package_json.py

from __future__ import print_function
import os, json, glob, textwrap

json_options = {'indent': 2, 'sort_keys': True}

# Data from Mulero, JPCRD, 2012
# CAS codes added from CoolProp 4.2, and wikipedia where necessary
Mulero2012_data = """67-64-1 Acetone 0.0633 1.160
7664-41-7 Ammonia 0.1028 1.211 -0.09453 5.585
7440-37-1 Argon 0.037 1.25
71-43-2 Benzene 0.07298 1.232 -0.0007802 0.8635 -0.0001756 0.3065
106-97-8 n-Butane 0.05138 1.209
106-98-9 1-Butene 0.05644 1.248
112-40-3 n-Dodecane 0.0154 4.180 0.0480 1.170
355-25-9 Decafluorobutane 0.04429 1.242
124-38-9 CarbonDioxide 0.07863 1.254
630-08-0 CarbonMonoxide 0.02843 1.148
463-58-1 CarbonylSulfide 0.07246 1.407
110-82-7 Cyclohexane 0.06485 1.263
124-18-5 n-Decane 0.05473 1.290
7782-39-0 Deuterium 0.009376 1.258
7789-20-0 D2O -0.1423 2.645 0.2094 1.214
115-10-6 DimethylEther 0.063157 1.2595
74-84-0 Ethane 0.07602 1.320 -0.02912 1.676
64-17-5 Ethanol 0.05 0.952
74-85-1 Ethylene 0.0477 1.170
7782-41-4 Fluorine 0.03978 1.218
7440-59-7 Helium 0.0004656 1.040 0.001889 2.468 -0.002006 2.661
142-82-5 n-Heptane 0.07765 1.319 -0.02599 1.600
110-54-3 n-Hexane 0.210952 1.0962 -0.158485 1.05893
1333-74-0 Hydrogen -1.4165 0.63882 0.746383 0.659804 0.675625 0.619149
7783-06-4 HydrogenSulfide 0.078557 1.2074
75-28-5 Isobutane -0.01639 2.102 0.06121 1.304
115-11-7 Isobutene 0.0545 1.230
107-83-5 Isohexane 0.05024 1.194
78-78-4 Isopentane 0.051 1.209
7439-90-9 Krypton 0.0447 1.245
74-82-8 Methane 0.03825 1.191 -0.006024 5.422 -0.0007065 0.6161
67-56-1 Methanol 0.22421 1.3355 -0.21408 1.677 0.083233 4.4402
7440-01-9 Neon 0.012254 1.4136 0.02728 1.4517 -0.025715 1.6567
7727-37-9 Nitrogen 0.02898 1.246
10024-97-2 NitrousOxide 0.07087 1.204
111-84-2 n-Nonane 0.05388 1.262
111-65-9 n-Octane 0.34338 1.6607 -0.50634 1.9632 0.2238 2.3547
7782-44-7 Oxygen 0.03843 1.225
1333-74-0p Parahydrogen 0.005314 1.060
109-66-0 n-Pentane 0.08015 1.408 0.004384 1.031 -0.03437 1.818
678-26-2 Perfluoropentane 0.04394 1.254
74-98-6 n-Propane 0.05334 1.235 -0.01748 4.404
115-07-1 Propylene 0.05268 1.186
74-99-7 Propyne 0.05801 1.205
75-69-4 R11 0.06212 1.247
75-71-8 R12 -0.000124 0.4318 0.05662 1.263
75-72-9 R13 0.05045 1.269
75-73-0 R14 0.0423 1.24
75-43-4 R21 0.06924 1.259
75-45-6 R22 3.0587 1.41809 -2.99856 1.42291
75-46-7 R23 -0.32359 1.6055 0.37702 1.5232
75-10-5 R32 0.07147 1.246
593-53-3 R41 0.05049 1.242
76-13-1 R113 0.0556 1.24
76-14-2 R114 0.05239 1.258
76-15-3 R115 0.04771 1.246
76-16-4 R116 0.047593 1.2666 -0.0073402 1.9892
306-83-2 R123 0.056151 1.2367
2837-89-0 R124 0.05175 1.197
354-33-6 R125 0.05252 1.237
811-97-2 R134a 0.05801 1.241
1717-00-6 R141b 7.3958e-5 0.066331 0.059941 1.2214
75-68-3 R142b 0.05685 1.237
420-46-2 R143a 0.05416 1.255
75-37-6 R152a 0.05808 1.2115
353-36-6 R161 0.05385 1.111
76-19-7 R218 0.04322 1.224
431-89-0 R227ea 0.06127 1.192 -0.009516 0.9795 -0.00192 1.421
431-63-0 R236ea 0.306974 1.12614 -0.247277 1.09899
690-39-1 R236fa 0.05389 1.249
679-86-7 R245ca 0.069297 1.2795 -0.022419 3.1368
460-73-1 R245fa 0.073586 1.0983 0.0103 0.60033 -0.02663 0.72765
406-58-6 R365mfc 0.0534 1.210
754-12-1 R1234yf 0.06274 1.394
115-25-3 RC318 0.0507 1.250
7446-09-5 SulfurDioxide 0.0803 0.928 0.0139 1.570 -0.0114 0.364
2551-62-4 SulfurHexafluoride 0.0538 1.271 -4.064e-5 0.2116
108-88-3 Toluene 0.06897 1.291
2314-97-8 Trifluoroiodomethane 0.05767 1.298
7732-18-5 Water -0.1306 2.471 0.2151 1.233
7440-63-3 Xenon -0.11538 1.0512 0.16598 1.098"""


def inject_surface_tension_2012(root_dir):
    print("*** Injecting surface tension curves from Mulero")
    Tc_dict = {'Argon': 150.687,
    'Benzene': 562.02,
    '1-Butene': 419.29,  # Butene from Mulero
    'CarbonMonoxide': 132.86,
    'Cyclohexane': 553.64,
    'D2O': 643.847,
    'n-Decane': 617.7,
    'Ethane': 305.322,
    'Fluorine': 144.414,
    'Helium': 5.1953,
    'Isobutane': 407.81,
    'Isobutene': 418.09,
    'Isopentane': 460.35,
    'Methanol': 513.38,
    'Nitrogen': 126.192,
    'n-Nonane': 594.55,
    'Oxygen': 154.581,
    'Parahydrogen': 32.938,
    'Perfluorobutane': 386.326,
    'n-Propane': 369.89,
    'Propyne': 402.38,
    'R11': 471.11,
    'R113': 487.21,
    'R114': 418.83,
    'R115': 353.1,
    'R123': 456.831,
    'R1234yf': 367.85,
    'R124': 395.425,
    'R125': 339.173,
    'R134a': 374.21,
    'R14': 227.51,
    'R142b': 410.26,
    'R143a': 345.857,
    'R152a': 386.411,
    'R21': 451.48,
    'R218': 345.02,
    'R227ea': 374.9,
    'R32': 351.255,
    'R365mfc': 460,
    'RC318': 388.38,
    'SulfurDioxide': 430.64,
    'Toluene': 591.75,
    'Trifluoroiodomethane': 396.44,
    'Water': 647.096,
    'Acetone': 508.1,
    'n-Butane': 425.125,
    'CarbonDioxide': 304.128,
    'DimethylEther': 400.378,
    'n-Dodecane': 658.1,  # Decane in Mulero
    'Ethylene': 282.35,
    'n-Heptane': 540.13,
    'n-Hexane': 507.82,
    'HydrogenSulfide': 373.1,
    'Isohexane': 497.7,
    'Krypton': 209.48,
    'NitrousOxide': 309.52,
    'n-Pentane': 469.7,
    'R116': 293.03,
    'R13': 302,
    'R23': 299.293,
    'R245ca': 447.57,
    'Xenon': 289.733,
    'CarbonylSulfide': 378.77,
    'Hydrogen': 33.145,
    'Methane': 190.564,
    'n-Octane': 569.32,
    'Perfluoropentane': 420.555,
    'Propylene': 364.211,
    'R12': 385.12,
    'R141b': 477.5,
    'R161': 375.3,
    'R22': 369.295,
    'R236ea': 412.44,
    'R236fa': 398.07,
    'R245fa': 427.16,
    'R41': 317.28,
    'SulfurHexafluoride': 318.723,
    'Ammonia': 405.4,
    'Deuterium': 38.34,
    'Ethanol': 513.9,
    'Neon': 44.4918,
    'Decafluorobutane': 113.3 + 273.15  # According to http://encyclopedia.airliquide.com/Encyclopedia.asp?GasID=19#GeneralData, not in Mulero
    }

    import glob, json, os
    for row in Mulero2012_data.split('\n'):
        row = row.split(' ')
        cas = row.pop(0)
        name = row.pop(0)
        a = row[0:len(row):2]
        a = [float(_) for _ in a]
        n = row[1:len(row):2]
        n = [float(_) for _ in n]
        if name not in Tc_dict:
            raise ValueError('could not find Tc for ' + name)
            continue
        Tc = Tc_dict[name]

        # The dictionary of values for the surface tension
        j_st = dict(Tc=Tc,
                    a=a,
                    n=n,
                    BibTeX='Mulero-JPCRD-2012',
                    description='sigma = sum(a_i*(1-T/Tc)^n_i)'
                    )

        fname = os.path.join(root_dir, 'dev', 'fluids', name + '.json')
        if not os.path.exists(fname):
            print(fname + ' does not exist')
            continue

        j = json.load(open(fname, 'r'))

        j['ANCILLARIES']['surface_tension'] = j_st

        fp = open(fname, 'w')
        fp.write(json.dumps(j, **json_options))
        fp.close()


Mulero2014_data = """cis-2-butene 435.75 0.05903 1.246
Cyclopentane 511.72 0.07348 1.388
Cyclopropane 398.3 0.06812 1.314
Decamethylcyclopentasiloxane 619.15 0.04408 1.357
Decamethyltetrasiloxane 599.4 0.0456 1.41
Diethyl ether 466.7 1.2348 1.4846 1.1808 1.5021
Dimethyl carbonate (Dimethyl ester carbonic acid) 557 0.0825 1.39
Dodecamethylcyclohexasiloxane 645.78 0.05105 1.594
Dodecamethylpentasiloxane 628.36 0.03972 1.254
Ethylbenzene 617.12 0.0638 1.22
Ethylene oxide 468.92 0.07542 1.151
Hexamethyldisiloxane 518.75 0.04576 1.272
Hydrogen chloride 21 0.05994 1.0953
Isooctane (2,2,4- trimethylpentane) 543.87 0.04794 1.209
Methyl linoleate (Methyl (Z,Z)- 9,12-octadecadienoate) 799 0.072487 1.9014
Methyl oleate (Methyl cis-9-octadecenoate) 782 0.0565 1.31
Methyl palmitate (Methyl hexadecanoate) 755 0.025025 3.039 0.044435 1.1653
Methyl stearate (Methyl octadecanoate) 775 0.02313 3.242 0.04567 1.163
Methylcyclohexane 572.2 0.0606 1.3
m-xylene (1,3-dimethylbenzene) 616.89 0.06445 1.256
Neopentane (2,2- dimethylpropane) 433.74 0.04465 1.21
Nitrogen trifluoride 234 0.063203 1.2565
Octamethylcyclotetrasiloxane 586.5 0.04246 1.207
Octamethyltrisiloxane 564.09 0.04992 1.465
o-xylene (1,2-dimethylbenzene) 630.259 0.06477 1.227
Propylcyclohexane 630.8 0.055 1.17
p-xylene 616.168 0.0619 1.21
R1216 (Hexafluoropropene) 358.9 0.053876 1.0944 0.038318 2.3239
R1234ze(E) (trans-1,3,3,3-tetrafluoropropene) 382.51 0.06158 1.281 0.8247 6.505
R143a (1,1,1-Trifluoroethane) 345.857 0.0537 1.25
R40 (Methyl chloride) 416.3 0.071315 1.2177
RE245cb2 (Methyl-pentafluoroethyl ether) 406.813 0.04534 1.237
RE245fa2 (2,2,2-trifluoroethyl-difluoromethyl ether) 444.88 0.0699 1.222
RE347mcc (HFE-7000 or Methyl-heptafluoropropyl ether) 437.7 0.05031 1.232
Tetradecamethylhexasiloxane 653.2 0.040798 1.3323
trans-2-butene 428.61 0.0001859 0.07485 0.05539 1.224
Undecane 638.8 0.0556 1.32"""


def inject_surface_tension_2014(root_dir):
    rename = {'Undecane': 'n-Undecane',
              'm-xylene (1,3-dimethylbenzene)': 'm-Xylene',
              'o-xylene (1,2-dimethylbenzene)': 'o-Xylene',
              'R1234ze(E) (trans-1,3,3,3-tetrafluoropropene)': 'R1234ze(E)',
              'R143a (1,1,1-Trifluoroethane)': 'R143a',
              'Methyl linoleate (Methyl (Z,Z)- 9,12-octadecadienoate)': 'MethylLinoleate',
              'Methyl oleate (Methyl cis-9-octadecenoate)': 'MethylOleate',
              'Methyl palmitate (Methyl hexadecanoate)': 'MethylPalmitate',
              'Methyl stearate (Methyl octadecanoate)': 'MethylStearate',
              'Dimethyl carbonate (Dimethyl ester carbonic acid)': 'DimethylCarbonate',
              'Hexamethyldisiloxane': 'MM',
              'Tetradecamethylhexasiloxane': 'MD4M',
              'Dodecamethylpentasiloxane': 'MD3M',
              'Octamethyltrisiloxane': 'MDM',
              'Decamethyltetrasiloxane': 'MD2M',
              'Octamethylcyclotetrasiloxane': 'D4',
              'Dodecamethylcyclohexasiloxane': 'D6',
              'Decamethylcyclopentasiloxane': 'D5',
              'Diethyl ether': 'DiethylEther',
              'Neopentane (2,2- dimethylpropane)': 'Neopentane'
              }
    import glob, json, os
    for line in Mulero2014_data.split('\n'):

        row = line.split(' ')
        # print(row)
        values = []
        j = 0
        for i in range(len(row)):
            try:
                values.append(float(row[i]))
            except:
                j = i

        name = ' '.join(row[0:j + 1])

        Tc = values.pop(0)
        a = values[0:len(row):2]
        n = values[1:len(row):2]

        # The dictionary of values for the surface tension
        j_st = dict(Tc=Tc,
                    a=a,
                    n=n,
                    BibTeX='Mulero-JPCRD-2014',
                    description='sigma = sum(a_i*(1-T/Tc)^n_i)'
                    )

        if name in rename:
            name = rename[name]
        fname = os.path.join(root_dir, 'dev', 'fluids', name + '.json')
        if not os.path.exists(fname):
            print(fname + ' does not exist')
            continue

        j = json.load(open(fname, 'r'))

        j['ANCILLARIES']['surface_tension'] = j_st

        fp = open(fname, 'w')
        fp.write(json.dumps(j, **json_options))
        fp.close()


def inject_environmental_data(root_dir):
    print('*** Injecting environmental data from DTU')
    j = json.load(open(os.path.join(root_dir, 'dev', 'environmental_data_from_DTU', 'DTU_environmental.json'), 'r'))

    for CAS in j:
        data = j[CAS]
        fname = os.path.join(root_dir, 'dev', 'fluids', data['Name'] + '.json')
        if os.path.isfile(fname):
            fluid = json.load(open(fname, 'r'))
            fluid['ENVIRONMENTAL'] = data
            fp = open(fname, 'w')
            fp.write(json.dumps(fluid, **json_options))
        else:
            print('Could not inject environmental data for', data['Name'])


def inject_ancillaries(root_dir):
    print('*** Injecting saturation ancillary curves')
    master = []

    for file in glob.glob(os.path.join(root_dir, 'dev', 'fluids', '*.json')):
        path, file_name = os.path.split(file)
        fluid_name = file_name.split('.')[0]
        # Load the fluid file
        fluid = json.load(open(os.path.join(root_dir, 'dev', 'fluids', fluid_name + '.json'), 'r'))

        # Load the ancillary
        anc = json.load(open(os.path.join(root_dir, 'dev', 'ancillaries', fluid_name + '_anc.json'), 'r'))
        # Apply the ancillary by merging dictionaries
        fluid.update(anc)
        # Write fluid back to file
        fp = open(os.path.join(root_dir, 'dev', 'fluids', fluid_name + '.json'), 'w')
        fp.write(json.dumps(fluid, **json_options))


def inject(root_dir):
    inject_surface_tension_2014(root_dir)
    inject_ancillaries(root_dir)
    inject_surface_tension_2012(root_dir)
    inject_environmental_data(root_dir)


def combine_json(root_dir):

    master = []

    print('*** Combining fluid JSON files in JSON format in dev folder...')
    for file in glob.glob(os.path.join(root_dir, 'dev', 'fluids', '*.json')):

        path, file_name = os.path.split(file)
        fluid_name = file_name.split('.')[0]

        # Load the fluid file
        fluid = json.load(open(file, 'r'))

        master += [fluid]

    fp = open(os.path.join(root_dir, 'dev', 'all_fluids_verbose.json'), 'w')
    fp.write(json.dumps(master, **json_options))
    fp.close()

    fp = open(os.path.join(root_dir, 'dev', 'all_fluids.json'), 'w')
    fp.write(json.dumps(master))
    fp.close()

    master = []

    print('*** Combining incompressible JSON files in JSON format in dev folder...')
    for file in glob.glob(os.path.join(root_dir, 'dev', 'IncompressibleLiquids', '*.json')):

        path, file_name = os.path.split(file)
        fluid_name = file_name.split('.')[0]

        # Load the fluid file
        fluid = json.load(open(file, 'r'))

        master += [fluid]

    fp = open(os.path.join(root_dir, 'dev', 'all_incompressibles_verbose.json'), 'w')
    fp.write(json.dumps(master, **json_options))
    fp.close()

    fp = open(os.path.join(root_dir, 'dev', 'all_incompressibles.json'), 'w')
    fp.write(json.dumps(master))
    fp.close()


if __name__ == '__main__':
    inject_surface_tension_2014(root_dir='..')
    combine_json(root_dir='..')