def get_elst_energy(params, pathname, ref):
elst_param_dict = {
'Cl' : abs(params[0] ) ,
'F' : abs(params[1] ) ,
'S1' : abs(params[2] ) ,
'S2' : abs(params[3] ) ,
'HS' : abs(params[4] ) ,
'HC' : abs(params[5] ) ,
'HN' : abs(params[6] ) ,
'HO' : abs(params[7] ) ,
'C4' : abs(params[8] ) ,
'C3' : abs(params[9] ) ,
'C2' : abs(params[10]) ,
'N3' : abs(params[11]) ,
'N2' : abs(params[12]) ,
'N1' : abs(params[13]) ,
'O1' : abs(params[14]) ,
'O2' : abs(params[15]) ,
'Br' : abs(params[16])}
print(elst_param_dict)
#set globals
options = Options('config.ini')
options.set_damping_exponents(elst_param_dict)
dimer_xyz = sorted(glob.glob(pathname + "/*.xyz"))
dimers = [cliff.load_dimer_xyz(f) for f in dimer_xyz]
elst_r = ref[:,1]
en = cliff.electrostatic_energy(dimers,ml_type='NN', options=options)
res = elst_r - en
rmse = np.sqrt(np.average(np.square(res)))
print(rmse)
print("")
return rmse
def get_energy(params, pathname, gamma, ref):
# grab parameters
elst_params = params[:17]
exch_params = params[17:34]
indu_params = params[34:52]
disp_params = params[52:]
elst_param_dict = {
'Cl' : abs(elst_params[0] ) ,
'F' : abs(elst_params[1] ) ,
'S1' : abs(elst_params[2] ) ,
'S2' : abs(elst_params[3] ) ,
'HS' : abs(elst_params[4] ) ,
'HC' : abs(elst_params[5] ) ,
'HN' : abs(elst_params[6] ) ,
'HO' : abs(elst_params[7] ) ,
'C4' : abs(elst_params[8] ) ,
'C3' : abs(elst_params[9] ) ,
'C2' : abs(elst_params[10]) ,
'N3' : abs(elst_params[11]) ,
'N2' : abs(elst_params[12]) ,
'N1' : abs(elst_params[13]) ,
'O1' : abs(elst_params[14]) ,
'O2' : abs(elst_params[15]) ,
'Br' : abs(elst_params[16])}
exch_param_dict = {
'Cl' : abs(exch_params[0] ) ,
'F' : abs(exch_params[1] ) ,
'S1' : abs(exch_params[2] ) ,
'S2' : abs(exch_params[3] ) ,
'HS' : abs(exch_params[4] ) ,
'HC' : abs(exch_params[5] ) ,
'HN' : abs(exch_params[6] ) ,
'HO' : abs(exch_params[7] ) ,
'C4' : abs(exch_params[8] ) ,
'C3' : abs(exch_params[9] ) ,
'C2' : abs(exch_params[10]) ,
'N3' : abs(exch_params[11]) ,
'N2' : abs(exch_params[12]) ,
'N1' : abs(exch_params[13]) ,
'O1' : abs(exch_params[14]) ,
'O2' : abs(exch_params[15]) ,
'Br' : abs(exch_params[16])}
indu_param_dict = {
'Cl' : abs(indu_params[1]),
'F' : abs(indu_params[2]),
'S1' : abs(indu_params[3]),
'S2' : abs(indu_params[4]),
'HS' : abs(indu_params[5]),
'HC' : abs(indu_params[6]),
'HN' : abs(indu_params[7]),
'HO' : abs(indu_params[8]),
'C4' : abs(indu_params[9]),
'C3' : abs(indu_params[10]),
'C2' : abs(indu_params[11]),
'N3' : abs(indu_params[12]),
'N2' : abs(indu_params[13]),
'N1' : abs(indu_params[14]),
'O1' : abs(indu_params[15]),
'O2' : abs(indu_params[16]),
'Br' : abs(indu_params[17]) }
disp_param_dict = {
'Cl' : abs(disp_params[0] ) ,
'F' : abs(disp_params[1] ) ,
'S1' : abs(disp_params[2] ) ,
'S2' : abs(disp_params[3] ) ,
'HS' : abs(disp_params[4] ) ,
'HC' : abs(disp_params[5] ) ,
'HN' : abs(disp_params[6] ) ,
'HO' : abs(disp_params[7] ) ,
'C4' : abs(disp_params[8] ) ,
'C3' : abs(disp_params[9] ) ,
'C2' : abs(disp_params[10]) ,
'N3' : abs(disp_params[11]) ,
'N2' : abs(disp_params[12]) ,
'N1' : abs(disp_params[13]) ,
'O1' : abs(disp_params[14]) ,
'O2' : abs(disp_params[15]) ,
'Br' : abs(disp_params[16])}
print("Parameters: ")
print("Elst")
pprint.pprint(elst_param_dict)
print("Exch")
pprint.pprint(exch_param_dict)
print("Indu")
print(f"Smearing coefficient: {abs(indu_params[0])}")
pprint.pprint(indu_param_dict)
print("Disp")
pprint.pprint(disp_param_dict)
#set globals
options = Options('config.ini')
options.set_damping_exponents(elst_param_dict)
options.set_indu_smearing_coeff(abs(indu_params[0]))
options.set_induction_sr_params(indu_param_dict)
options.set_exchange_int_params(exch_param_dict)
options.set_disp_coeffs(disp_param_dict)
dimer_xyz = sorted(glob.glob(pathname + "/*.xyz"))
dimers = [cliff.load_dimer_xyz(f) for f in dimer_xyz]
energies = cliff.predict_from_dimers(dimers)
total_e = energies[:,0]
elst_e = energies[:,1]
exch_e = energies[:,2]
indu_e = energies[:,3]
disp_e = energies[:,4]
total_r = ref[:,0]
elst_r = ref[:,1]
exch_r = ref[:,2]
indu_r = ref[:,3]
disp_r = ref[:,4]
total_err = total_r - total_e
elst_err = elst_r - elst_e
exch_err = exch_r - exch_e
indu_err = indu_r - indu_e
disp_err = disp_r - disp_e
mse_total = np.average(np.square(total_err))
mse_elst = np.average(np.square(elst_err))
mse_exch = np.average(np.square(exch_err))
mse_indu = np.average(np.square(indu_err))
mse_disp = np.average(np.square(disp_err))
print("MSEs (kcal/mol):")
print(f"Elst {mse_elst}")
print(f"Exch {mse_exch}")
print(f"Indu {mse_indu}")
print(f"Disp {mse_disp}")
ret_val = gamma * (mse_elst + mse_exch + mse_indu + mse_disp) + (1.0-gamma) * mse_total
print(f"Multi-target metric (gamma = {gamma}): {ret_val}")
return ret_val