="display: inline-block;">
      <label for="method_select">Methods</label>
      <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="method_select" name="method" onchange="reloadNextSelect(event)"></select>
    </div>
    <div style="display: inline-block;">
      <label for="basis_select">Basis sets</label>
      <button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
      <select multiple id="basis_select" name="basis" onchange="reloadNextSelect(event)"></select>
    </div>
  </fieldset>
  <fieldset>
    <legend>Vertical excitation kind</legend>
    <ul class="nestedCbList" style="padding-left: 0em;">
      <li>
        <input type="checkbox" checked onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
        <label for="cb_fileType_All"> All</label>
      </li>
      <ul class="nestedCbList" id="cb_exVertKindList">
        <li>
          <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
          <label for="cb_abs">Absorption</label>
        </li>
        <li>
          <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
          <label for="fluo">Fluorescence</label>
      </ul>
      </li>
  </fieldset>
  <fieldset id="excitationFilter">
    <legend>Filters</legend>
    <ul class="nestedCbList" style="padding-left: 0em;">
      <li>
        <input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_exType_All"></input>
        <label for="cb_exType_All"> All</label>
      </li>
      <ul id="cb_exTypeList" class="nestedCbList">
      </ul>
      <li id="li_cb_unsafe">
        <input type="checkbox" id="cb_unsafe" name="unsafe">
        <label for="cb_unsafe">Unsafe</label>
      </li>
  </fieldset>
  <fieldset>
    <legend>%T1</legend>
    <input class="range min" airia-label="Minimum value" type="number" id="T1min" step="0.01" onchange="numberRangeChange(event)" min="0" value="0">
    <span>\(\leq \mathrm{\%T1} \leq\)</span>
    <input class="range max" airia-label="Maximum value" type="number" id="T1max" step="0.01" onchange="numberRangeChange(event)" max="100" value="100">
  </fieldset>
  <input type="submit" disabled=true value="Load"></input>
</form>
<form id="form_ref">
  <label for="sel_ref">Reference</label>
  <select id="sel_ref" onchange="reloadStat()"></select>
</form>
<section id="data">
</section>
<section>
  <table id="stat_table" class="datatable">
    <thead class="sticky">
      <th scope="col">Method</th>
      <th scope="col">Set</th>
      <th scope="col">Min</th>
      <th scope="col">Max</th>
      <th scope="col">MSE</th>
      <th scope="col">MAE</th>
      <th scope="col">Median</th>
      <th scope="col">Absolute Median</th>
      <th scope="col">RMS</th>
      <th scope="col">Variance</th>
      <th scope="col">Standard deviation</th>
    </thead>
    <tbody>
    </tbody>
    <div id="graph_div"></div>
  </table>
</section>
{{< waitModal >}}