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%matplotlib inline
import numpy as np
import matplotlib.pyplot as plt

from rmgpy.chemkin import readThermoEntry


    

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# NASA polynomials

data = [
    """S(16662)                H   8C  12          G   100.000  5000.000 1048.84      1
 1.72305567E+01 4.27330689E-02-1.86066312E-05 3.65472188E-09-2.66190366E-13    2
 1.74743699E+04-6.77110252E+01 3.34031214E-01 6.05669789E-02 2.25406696E-05    3
-6.48654752E-08 2.61645367E-11 2.35821360E+04 2.68309196E+01                   4
    """,
    """S(14876)                H  10C  14          G   100.000  5000.000  987.00      1
 2.24758673E+01 4.51466886E-02-1.71295179E-05 3.25529909E-09-2.38522805E-13    2
 1.41347653E+04-1.02120795E+02-4.98473374E-01 7.10259377E-02 4.57103844E-05    3
-1.08199644E-07 4.54717625E-11 2.19445266E+04 2.50052046E+01                   4
    """
]

labels = [
    'Acenaphtylene',
    'Phenanthrene',
]


    

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thermo = []
for entry in data:
    thermo.append(readThermoEntry(entry)[1])


    

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tlist = np.linspace(300, 3000, 100)
Cpall = []
Hall = []
Sall = []
Gall = []
for entry in thermo:
    Cplist = np.zeros_like(tlist)
    Hlist = np.zeros_like(tlist)
    Slist = np.zeros_like(tlist)
    Glist = np.zeros_like(tlist)
    for i, t in enumerate(tlist):
        Cplist[i] = entry.getHeatCapacity(t) / 4.184
        Hlist[i] = entry.getEnthalpy(t) / 4184
        Slist[i] = entry.getEntropy(t) / 4.184
        Glist[i] = entry.getFreeEnergy(t) / 4184
    Cpall.append(Cplist)
    Hall.append(Hlist)
    Sall.append(Slist)
    Gall.append(Glist)


    

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for item, label in zip(Cpall, labels):
    plt.plot(tlist, item, label=label)
plt.xlabel('Temperature (K)')
plt.ylabel('Heat Capacity (cal/mol-K)')
plt.legend(loc=4)
plt.show()


    

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for item, label in zip(Hall, labels):
    plt.plot(tlist, item, label=label)
plt.xlabel('Temperature (K)')
plt.ylabel('Enthalpy (kcal/mol-K)')
plt.legend(loc=2)
plt.show()


    

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for item, label in zip(Sall, labels):
    plt.plot(tlist, item, label=label)
plt.xlabel('Temperature (K)')
plt.ylabel('Entropy (cal/mol-K)')
plt.legend(loc=4)
plt.show()


    

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for item, label in zip(Gall, labels):
    plt.plot(tlist, item, label=label)
plt.xlabel('Temperature (K)')
plt.ylabel('Free Energy (kcal/mol-K)')
plt.legend(loc=3)
plt.show()


    

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