Exemplo n.º 1
0
def j():
    lf = open('ffield.json', 'r')
    j = js.load(lf)
    p_ = j['p']
    m_ = j['m']
    bo_layer_ = j['bo_layer']
    lf.close()

    spec, bonds, offd, angs, torp, hbs = init_bonds(p_)
    write_lib(p_, spec, bonds, offd, angs, torp, hbs, libfile='ffield')
Exemplo n.º 2
0
def jj():
    lf = open('ffield.json', 'r')
    j = js.load(lf)
    p_ = j['p']
    m_ = j['m']
    bo_layer_ = j['bo_layer']
    lf.close()

    spec, bonds, offd, angs, torp, hbs = init_bonds(p_)
    p, zpe, spec, bonds, offd, angs, torp, hbs = read_lib(libfile='ffield')

    fj = open('ffield_.json', 'w')
    j = {'p': p, 'm': m_, 'bo_layer': bo_layer}
    js.dump(j, fj, sort_keys=True, indent=2)
    fj.close()