from pyCRS.CRSManager import CRSSystem
System = CRSSystem()
mixture = {}
mixture["Water"] = 1.0
mixture["Ibuprofen"] = 0
System.add_Mixture( mixture,
                    database="my_coskf_db.db",
                    temperature=298.15,
                    problem_type="solubility",
                    solute="solid")
print(System.get_input(0))

from scm.plams import Settings, init, finish, CRSJob
import os

########  Note: Please ensure to install the ADFCRS-2018 database via amspackages (SCM->Packages) before running the below script  ########

coskf_path = os.path.join(os.environ["SCM_PKG_ADFCRSDIR"] , "ADFCRS-2018")

settings = Settings()
settings.input.property._h = "SOLUBILITY"
settings.input.method = "COSMORS"

num_compounds = 2
compounds = [Settings() for i in range(num_compounds)]
compounds[0]._h = os.path.join(coskf_path, "Water.coskf" )
compounds[0].frac1 = 1.0
compounds[1]._h = os.path.join(coskf_path, "Ibuprofen.coskf" )
compounds[1].frac1 = 0.0
compounds[1].nring = 6
compounds[1].hfusion = 27.94/4.184
compounds[1].meltingpoint = 347.6

settings.input.temperature = 298.15

# specify the compounds as the compounds to be used in the calculation
settings.input.compound = compounds
# create a job that can be run by COSMO-RS
my_job = CRSJob(settings=settings)
print(my_job.get_input())

from scm.plams import Settings, init, finish, CRSJob, config
from pyCRS.CRSManager import CRSSystem
from pyCRS.Database import COSKFDatabase
import numpy as np
import os, sys

init()
config.log.stdout = 0  # suppress plams output default=3

#create a database containing ethanol and benzene. please ensure install the ADFCRS-2018 database first via amspackages (SCM -> Packages)
db = COSKFDatabase("my_coskf_db.db")
db.add_compound("Ethanol.coskf")
db.add_compound("Benzene.coskf",cas="71-43-2")

#create a CRSSystem instance
System = CRSSystem()

#generate several CRSMixture instance
for i, x in enumerate(np.linspace(0, 1, 11)):
    mixture = {}
    mixture["ethanol"] = x
    mixture["71-43-2"] = 1-x
    System.add_Mixture(mixture,database="my_coskf_db.db",temperature=298.15,problem_type="ACTIVITYCOEF",method="COSMORS")

#print out the first calculation setting in the CRSSystem class
#print(System.get_input(0))

#execution calculation for all CRSMixture
System.runCRSJob()

gamma_ethanol = []
gamma_benzene = []
#retrieve result using methods provided by CRSResults
for out in System.outputs:
    crskf = out.kfpath()
    res = out.get_results()
    gamma_ethanol.append(res["gamma"][0][0])
    gamma_benzene.append(res["gamma"][1][0])

print(f"the last crskf file = {os.path.basename(crskf)}")
print(f"activity coefficient of ethanol = {gamma_ethanol}")
print(f"activity coefficient of benzene = {gamma_benzene}")


finish()