mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 21:54:01 +01:00
117 lines
4.0 KiB
Python
Executable File
117 lines
4.0 KiB
Python
Executable File
#!/usr/bin/env python3
|
|
import os
|
|
import re
|
|
import sys
|
|
from copy import deepcopy
|
|
from statistics import mean
|
|
from math import nan,isnan
|
|
from pathlib import Path
|
|
from collections import defaultdict,OrderedDict
|
|
from lib.data import dataFileBase,DataType,method,state,excitationValue
|
|
import argparse
|
|
parser = argparse.ArgumentParser()
|
|
parser.add_argument('--debug', action='store_true', help='Debug mode')
|
|
parser.add_argument("--sets",nargs="*")
|
|
parser.add_argument("--articles",nargs="*")
|
|
args=parser.parse_args()
|
|
scriptpath=Path(sys.argv[0]).resolve()
|
|
datadir=scriptpath.parents[1]/"static"/"data"
|
|
articles=None
|
|
if args.articles is not None or args.sets is not None:
|
|
articles=set()
|
|
if args.articles is not None:
|
|
for article in args.articles:
|
|
articles.add(article)
|
|
if args.sets is not None:
|
|
import yaml
|
|
pubindex=datadir/"publis"/"index.yaml"
|
|
with pubindex.open("r") as pubindexstream:
|
|
pubindexdata = yaml.load(pubindexstream,Loader=yaml.loader.FullLoader)
|
|
pubsetsdata=pubindexdata["sets"]
|
|
for myset in args.sets:
|
|
if myset in pubsetsdata:
|
|
artset=pubsetsdata[myset]
|
|
for article in artset:
|
|
articles.add(article)
|
|
outputdir=datadir/"test" if args.debug else datadir
|
|
ADC23re=re.compile(r"ADC\(([23])\)")
|
|
def getValue(ADC2,ADC3,parametername,exADC2=None,exADC3=None):
|
|
def isObject(x):
|
|
return hasattr(x, '__dict__')
|
|
def extractVals(x):
|
|
if isObject(x):
|
|
return vars(x)
|
|
else:
|
|
return x
|
|
def copy(x):
|
|
if isObject(x):
|
|
return deepcopy(x)
|
|
else:
|
|
return x
|
|
|
|
def isSame(a,b):
|
|
return extractVals(a)==extractVals(b)
|
|
|
|
objs=[ADC2,ADC3]
|
|
exs=[exADC2,exADC3]
|
|
if all([x!=None for x in exs]):
|
|
objs=exs
|
|
vals = [getattr(x,parametername) for x in objs]
|
|
if isSame(*vals):
|
|
return copy(vals[0])
|
|
d=OrderedDict()
|
|
for i in range(2):
|
|
key=f"ADC({i+2})"
|
|
d[key]=copy(vals[i])
|
|
index=-1
|
|
while len(vals)<index or index<0:
|
|
if index==0:
|
|
raise ValueError("Operation canceled with ADC {ADC2File.moleucle},{ADC2File.method.basis} with {parametername}")
|
|
print("The Two values are different")
|
|
i=0
|
|
for k in d:
|
|
i+=1
|
|
print(f"{i}){k} value: {extractVals(d[k])}")
|
|
index=int(input("Select value from the menu:"))
|
|
return vals[index-1]
|
|
|
|
for t in DataType:
|
|
dFiles=dict()
|
|
for i in range(2,4):
|
|
dFiles[i]=defaultdict(dict)
|
|
currdir=datadir/t.name.lower()
|
|
for file in currdir.glob("*.dat"):
|
|
with file.open('r') as f: # open in readonly mode
|
|
dFile = dataFileBase.readFile(f,DataType.ABS)
|
|
m=ADC23re.match(dFile.method.name)
|
|
if m and (articles == None or dFile.article in articles):
|
|
dFiles[int(m.group(1))][dFile.molecule][dFile.method.basis]=dFile
|
|
for molecule in dFiles[2]:
|
|
for basis in dFiles[2][molecule]:
|
|
if basis in dFiles[3][molecule]:
|
|
try:
|
|
ADC2File,ADC3File=[dFiles[i][molecule][basis] for i in range(2,4)]
|
|
ADC25File=ADC2File.__class__()
|
|
adc2Dic=vars(ADC2File)
|
|
adc3Dic=vars(ADC3File)
|
|
for k in adc2Dic:
|
|
if k not in ["excitations","method"]:
|
|
val=getValue(ADC2File,ADC3File,k)
|
|
setattr(ADC25File,k,val)
|
|
ADC25File.method=method("ADC(2.5)",ADC2File.method.basis)
|
|
for exADC2 in ADC2File.excitations:
|
|
exADC3s=[x for x in ADC3File.excitations if vars(x.initial) == vars(exADC2.initial) and vars(x.final) == vars(exADC2.final)]
|
|
if len(exADC3s)>0:
|
|
exADC3=exADC3s[0]
|
|
value=mean([(float(x.value)) for x in [exADC2,exADC3]])
|
|
value= "_" if isnan(value) else "{0:.2f}".format(value)
|
|
T1 = "_"
|
|
f = "_"
|
|
isUnsafe = exADC2.isUnsafe or exADC3.isUnsafe
|
|
Type=getValue(exADC2,exADC3,"type")
|
|
exADC25=excitationValue(deepcopy(exADC2.initial),deepcopy(exADC2.final),value,Type,T1,isUnsafe,f)
|
|
ADC25File.excitations.append(exADC25)
|
|
ADC25File.toFile(outputdir)
|
|
|
|
except ValueError as ex:
|
|
print(ex,file=sys.stderr) |