Beispiel #1
0
    return L


###########  READING DATA ########################

# READING DATA FROM THE INPUT FILE

input = open('input.dat')
files = [line for line in input.read().split()]

#reading of the Cartesian Cordinates, number of Atoms, type of Atoms,
#Masses and Energy
file_st1 = files[0]

cord, numat, typ, symb, mass, st1_energy, st1_grad_cart, st1_hess_cart = \
my.initial_data(file_st1,'state1')

# READING CONECTIVITY

#my.mtx_conect('conex.dat')
conexion = list(open('internas.dat'))
nbond = int(conexion[0])
nang = int(conexion[nbond + 1])
ndih = int(conexion[nbond + nang + 2])
bond = [tuple([int(m) for m in w.split()]) for w in conexion[1:nbond + 1]]
ang = [
    tuple([int(m) for m in w.split()])
    for w in conexion[nbond + 2:nbond + nang + 2]
]
dih = [
    tuple([int(m) for m in w.split()])