QUESTDB_website/tools/ADC25generator.py

#!/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)