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Use ChemDoodle to read geometries

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Mickaël Véril 2020-09-24 18:39:10 +02:00
parent 54d883e64b
commit 5008110f99
1 changed files with 28 additions and 0 deletions
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28
static/js/data.js
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@ -228,6 +228,34 @@ class dataFileBase {
//metadata RegExp (start with #; maybe somme spaces; : ; maybe somme space; datas)
return /^#\s*([A-Za-z_]+)\s*:\s*(.*)$/;
}
async getGeometryAsync(state = null) {
var text = await getTextFromFileUrlAsync(`/data/structures/${this.set.name.replace("#", "")}/${this.molecule.toLowerCase()}.xyz`)
var lines = text.split("\n")
var indexes = lines.findAllIndexes((line) => {
return line.match(/^\d+$/)
})
indexes.push(lines.length)
var molsstr = []
for (let i = 0; i < indexes.length - 1; i++) {
molsstr.push(lines.slice(indexes[i], indexes[i + 1]).join('\n'))
}
molsstr.filter((molstr) => {
var params = molstr.split("\n")[1].split(",")
return (state === null || params[0] === `^${state.multiplicity}${state.symetry}`) && params[1] == `${this.method.name},${this.method.basis}`
})
return molsstr.map((molstr) => {
var params = molstr.split("\n")[1].split(",")
var regex=/^\^(\d+)(.+)$/
var m=params[0].match(regex)
return {
name: this.molecule,
multiplicity:m[1],
symmetry:m[2],
method:this.geometry,
geometry:ChemDoodle.readXYZ(molstr)
}
})
}
CopyExcitationsTypeFrom(data) {
for (const ex of this.excitations) {
const ex2 = data.excitations.find((e) => {