from gridData import Grid
import numpy as np
import sys
sys.path.append("/home/abdullah/Code/Python/SFED/")
from gridcollector import GridCollector
from SFED_routines import sfed_kh_3drism, integrate_sfed
from pathlib import Path
base_path = Path(__file__).parent
data_path = file_path = (base_path / "../data/DATA/KH/").resolve()
gc3methbut1e = GridCollector("3methbut1e", str(data_path) + "/3methbut1e/3")
gc3methbut1ol = GridCollector("3methbut1ol", str(data_path) + "/3methbut1ol/3")
gc24dimepen = GridCollector("24dimepen", str(data_path) + "/24dimepen/3")
gcethene = GridCollector("ethene", str(data_path) + "/ethene/3")
gcethylbenzene = GridCollector("ethylbenzene",
str(data_path) + "/ethylbenzene/3")
gcn_decane = GridCollector("n_decane", str(data_path) + "/n_decane/3")
gcn_hexane = GridCollector("n_hexane", str(data_path) + "/n_hexane/3")
gcphenol = GridCollector("phenol", str(data_path) + "/phenol/3")
gcnhexylbenzene = GridCollector("nhexylbenzene",
str(data_path) + "/nhexylbenzene/3")
prec = 4
def test_3methbut1e():
sfed_o = sfed_kh_3drism(gc3methbut1e.grids["HO"].grid,
gc3methbut1e.grids["CO"].grid,
gc3methbut1e.grids["HH1"].grid,
required=False)
args = parser.parse_args()
def epilogue(output_sfed, sample_grid, fname):
print("SFE (integrated SFED):\n",
integrate_sfed(output_sfed, np.prod(sample_grid.delta)))
writedx(output_sfed, sample_grid, fname)
print("SFED written to " + fname + ".dx")
if __name__ == "__main__":
data_path = args.directory
mol_name = args.input
#suffixes = args.tags
grids = GridCollector(mol_name, data_path)
if args.closure == "KH":
output_sfed = sfed_kh_3drism(grids.grids["HO"].grid,
grids.grids["CO"].grid,
grids.grids["HH1"].grid,
grids.grids["CH1"].grid,
rho=args.density,
T=args.temperature)
epilogue(output_sfed, grids.grids["HO"], args.output)
elif args.closure == "GF":
output_sfed = sfed_gf_3drism(grids.grids["HO"].grid,
grids.grids["CO"].grid,
grids.grids["HH1"].grid,
grids.grids["CH1"].grid,
rho=args.density,