fp = open(fname, "w")
for f in formulas:
fp.write(f + "\n")
fp.close()
print("Generated ", len(formulas), " formulas...")
print("Start generating features...")
last = args.dumponly
i = 1
max = last
if last < 0:
max = len(formulas)
for formula in formulas[0:last]:
if not args.verbose:
matinfmod.progress_bar(i, max)
i = i + 1
newf = None
try:
newf = matinfmod.get_new_feature(atomicdataAB, formula)
except ZeroDivisionError as zd:
newf = None
print("Cannot add ", formula, file=sys.stderr)
if newf != None:
avg = np.mean(newf)
std = np.std(newf)
if (math.fabs(std / avg) < args.variancefilter):
print("Mean and stdev %40s %20.8f %20.8f [%10.8f]"%(formula, avg, std, std/avg), \
file=sys.stderr)
threeDformulas.append((f1 , f2, f3))
idx3 += 1
idx2 += 1
end = time.time()
if args.showiter:
avgtime += (end - start)
est = (float(dim)*(avgtime/float(counter)))/3600.0
print("Iter %10d of %10d [%10.6f estimated tot. %10.6f hrs.]"%(counter, \
dim, (end - start), est),flush=True)
else:
matinfmod.progress_bar(counter, dim)
idx1 += 1
print("")
num1Df = len(start1dfeatures["formulas"])
print("Produced ",len(threeDformulas), " 3D features ( max ", \
max3Dformula, " )")
if len(threeDformulas) > 0:
generatedmse = matinfmod.feature3D_check_lr_msefullset(threeDformulas,
featuresvalue, DE_array, args.numofiterations,
args.showiter)