mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
Use same class for Absorption and fluorescence files and improve select
This commit is contained in:
parent
7d5d38a1e9
commit
976a56adac
@ -21,6 +21,7 @@ draft: false
|
||||
type="text/javascript"></script>
|
||||
<script src="/js/DOICache.js"></script>
|
||||
<script src="/js/nestedCheckbox.js"></script>
|
||||
<script src="/js/selectSelectAll.js"></script>
|
||||
<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
|
||||
<script>
|
||||
window.onload = async () => {
|
||||
@ -63,25 +64,15 @@ draft: false
|
||||
delete (cbextl)
|
||||
delete (allc)
|
||||
window.doiCache = new DOICache()
|
||||
await loadFiles()
|
||||
}
|
||||
async function loadFiles() {
|
||||
processingIndicator.isActive = true
|
||||
var chks = []
|
||||
var chks = $("#form_datFiles > ul > ul > li >input[type=checkbox]:checked")
|
||||
var proms = Array.from(chks).map((c) => {
|
||||
switch (c.value) {
|
||||
case "abs":
|
||||
return getAbsFilesName().map((f) => AbsDataFile.loadAsync(f));
|
||||
break;
|
||||
case "fluo":
|
||||
return getFluoFilesName().map((f) => FluoDataFile.loadAsync(f));
|
||||
break;
|
||||
default:
|
||||
return []
|
||||
break;
|
||||
}
|
||||
})
|
||||
window.dats = []
|
||||
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) {
|
||||
var sub = await Promise.all(subproms)
|
||||
for (mol of uniq(sub.map(d => d.molecule))) {
|
||||
@ -91,34 +82,21 @@ draft: false
|
||||
dat.CopyExcitationsTypeFrom(TBE)
|
||||
}
|
||||
}
|
||||
window.dats = window.dats.concat(sub)
|
||||
window.defaultDats = window.defaultDats.concat(sub)
|
||||
}
|
||||
processingIndicator.isActive = false
|
||||
reloadFileSelector()
|
||||
await reloadSelect()
|
||||
}
|
||||
function reloadFileSelector() {
|
||||
$("#customFiles_input").attr("value", "").attr("disabled", false)
|
||||
}
|
||||
|
||||
async function reloadSelect() {
|
||||
processingIndicator.isActive = true
|
||||
radioval = $('#form_dat > fieldset > input[name=datatype]:checked').val();
|
||||
const files = $("#customFiles_input")[0].files
|
||||
for (file of [...files]) {
|
||||
switch (radioval) {
|
||||
case "abs":
|
||||
var dat = await AbsDataFile.loadAsync(file)
|
||||
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)
|
||||
break;
|
||||
case "fluo":
|
||||
dat = await FluoDataFile.loadAsync(file)
|
||||
window.dats.push(dat)
|
||||
break;
|
||||
case "ZPE":
|
||||
dat = await ZPEDataFile.loadAsync(file)
|
||||
window.dats.push(dat)
|
||||
break;
|
||||
}
|
||||
}
|
||||
}
|
||||
$('#form_dat > fieldset > div > select,#sel_ref').each(function () {
|
||||
@ -150,7 +128,6 @@ draft: false
|
||||
})
|
||||
$('#form_dat > input[type="submit"').prop('disabled', false);
|
||||
processingIndicator.isActive = false
|
||||
await reloadContent()
|
||||
}
|
||||
async function reloadStat() {
|
||||
processingIndicator.isActive = true
|
||||
@ -165,9 +142,9 @@ draft: false
|
||||
sdatdic.set(key, new Map())
|
||||
}
|
||||
for (const exc of d.excitations) {
|
||||
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final])
|
||||
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind])
|
||||
const keydic = sdatdic.get(key)
|
||||
if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0)) {
|
||||
if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0) && ((exc.VertExcitationKind & window.filterParams[2]) !== 0)) {
|
||||
if (!(keydic.has(key2))) {
|
||||
keydic.set(key2, [])
|
||||
}
|
||||
@ -259,7 +236,7 @@ draft: false
|
||||
processingIndicator.isActive = false
|
||||
}
|
||||
async function reloadContent() {
|
||||
window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
|
||||
window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0), Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
|
||||
doiCache.clear()
|
||||
processingIndicator.isActive = true
|
||||
const LatexInline = ['\\(', '\\)']
|
||||
@ -349,8 +326,8 @@ draft: false
|
||||
const key3 = JSON.stringify(dat.method)
|
||||
for (const ex of dat.excitations) {
|
||||
Reflect.setPrototypeOf(ex.type, excitationType.prototype)
|
||||
if ((window.filterParams[1] & ex.type) !== 0) {
|
||||
const key2 = JSON.stringify([ex.initial, ex.final, ex.type])
|
||||
if (((window.filterParams[1] & ex.type) !== 0) && ((window.filterParams[2] & ex.VertExcitationKind) !== 0)) {
|
||||
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())
|
||||
}
|
||||
@ -365,6 +342,7 @@ draft: false
|
||||
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/>")
|
||||
var tdmol = $("<td/>")
|
||||
if (printmol) {
|
||||
@ -372,7 +350,11 @@ draft: false
|
||||
printmol = false
|
||||
}
|
||||
tr.append(tdmol)
|
||||
$("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} (${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
|
||||
var Vertkindtext = ""
|
||||
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
|
||||
Vertkindtext = String.raw`[${VertExcitationKinds.Fluorescence.LaTeX}]`
|
||||
}
|
||||
$("<td/>").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext}(${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
|
||||
var entries = Array.from(exdat.entries())
|
||||
for (const method of sortedMethods) {
|
||||
td = $("<td/>").addClass("NumberCell")
|
||||
@ -436,50 +418,58 @@ draft: false
|
||||
<li>Now you can see the list of selected data and some statistics about these data</li>
|
||||
</ol>
|
||||
</p>
|
||||
<form id="form_datFiles" action="javascript:loadFiles()" method="post">
|
||||
<legend>Data type</legend>
|
||||
<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="reloadSelect()" id="absFiles_input" name="file_abs"></input>
|
||||
</div>
|
||||
<div>
|
||||
<label for="fluoFiles_input">Add custom fluorescence data files</label>
|
||||
<input type="file" multiple onchange="reloadSelect()" 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" onclick="selectSelectAll_click(event)">Select all</button>
|
||||
<select multiple id="DOI_select" name="DOI"></select>
|
||||
</div>
|
||||
<div style="display:inline-block">
|
||||
<label for="mol_select">Molecules</label>
|
||||
<button class="SelectAll" onclick="selectSelectAll_click(event)">Select all</button>
|
||||
<select multiple id="mol_select" name="molecule"></select>
|
||||
</div>
|
||||
<br />
|
||||
<div style="display: inline-block;">
|
||||
<label for="method_select">Methods</label>
|
||||
<button class="SelectAll" onclick="selectSelectAll_click(event)">Select all</button>
|
||||
<select multiple id="method_select" name="method"></select>
|
||||
</div>
|
||||
<div style="display: inline-block;">
|
||||
<label for="basis_select">Basis sets</label>
|
||||
<button class="SelectAll" onclick="selectSelectAll_click(event)">Select all</button>
|
||||
<select multiple id="basis_select" name="basis"></select>
|
||||
</div>
|
||||
</fieldset>
|
||||
<fieldset>
|
||||
<legend>Vertical excitation kind</legend>
|
||||
<ul class="nestedCbList" style="padding-left: 0em;">
|
||||
<li>
|
||||
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fileType_All"></input>
|
||||
<label for="cb_fileType_All"> All</label>
|
||||
</li>
|
||||
<ul class="nestedCbList">
|
||||
<ul class="nestedCbList" id="cb_exVertKindList">
|
||||
<li>
|
||||
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="abs" name="datatype">
|
||||
<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="fluo" name="datatype">
|
||||
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
|
||||
<label for="fluo">Fluorescence</label>
|
||||
</ul>
|
||||
</li>
|
||||
<input type="submit" value="Load files" />
|
||||
</form>
|
||||
<form id="form_dat" action="javascript:submitdat()" method="post">
|
||||
<fieldset>
|
||||
<div>
|
||||
<label for="customFiles_input">Add custom data file</label>
|
||||
<input type="file" multiple onchange="reloadSelect()" id="customFiles_input" disabled=true></input>
|
||||
</div>
|
||||
</fieldset>
|
||||
<fieldset class="table">
|
||||
<div style="display: inline-block;">
|
||||
<label for="DOI_select">Set</label>
|
||||
<select multiple id="DOI_select" name="DOI"></select>
|
||||
</div>
|
||||
<div style="display:inline-block">
|
||||
<label for="mol_select">Molecule</label>
|
||||
<select multiple id="mol_select" name="molecule"></select>
|
||||
</div>
|
||||
<br />
|
||||
<div style="display: inline-block;">
|
||||
<label for="method_select">Method</label>
|
||||
<select multiple id="method_select" name="method"></select>
|
||||
</div>
|
||||
<div style="display: inline-block;">
|
||||
<label for="basis_select">Basis</label>
|
||||
<select multiple id="basis_select" name="basis"></select>
|
||||
</div>
|
||||
</fieldset>
|
||||
<fieldset id="excitationFilter">
|
||||
<legend>Filters</legend>
|
||||
|
||||
@ -5,6 +5,9 @@ ul.nestedCbList {
|
||||
list-style-type: none;
|
||||
padding-left: 1em;
|
||||
}
|
||||
form button.SelectAll {
|
||||
display: block;
|
||||
}
|
||||
form label{
|
||||
padding-left: 5px;
|
||||
padding-right: 5px;
|
||||
|
||||
@ -1,12 +1,12 @@
|
||||
class excitationTypes {
|
||||
static get VALENCE() { return new excitationType(1, String.raw`\mathrm{V}`) }
|
||||
static get RYDBERG() { return new excitationType(1 << 1, String.raw`\mathrm{R}`) }
|
||||
static get PiPis() { return new excitationType(1 << 2, String.raw`\pi \rightarrow \pi^\star`) }
|
||||
static get nPis() { return new excitationType(1 << 3, String.raw`n \rightarrow \pi^\star`) }
|
||||
static get Single() { return new excitationType(1 << 4, "S") }
|
||||
static get Double() { return new excitationType(1 << 5, "D") }
|
||||
static get Singlet() { return new excitationType(1 << 6, "1") }
|
||||
static get Triplet() { return new excitationType(1 << 7, "3") }
|
||||
static get VALENCE() { return new excitationType(1<< 1, String.raw`\mathrm{V}`) }
|
||||
static get RYDBERG() { return new excitationType(1 << 2, String.raw`\mathrm{R}`) }
|
||||
static get PiPis() { return new excitationType(1 << 3, String.raw`\pi \rightarrow \pi^\star`) }
|
||||
static get nPis() { return new excitationType(1 << 4, String.raw`n \rightarrow \pi^\star`) }
|
||||
static get Single() { return new excitationType(1 << 5, "S") }
|
||||
static get Double() { return new excitationType(1 << 6, "D") }
|
||||
static get Singlet() { return new excitationType(1 << 7, "1") }
|
||||
static get Triplet() { return new excitationType(1 << 8, "3") }
|
||||
// Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648
|
||||
static get Others() { return new excitationType(1 << 31, String.raw`\mathrm{Others}`) }
|
||||
static get All() {
|
||||
@ -25,7 +25,8 @@ class excitationTypes {
|
||||
return this.All().filter((x) => { value & x[1] })
|
||||
}
|
||||
}
|
||||
class excitationType {
|
||||
|
||||
class LaTeXDescribedValueBase {
|
||||
constructor(value, laTeX) {
|
||||
this.Value = value;
|
||||
this.LaTeX = laTeX
|
||||
@ -34,6 +35,12 @@ class excitationType {
|
||||
return this.Value;
|
||||
}
|
||||
}
|
||||
|
||||
class excitationType extends LaTeXDescribedValueBase{
|
||||
}
|
||||
class VertExcitationKind extends LaTeXDescribedValueBase{
|
||||
|
||||
}
|
||||
class code {
|
||||
constructor(name, version) {
|
||||
this.name = name;
|
||||
@ -207,6 +214,10 @@ class dataFileBase {
|
||||
this.DOI = null
|
||||
this.sourceFile = null
|
||||
}
|
||||
static _GetMetaRexEx() {
|
||||
//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
|
||||
return /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
|
||||
}
|
||||
CopyExcitationsTypeFrom(data) {
|
||||
for (const ex of this.excitations) {
|
||||
const ex2=data.excitations.find((e)=>{
|
||||
@ -217,7 +228,7 @@ class dataFileBase {
|
||||
}
|
||||
}
|
||||
}
|
||||
static async loadAsync(file) {
|
||||
static async loadAsync(file,kind=undefined) {
|
||||
switch (trueTypeOf(file)) {
|
||||
case String.name:
|
||||
file = getFullDataPath(file)
|
||||
@ -227,49 +238,31 @@ class dataFileBase {
|
||||
var str = await getTextFromUploadedFileAsync(file)
|
||||
break
|
||||
}
|
||||
var dat = this.loadString(str);
|
||||
var dat = this.loadString(str,kind);
|
||||
dat.sourceFile = new websiteFile(file)
|
||||
return dat
|
||||
}
|
||||
static readmetaPair(key, value, dat) {
|
||||
_OnReadMetaPair(key, value) {
|
||||
switch (key) {
|
||||
case "molecule":
|
||||
dat.molecule = value
|
||||
this.molecule = value
|
||||
break;
|
||||
case "comment":
|
||||
dat.comment = value
|
||||
this.comment = value
|
||||
break;
|
||||
case "code":
|
||||
dat.code = code.fromString(value)
|
||||
this.code = code.fromString(value)
|
||||
break;
|
||||
case "method":
|
||||
dat.method = method.fromString(value)
|
||||
this.method = method.fromString(value)
|
||||
break;
|
||||
case "doi":
|
||||
dat.DOI = DOI.fromString(value);
|
||||
this.DOI = DOI.fromString(value);
|
||||
break;
|
||||
default:
|
||||
}
|
||||
}
|
||||
static loadString(text) {
|
||||
// for each line with metadata
|
||||
var ismetaArea = true;
|
||||
//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
|
||||
var meta = /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
|
||||
var classname = this.name
|
||||
var dat = eval(String.raw`new ${this.name}()`)
|
||||
function readmeta(line) {
|
||||
// get key value
|
||||
var match = line.match(meta)
|
||||
// normalize key to lower
|
||||
var key = match[1].toLowerCase()
|
||||
//if data has value
|
||||
if (match.length == 3 && match[2]) {
|
||||
var val = match[2]
|
||||
eval(String.raw`${classname}.readmetaPair(key,val,dat)`)
|
||||
}
|
||||
}
|
||||
function readrow(line) {
|
||||
_OnReadRow(line) {
|
||||
var vals = line.match(/\([^\)]+\)|\S+/g)
|
||||
var start = new state(parseInt(vals[0], 10), parseInt(vals[1], 10), vals[2]);
|
||||
var end = new state(parseInt(vals[3], 10), parseInt(vals[4],10), vals[5]);
|
||||
@ -286,9 +279,26 @@ class dataFileBase {
|
||||
var T1 = ((vals.length >= 9 + hasType) ? parseFloat(vals[8 + hasType], 10) : NaN)
|
||||
var isUnsafe = ((vals.length >= 10 + hasType) ? vals[9 + hasType] === true.toString() : false)
|
||||
var ex = new excitationValue(start, end, type, val, oscilatorForces, T1, isUnsafe);
|
||||
dat.excitations.push(ex);
|
||||
if (this.VertExcitationKind) {
|
||||
ex.VertExcitationKind=this.VertExcitationKind
|
||||
}
|
||||
return ex;
|
||||
};
|
||||
|
||||
_OnReadMeta(line) {
|
||||
// get key value
|
||||
var match = line.match(dataFileBase._GetMetaRexEx())
|
||||
// normalize key to lower
|
||||
var key = match[1].toLowerCase()
|
||||
//if data has value
|
||||
if (match.length == 3 && match[2]) {
|
||||
var val = match[2]
|
||||
this._OnReadMetaPair(key,val)
|
||||
}
|
||||
}
|
||||
static loadString(text,kind=null) {
|
||||
// for each line with metadata
|
||||
var ismetaArea = true;
|
||||
var dat = new VertDataFile()
|
||||
for (var line of text.split("\n")) {
|
||||
//if it's not empty line
|
||||
line = line.trim();
|
||||
@ -296,61 +306,43 @@ class dataFileBase {
|
||||
//if # may be metadata or comment
|
||||
if (line.charAt(0) == "#") {
|
||||
//if it's metadata
|
||||
if (ismetaArea && meta.test(line)) {
|
||||
readmeta(line);
|
||||
if (ismetaArea && dataFileBase._GetMetaRexEx().test(line)) {
|
||||
dat._OnReadMeta(line);
|
||||
}
|
||||
} else { //else its row
|
||||
ismetaArea = false;
|
||||
readrow(line);
|
||||
dat.excitations.push(dat._OnReadRow(line,kind));
|
||||
}
|
||||
}
|
||||
}
|
||||
return dat
|
||||
}
|
||||
}
|
||||
|
||||
class oneStateDataFileBase extends dataFileBase {
|
||||
constructor() {
|
||||
class VertExcitationKinds{
|
||||
static get Absorbtion() {return new VertExcitationKind(1, String.raw`\mathrm{A}`)}
|
||||
static get Fluorescence() {return new VertExcitationKind(1<<1, String.raw`\mathrm{F}`)}
|
||||
}
|
||||
class VertDataFile extends dataFileBase {
|
||||
constructor(VertExcitationKind) {
|
||||
super()
|
||||
this.VertExcitationKind=VertExcitationKind
|
||||
this.geometry = null
|
||||
}
|
||||
static readmetaPair(key, value, dat) {
|
||||
_OnReadMetaPair(key, value) {
|
||||
if (key == "geom") {
|
||||
dat.geometry = method.fromString(value)
|
||||
this.geometry = method.fromString(value)
|
||||
}
|
||||
else {
|
||||
dataFileBase.readmetaPair(key, value, dat)
|
||||
super._OnReadMetaPair(key, value)
|
||||
}
|
||||
}
|
||||
_OnReadRow(line,kind) {
|
||||
var ex=super._OnReadRow(line)
|
||||
ex.VertExcitationKind=kind
|
||||
return ex
|
||||
}
|
||||
}
|
||||
class AbsDataFile extends oneStateDataFileBase {
|
||||
|
||||
}
|
||||
class FluoDataFile extends oneStateDataFileBase {
|
||||
|
||||
}
|
||||
class twoStateDataFileBase extends dataFileBase {
|
||||
constructor() {
|
||||
super()
|
||||
this.GS = null
|
||||
this.ES = null
|
||||
}
|
||||
static readmetaPair(key, value, dat) {
|
||||
switch (key) {
|
||||
case "gs":
|
||||
dat.GS = method.fromString(value)
|
||||
break;
|
||||
case "es":
|
||||
dat.ES = method.fromString(value)
|
||||
break;
|
||||
default:
|
||||
dataFileBase.readmetaPair(key, value, dat)
|
||||
}
|
||||
}
|
||||
}
|
||||
class ZPEDataFile extends twoStateDataFileBase {
|
||||
|
||||
}
|
||||
class CombinedData {
|
||||
constructor() {
|
||||
this.Abs = null
|
||||
|
||||
8
static/js/selectSelectAll.js
Normal file
8
static/js/selectSelectAll.js
Normal file
@ -0,0 +1,8 @@
|
||||
function selectSelectAll_click(e) {
|
||||
ctrl=$(e.target).next()
|
||||
if (ctrl.prop('type') == 'select-multiple' ) {
|
||||
ctrl.find("option").each(function() {
|
||||
$(this).attr('selected', 'selected');
|
||||
});
|
||||
}
|
||||
}
|
||||
Loading…
Reference in New Issue
Block a user