if t[i] == b'CE' and t[j] == 'CE':
Элементы в файле прописаны,как CE,O и так далее. Пробовал ещё так:
elif t[i]=="b'O'" and t[j]=="b'CE'":
if t[i] == b'CE' and t[j] == 'CE':
elif t[i]=="b'O'" and t[j]=="b'CE'":
if t[i] == b'\xce' and t[j] == 'CE':
t = np.loadtxt("ceo2_sphere_20.xyz", usecols=[0], unpack = True, skiprows = 2, dtype = "str") x, y, z = np.loadtxt("ceo2_sphere_20.xyz", usecols=[1,2,3], unpack = True, skiprows = 2) for i in range(1 , len(x)): for j in range (0, i): print(i) rbuf = find_r (x[i]-x[j], y[i] - y[j], z[i] - z[j]) index = int (np.around(rbuf/dr)) if t[i] == b'CE' and t[j] == 'CE': hist1[index] += 2*ff1*ff1/ff_av/ff_av elif t[i]=="b'O'" and t[j]=="b'CE'": hist2[index] += 2*ff1*ff2/ff_av/ff_av elif t[i]=="b'O'" and t[j]=="b'O'": hist3[index] += (2*ff2*ff2)/ff_av/ff_av
print(i, j, t[i], t[j], type(t[i]), type(t[j])) if t[i] == b'CE' and t[j] == 'CE':
Smushemsне надо пробовать, надо посмотреть, что там
Пробовал ещё так:
>>> A = 0 >>> B = 0 >>> for i in range(1 , len(x)): ... for j in range (0, i): ... if t[i] == 'CE' and t[j] == 'CE': ... A += 1 ... elif t[i] == 'O' and t[j] == 'O': ... B += 1 >>> A 3741 >>> B 21528