mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
117 lines
4.0 KiB
Python
Executable File
117 lines
4.0 KiB
Python
Executable File
#!/usr/bin/env python3
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import os
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import re
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import sys
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from copy import deepcopy
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from statistics import mean
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from math import nan,isnan
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from pathlib import Path
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from collections import defaultdict,OrderedDict
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from lib.data import dataFileBase,DataType,method,state,excitationValue
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import argparse
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parser = argparse.ArgumentParser()
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parser.add_argument('--debug', action='store_true', help='Debug mode')
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parser.add_argument("--sets",nargs="*")
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parser.add_argument("--articles",nargs="*")
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args=parser.parse_args()
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scriptpath=Path(sys.argv[0]).resolve()
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datadir=scriptpath.parents[1]/"static"/"data"
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articles=None
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if args.articles is not None or args.sets is not None:
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articles=set()
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if args.articles is not None:
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for article in args.articles:
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articles.add(article)
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if args.sets is not None:
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import yaml
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pubindex=datadir/"publis"/"index.yaml"
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with pubindex.open("r") as pubindexstream:
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pubindexdata = yaml.load(pubindexstream,Loader=yaml.loader.FullLoader)
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pubsetsdata=pubindexdata["sets"]
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for myset in args.sets:
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if myset in pubsetsdata:
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artset=pubsetsdata[myset]
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for article in artset:
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articles.add(article)
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outputdir=datadir/"test" if args.debug else datadir
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ADC23re=re.compile(r"ADC\(([23])\)")
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def getValue(ADC2,ADC3,parametername,exADC2=None,exADC3=None):
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def isObject(x):
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return hasattr(x, '__dict__')
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def extractVals(x):
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if isObject(x):
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return vars(x)
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else:
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return x
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def copy(x):
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if isObject(x):
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return deepcopy(x)
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else:
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return x
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def isSame(a,b):
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return extractVals(a)==extractVals(b)
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objs=[ADC2,ADC3]
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exs=[exADC2,exADC3]
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if all([x!=None for x in exs]):
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objs=exs
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vals = [getattr(x,parametername) for x in objs]
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if isSame(*vals):
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return copy(vals[0])
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d=OrderedDict()
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for i in range(2):
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key=f"ADC({i+2})"
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d[key]=copy(vals[i])
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index=-1
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while len(vals)<index or index<0:
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if index==0:
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raise ValueError("Operation canceled with ADC {ADC2File.moleucle},{ADC2File.method.basis} with {parametername}")
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print("The Two values are different")
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i=0
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for k in d:
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i+=1
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print(f"{i}){k} value: {extractVals(d[k])}")
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index=int(input("Select value from the menu:"))
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return vals[index-1]
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for t in DataType:
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dFiles=dict()
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for i in range(2,4):
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dFiles[i]=defaultdict(dict)
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currdir=datadir/t.name.lower()
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for file in currdir.glob("*.dat"):
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with file.open('r') as f: # open in readonly mode
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dFile = dataFileBase.readFile(f,DataType.ABS)
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m=ADC23re.match(dFile.method.name)
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if m and (articles == None or dFile.article in articles):
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dFiles[int(m.group(1))][dFile.molecule][dFile.method.basis]=dFile
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for molecule in dFiles[2]:
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for basis in dFiles[2][molecule]:
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if basis in dFiles[3][molecule]:
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try:
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ADC2File,ADC3File=[dFiles[i][molecule][basis] for i in range(2,4)]
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ADC25File=ADC2File.__class__()
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adc2Dic=vars(ADC2File)
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adc3Dic=vars(ADC3File)
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for k in adc2Dic:
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if k not in ["excitations","method"]:
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val=getValue(ADC2File,ADC3File,k)
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setattr(ADC25File,k,val)
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ADC25File.method=method("ADC(2.5)",ADC2File.method.basis)
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for exADC2 in ADC2File.excitations:
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exADC3s=[x for x in ADC3File.excitations if vars(x.initial) == vars(exADC2.initial) and vars(x.final) == vars(exADC2.final)]
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if len(exADC3s)>0:
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exADC3=exADC3s[0]
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value=mean([(float(x.value)) for x in [exADC2,exADC3]])
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value= "_" if isnan(value) else "{0:.2f}".format(value)
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T1 = "_"
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f = "_"
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isUnsafe = exADC2.isUnsafe or exADC3.isUnsafe
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Type=getValue(exADC2,exADC3,"type")
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exADC25=excitationValue(deepcopy(exADC2.initial),deepcopy(exADC2.final),value,Type,T1,isUnsafe,f)
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ADC25File.excitations.append(exADC25)
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ADC25File.toFile(outputdir)
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except ValueError as ex:
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print(ex,file=sys.stderr) |