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Handle type only in js

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This commit is contained in:
Mickaël Véril 2019-12-01 18:14:45 +01:00
parent c179863b48
commit 361639edb6
2 changed files with 40 additions and 32 deletions
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48
static/js/data.js
View File

@ -1,3 +1,11 @@
class excitationType {
static get VALENCE(){return 1}
static get RYDBERG(){return 2}
static get PiPis(){return 4}
static get nPis(){return 8}
static get Singulet(){return 16}
static get Doublet(){return 32}
}
class code {
constructor(name, version) {
this.name = name;
@ -70,15 +78,35 @@ class DOI {
}
class excitationBase {
constructor(initial, final,T1=null) {
constructor(initial, final, type, T1=null) {
this.initial = initial;
this.final = final
this.T1=T1
if (type !== null) {
tys = type.split(";")
const arrow = String.raw('\rightarrow')
for (ty in tys) {
if (ty.include(arrow)) {
initial, final = ty.split(arrow, 2)
initials = initial.split(",")
finals = final.split(",").map(x => x.strip())
if (initials.include("n") && finals.include(String.raw('\pis'))) {
trty = trty | excitationType.PiPis
} else if (initials.include(String.raw('\pi')) in initials && finals.include(String.raw('\pis'))) {
trty = trty | excitationType.PiPis
} else if (ty.include(String.raw('\Ryd'))) {
trty = trty | excitationType.RYDBERG
} else if (ty.include(String.raw('\Val'))) {
trty = trty | excitationType.VALENCE
}
}
}
}
this.T1 = T1
}
}
class excitationValue extends excitationBase {
constructor(initial, final, value,corrected=null,oscilatorForces=null,T1=null) {
super(initial, final,T1=null)
constructor(initial, final, type, value,corrected=null,oscilatorForces=null,T1=null) {
super(initial, final, type, T1=null)
this.value = value
this.corrected = corrected
this.oscilatorForces = oscilatorForces
@ -176,11 +204,13 @@ class dataFileBase {
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]);
var val=((vals.length>=5) ? parseFloat(vals[6], 10): NaN)
var cor=((vals.length>=6) ? parseFloat(vals[7], 10): NaN)
var oscilatorForces=((vals.length>=7) ? parseFloat(vals[7],10): NaN)
var T1=((vals.length>=8) ? parseFloat(vals[8],10): NaN)
var ex = new excitationValue(start, end, val,cor,oscilatorForces,T1);
var hasType=vals.length>=7 && parseFloat(vals[6],10)==NaN
var type=((vals.length>=7 && hasType) ? vals[6] : null)
var val=((vals.length>=7+hasType) ? parseFloat(vals[6+hasType], 10): NaN)
var cor=((vals.length>=8+hasType) ? parseFloat(vals[7+hasType], 10): NaN)
var oscilatorForces=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN)
var T1=((vals.length>=10+hasType) ? parseFloat(vals[9+hasType],10): NaN)
var ex = new excitationValue(start, end, type, val,cor,oscilatorForces,T1);
dat.excitations.push(ex);
};

24
tools/lib/data.py
View File

@ -5,14 +5,6 @@ import re
import numpy as np
class excitationType(IntFlag):
VALENCE=1
RYDBERG=2
PiPis=4
nPis=8
Singulet=16
Doublet=32
class state:
def __init__(self,number, multiplicity, symetry):
self.number = number
@ -56,21 +48,7 @@ class dataFileBase(object):
else:
trsp=default
tygrp=m.group("type")
tys=tygrp.split(";")
for ty in tys:
if r"\rightarrow" in ty:
initial,final=ty.split(r"\rightarrow",2)
initials=initial.split(",")
finals=[item.strip() for item in final.split(",")]
if "n" in initials and r"\pis" in finals:
trty=trty|excitationType.nPis
elif r"\pi" in initials and r"\pis" in finals:
trty=trty|excitationType.PiPis
elif r"\Ryd" in ty:
trty=trty|excitationType.RYDBERG
elif r"\Val" in ty:
trty=trty|excitationType.VALENCE
tmplst.append((*seq,trsp,trty))
tmplst.append((*seq,trsp,tygrp))
lst=[]
for index,item in enumerate(tmplst):
unformfirststate=(str(firstState.multiplicity),firstState.symetry)