import pandas as pd
import csv
import pubchempy as pup
import os
import time

element = []
files =os.listdir("./edit/imput")
element_z = [f for f in files if os.path.isfile(os.path.join("./edit/imput", f))]


for j in element_z:
    a=j.replace(".log","")
    element.append(a)

failed_element = ["Water","Vaseline","IWC","OMEGA"]
flag = False

for i in element:
    try:
        ary_f = ["Frequencies"]
        ary_r = ["IR Inten"]
        ary_i = ["InChI"]
        path = "./edit/imput/"+i + ".log"
        path_j = "./edit/output/" + i + ".csv"

        req = ["MolecularFormula","inchi"]




        #//////////////////////////
        # TEST ELEMENT
        i = "Water"
        # TEST ELEMENT
        #/////////////////////////




        out = pup.get_properties(req,i,'name')
        print(out[0])

        ary_i.append(out[0].get("InChI"))
        time.sleep(1)



        with open(path,"r") as d:
            for i, line in enumerate(d):
                if 'Frequencies' in line:
                    data = line.replace("Frequencies --","")
                    print(data)
                    datas = data.split()
                    for l in datas:
                        ary_f.append(l)
                elif 'IR Inten' in line:
                    data = line.replace("IR Inten    --","")
                    datas = data.split()
                    for m in datas:
                        ary_r.append(m)     

            
        # jsondata = {}
        # jsondata [i] = {
        #                     "Frequencies" : ary_f,
        #                     "IR Inten" : ary_i,
        #                     "InChI": inchi
        # }

        with open(path_j,"w") as j:
            writer = csv.writer(j)
            writer.writerow(ary_f)

        with open(path_j,"a") as a:
            writer = csv.writer(a)
            writer.writerow(ary_r)
        with open(path_j,"a") as b:
            writer = csv.writer(b)
            writer.writerow(ary_i)       




    # 実数の配列に
    # 変更
    except:
        failed_element.append(i)
        flag = True




if flag == True:
    cnt = 0
    with open("./edit/imput/failedelement.txt","w") as c:
        for i in failed_element:
            c.write(failed_element[cnt])
            c.write("\n")
            cnt = cnt +1