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')
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()