from ase.io import read, write
from gocia.utils import conv_formula2list
import sys
import numpy as np
from ase.db import connect
import random
fn_substrate = sys.argv[1]
nsamples = int(sys.argv[2])
s = read(fn_substrate)
mycell = np.array(s.get_cell(complete=True))
myLim = np.array([[0, mycell[0][0]], [0, mycell[0][0]], [7.0, 11.0]])
surf = Interface(s, s, zLim=myLim[2])
surf.print()
with connect('%s-rand.db' % (fn_substrate.split('.')[0]), append=False) as db:
for i in range(nsamples):
nB = random.randint(2, 8)
nO = random.randint(int(nB / 2), nB)
nH = random.randint(1, int(nO / 2) + 1)
adatoms = ['B'] * nB + ['O'] * nO + ['H'] * nH
print('%i\t%s' % (i, ''.join(adatoms)), end='\t')
genAds = boxSample_adatom(surf,
adatoms,
myLim,
toler_BLmin=-0.2,
toler_BLmax=0.2,
toler_CNmin=1,
toler_CNmax=3,
from gocia.interface import Interface
import sys, os
from gocia.ga.crossover import crossover_snsSurf_2d_GC
subs = sys.argv[1]
surf1 = sys.argv[2]
surf2 = sys.argv[3]
#surf0 = Interface(subAtoms=subs, allAtoms=subs)
surf1 = Interface(allAtoms=surf1, subAtoms=subs)
surf2 = Interface(allAtoms=surf2, subAtoms=subs)
surf1.print()
surf1.draw('CPK')
os.system('mv Ga47N51-cpk.png mom.png')
surf2.print()
surf2.draw('CPK')
os.system('mv Ga47N51-cpk.png dad.png')
#print(surf1.get_fixBufPos())
#print(surf1.get_fixBufAtoms())
nova = crossover_snsSurf_2d_GC(surf1, surf2)
nova.print()
nova.write('nova.vasp')
nova.draw('CPK')
os.system('mv Ga47N51-cpk.png kid.png')
tmp = nova.copy()
nova = tmp.copy()