<reponame>Linqiaosong/PyQTST
# encoding=utf-8

from .Moldata import Moldata
from .Reaction import Reaction
from .APIshermo import shermo,run_shermo


if __name__ == "__main__":
    
    R=Moldata(
        U0K=0.0,
        GTK=0.0,
        Q=1120000000.0
        )

    R2=Moldata(
        U0K=0.0,
        GTK=0.0,
        Q=80500.0
        )

    TS=Moldata(
        U0K=88.6132504999874,
        GTK=80.92,
        Q=8480000000.0
        )

    P=Moldata(
        U0K=30.0,
        GTK=0.0,
        Q=1.0
        )

    reac=Reaction(
        Nmol=2,
        molR=R+R2,
        molTS=TS,
        molP=P,
        Temp=300.0,
        iFreq=-1000.0
        )

    reac.printf()

    reac.showimg()

# encoding=utf-8

from .Moldata import Moldata
from .Reaction import Reaction
from .APIshermo import shermo,run_shermo


if __name__ == "__main__":
    
    R=Moldata(
        U0K=0.0,
        GTK=0.0,
        Q=1120000000.0
        )

    R2=Moldata(
        U0K=0.0,
        GTK=0.0,
        Q=80500.0
        )

    TS=Moldata(
        U0K=88.6132504999874,
        GTK=80.92,
        Q=8480000000.0
        )

    P=Moldata(
        U0K=30.0,
        GTK=0.0,
        Q=1.0
        )

    reac=Reaction(
        Nmol=2,
        molR=R+R2,
        molTS=TS,
        molP=P,
        Temp=300.0,
        iFreq=-1000.0
        )

    reac.printf()

    reac.showimg()
# encoding=utf-8