"use live replica energies (default=False), numerically unstable for K>2.5k.",
default=False)
parser.add_argument(
"--live_not_stored",
action="store_true",
help=
"turn this flag on if you're using a set of data that does not contain the live replica.",
default=False)
args = parser.parse_args()
print args.fname
P = args.P
####################################################################################################
#deal with input
energies = get_energies(args.fname, 0) #always flattens the input
#if args.live_not_stored == False and args.live == False:
# if len(args.fname) > 1:
# for i in xrange(len(args.fname)):
# energies[i] = energies[i][:-args.K]
# else:
# energies = energies[:-args.K]
#elif args.live_not_stored == True:
# assert args.live == False,"cannot use live replica under any circumstances if they have not been saved"
#make nd-arrays C contiguous
energies = np.array(energies, order='C')
##########################################################################################################
print "parallel nprocessors", P
parser.add_argument("-P", type=int, help="number of cores for parallel run", default=1)
parser.add_argument("--Tmin", type=float,help="set minimum temperature for Cv evaluation (default=0.01)",default=0.01)
parser.add_argument("--Tmax", type=float,help="set maximum temperature for Cv evaluation (default=0.5)",default=0.5)
parser.add_argument("--nT", type=int,help="set number of temperature in the interval Tmin-Tmax at which Cv is evaluated (default=500)",default=500)
parser.add_argument("--ndof", type=int, help="number of degrees of freedom (default=0)", default=0)
parser.add_argument("--imp", type=int, help="define whether to use improved Burkoff (use all energies energies (default=1), otherwise set to 0)", default=1)
parser.add_argument("--live", action="store_true", help="use live replica energies (default=False), numerically unstable for K>2.5k.",default=False)
parser.add_argument("--live_not_stored", action="store_true", help="turn this flag on if you're using a set of data that does not contain the live replica.",default=False)
args = parser.parse_args()
print args.fname
P = args.P
####################################################################################################
#deal with input
energies = get_energies(args.fname,0) #always flattens the input
#if args.live_not_stored == False and args.live == False:
# if len(args.fname) > 1:
# for i in xrange(len(args.fname)):
# energies[i] = energies[i][:-args.K]
# else:
# energies = energies[:-args.K]
#elif args.live_not_stored == True:
# assert args.live == False,"cannot use live replica under any circumstances if they have not been saved"
#make nd-arrays C contiguous
energies = np.array(energies, order='C')
##########################################################################################################
print "parallel nprocessors", P
"by default is randomised for a single set of data,"
"while multiple sets are used as they are", default=2)
args = parser.parse_args()
print args.fname
P = args.P
####################################################################################################
#deal with input
#by default define automatically weather to split things in block or not
if args.B is 2:
if (len(args.fname) > 1) and (args.N == len(args.fname)):
args.B = 1
else:
args.B = 0
energies = get_energies(args.fname,1) #always copy in blocks, then depending on B flatten or not
#in the improved brkf we save the energies of the replicas at the live replica but the ln(dos) underflows for these, hence this:
if args.live_not_stored == False and args.live is False:
if len(args.fname) > 1:
for i in xrange(len(args.fname)):
energies[i] = energies[i][:-args.K]
else:
energies = energies[:-args.K]
elif args.live_not_stored == True:
assert args.live == False,"cannot use live replica under any circumstances if they have not been saved"
if len(args.fname) > 1:
energies_Cv = [l for l in chain.from_iterable(energies)] #provide the sorted flatten list of energies to calculate the unbiased estimate for the Cv
energies_Cv = np.sort(energies_Cv)[::-1]
if args.B is 0:
default=2)
args = parser.parse_args()
print args.fname
P = args.P
####################################################################################################
#deal with input
#by default define automatically weather to split things in block or not
if args.B is 2:
if (len(args.fname) > 1) and (args.N == len(args.fname)):
args.B = 1
else:
args.B = 0
energies = get_energies(
args.fname,
1) #always copy in blocks, then depending on B flatten or not
#in the improved brkf we save the energies of the replicas at the live replica but the ln(dos) underflows for these, hence this:
if args.live_not_stored == False and args.live is False:
if len(args.fname) > 1:
for i in xrange(len(args.fname)):
energies[i] = energies[i][:-args.K]
else:
energies = energies[:-args.K]
elif args.live_not_stored == True:
assert args.live == False, "cannot use live replica under any circumstances if they have not been saved"
if len(args.fname) > 1:
energies_Cv = [
l for l in chain.from_iterable(energies)
