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Added from_hdf5 for MGXSLibrary class and some miscellaneous fixes'

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This commit is contained in:
Adam Nelson 2016-11-29 18:46:09 -05:00
parent 879d41d701
commit 2a594cc704
4 changed files with 231 additions and 20 deletions
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2
openmc/data/reaction.py
View file

@ -818,7 +818,7 @@ class Reaction(EqualityMixin):
Parameters
----------
group : h5py.Group
HDF5 group to write to
HDF5 group to read from
energy : dict
Dictionary whose keys are temperatures (e.g., '300K') and values are
arrays of energies at which cross sections are tabulated at.

4
openmc/macroscopic.py
View file

@ -1,5 +1,3 @@
import sys
from six import string_types
from openmc.checkvalue import check_type
@ -45,7 +43,7 @@ class Macroscopic(object):
return hash((self._name))
def __repr__(self):
string = 'Nuclide - {0}\n'.format(self._name)
string = 'Macroscopic - {0}\n'.format(self._name)
return string
@property

6
openmc/mgxs/mgxs.py
View file

@ -62,6 +62,9 @@ _DOMAINS = (openmc.Cell,
# Supported ScatterMatrixXS and NuScatterMatrixXS angular distribution types
MU_TREATMENTS = ('legendre', 'histogram')
# Maximum Legendre order supported by OpenMC
MAX_LEGENDRE = 10
@add_metaclass(ABCMeta)
class MGXS(object):
@ -3475,7 +3478,8 @@ class ScatterMatrixXS(MatrixMGXS):
cv.check_type('legendre_order', legendre_order, Integral)
cv.check_greater_than('legendre_order', legendre_order, 0,
equality=True)
cv.check_less_than('legendre_order', legendre_order, 10, equality=True)
cv.check_less_than('legendre_order', legendre_order, MAX_LEGENDRE,
equality=True)
if self.scatter_format == 'legendre':
if self.correction == 'P0' and legendre_order > 0:

239
openmc/mgxs_library.py
View file

@ -1,6 +1,6 @@
from collections import Iterable
from numbers import Real, Integral
import sys
import os
from six import string_types
import numpy as np
@ -16,7 +16,7 @@ from openmc.checkvalue import check_type, check_value, check_greater_than, \
_REPRESENTATIONS = ['isotropic', 'angle']
_SCATTER_TYPES = ['tabular', 'legendre', 'histogram']
_XS_SHAPES = ["[G][G'][Order]", "[G]", "[G']", "[G][G']", "[DG]", "[G][DG]",
"[G'][DG]"]
"[G'][DG]", "[G][G'][DG]"]
class XSdata(object):
@ -42,7 +42,7 @@ class XSdata(object):
----------
name : str
Unique identifier for the xsdata object
aromic_weight_ratio : float
atomic_weight_ratio : float
Atomic weight ratio of an isotope. That is, the ratio of the mass
of the isotope to the mass of a single neutron.
temperatures : numpy.ndarray
@ -303,13 +303,14 @@ class XSdata(object):
self._xs_shapes["[G][G'][DG]"] = (self.energy_groups.num_groups,
self.energy_groups.num_groups,
self.num_delayed_groups)
self._xs_shapes["[G][G'][Order]"] \
= (self.energy_groups.num_groups,
self.energy_groups.num_groups, self.num_orders)
# If representation is by angle prepend num polar and num azim
if self.representation == 'angle':
for key,shapes in self._xs_shapes.items():
for key, shapes in self._xs_shapes.items():
self._xs_shapes[key] \
= (self.num_polar, self.num_azimuthal) + shapes
@ -337,7 +338,7 @@ class XSdata(object):
def num_delayed_groups(self, num_delayed_groups):
# Check validity of num_delayed_groups
check_type('num_delayed_groups', num_delayed_groups, int)
check_type('num_delayed_groups', num_delayed_groups, Integral)
check_less_than('num_delayed_groups', num_delayed_groups,
openmc.mgxs.MAX_DELAYED_GROUPS, equality=True)
check_greater_than('num_delayed_groups', num_delayed_groups, 0,
@ -359,6 +360,13 @@ class XSdata(object):
check_greater_than('atomic_weight_ratio', atomic_weight_ratio, 0.0)
self._atomic_weight_ratio = atomic_weight_ratio
@fissionable.setter
def fissionable(self, fissionable):
# Check validity of type
check_type('fissionable', fissionable, bool)
self._fissionable = fissionable
@temperatures.setter
def temperatures(self, temperatures):
@ -1652,6 +1660,7 @@ class XSdata(object):
HDF5 File (a root Group) to write to
"""
grp = file.create_group(self.name)
if self.atomic_weight_ratio is not None:
grp.attrs['atomic_weight_ratio'] = self.atomic_weight_ratio
@ -1719,11 +1728,12 @@ class XSdata(object):
(self._delayed_nu_fission[i] is None or \
self._prompt_nu_fission[i] is None):
raise ValueError('nu-fission or prompt-nu-fission and '
'delayed-nu-fission data must be provided '
'when writing the HDF5 library')
'delayed-nu-fission data must be '
'provided when writing the HDF5 library')
if self._nu_fission[i] is not None:
xs_grp.create_dataset("nu-fission", data=self._nu_fission[i])
xs_grp.create_dataset("nu-fission",
data=self._nu_fission[i])
if self._prompt_nu_fission[i] is not None:
xs_grp.create_dataset("prompt-nu-fission",
@ -1737,7 +1747,8 @@ class XSdata(object):
xs_grp.create_dataset("beta", data=self._beta[i])
if self._decay_rate[i] is not None:
xs_grp.create_dataset("decay rate", data=self._decay_rate[i])
xs_grp.create_dataset("decay rate",
data=self._decay_rate[i])
if self._scatter_matrix[i] is None:
raise ValueError('Scatter matrix must be provided when '
@ -1836,6 +1847,143 @@ class XSdata(object):
xs_grp.create_dataset("inverse-velocity",
data=self._inverse_velocity[i])
@classmethod
def from_hdf5(cls, group, name, energy_groups, num_delayed_groups):
"""Generate XSdata object from an HDF5 group
Parameters
----------
group : h5py.Group
HDF5 group to read from
name : str
Name of the mgxs data set.
energy_groups : openmc.mgxs.EnergyGroups
Energy group structure
num_delayed_groups : int
Number of delayed groups
Returns
-------
openmc.XSdata
Multi-group cross section data
"""
# Get a list of all the subgroups which will contain our temperature
# strings
subgroups = group.keys()
temperatures = []
for subgroup in subgroups:
if subgroup != 'kTs':
temperatures.append(subgroup)
# To ensure the actual floating point temperature used when creating
# the new library is consistent with that used when originally creating
# the file, get the floating point temperatures straight from the kTs
# group.
kTs_group = group['kTs']
float_temperatures = []
for temperature in temperatures:
kT = kTs_group[temperature].value
float_temperatures.append(kT / openmc.data.K_BOLTZMANN)
attrs = group.attrs.keys()
if 'representation' in attrs:
representation = group.attrs['representation'].decode()
else:
representation = 'isotropic'
data = cls(name, energy_groups, float_temperatures, representation,
num_delayed_groups)
if 'scatter_format' in attrs:
data.scatter_format = group.attrs['scatter_format'].decode()
# Get the remaining optional attributes
if 'atomic_weight_ratio' in attrs:
data.atomic_weight_ratio = group.attrs['atomic_weight_ratio']
if 'order' in attrs:
data.order = group.attrs['order']
if data.representation == 'angle':
data.num_azimuthal = group.attrs['num_azimuthal']
data.num_polar = group.attrs['num_polar']
# Read the temperature-dependent datasets
for temp, float_temp in zip(temperatures, float_temperatures):
xs_types = ['total', 'absorption', 'fission', 'kappa-fission',
'chi', 'chi-prompt', 'chi-delayed', 'nu-fission',
'prompt-nu-fission', 'delayed-nu-fission', 'beta',
'decay rate', 'inverse-velocity']
temperature_group = group[temp]
for xs_type in xs_types:
set_func = 'set_' + xs_type.replace(' ', '_').replace('-', '_')
if xs_type in temperature_group:
getattr(data, set_func)(temperature_group[xs_type].value,
float_temp)
scatt_group = temperature_group['scatter_data']
# Get scatter matrix and 'un-flatten' it
g_max = scatt_group['g_max']
g_min = scatt_group['g_min']
flat_scatter = scatt_group['scatter_matrix'].value
scatter_matrix = np.zeros(data.xs_shapes["[G][G'][Order]"])
G = data.energy_groups.num_groups
if data.representation == 'isotropic':
Np = 1
Na = 1
elif data.representation == 'angle':
Np = data.num_polar
Na = data.num_azimuthal
flat_index = 0
for p in range(Np):
for a in range(Na):
for g_in in range(G):
if data.representation == 'isotropic':
g_mins = g_min[g_in]
g_maxs = g_max[g_in]
elif data.representation == 'angle':
g_mins = g_min[p, a, g_in]
g_maxs = g_max[p, a, g_in]
for g_out in range(g_mins - 1, g_maxs):
for ang in range(data.num_orders):
if data.representation == 'isotropic':
scatter_matrix[g_in, g_out, ang] = \
flat_scatter[flat_index]
elif data.representation == 'angle':
scatter_matrix[p, a, g_in, g_out, ang] = \
flat_scatter[flat_index]
flat_index += 1
data.set_scatter_matrix(scatter_matrix, float_temp)
# Repeat for multiplicity
if 'multiplicity_matrix' in scatt_group:
flat_mult = scatt_group['multiplicity_matrix'].value
mult_matrix = np.zeros(data.xs_shapes["[G][G']"])
flat_index = 0
for p in range(Np):
for a in range(Na):
for g_in in range(G):
if data.representation == 'isotropic':
g_mins = g_min[g_in]
g_maxs = g_max[g_in]
elif data.representation == 'angle':
g_mins = g_min[p, a, g_in]
g_maxs = g_max[p, a, g_in]
for g_out in range(g_mins - 1, g_maxs):
if data.representation == 'isotropic':
mult_matrix[g_in, g_out] = \
flat_mult[flat_index]
elif data.representation == 'angle':
mult_matrix[p, a, g_in, g_out] = \
flat_mult[flat_index]
flat_index += 1
data.set_multiplicity_matrix(mult_matrix, float_temp)
return data
class MGXSLibrary(object):
"""Multi-Group Cross Sections file used for an OpenMC simulation.
@ -1872,14 +2020,14 @@ class MGXSLibrary(object):
def num_delayed_groups(self):
return self._num_delayed_groups
@property
def temperatures(self):
return self._temperatures
@property
def xsdatas(self):
return self._xsdatas
@property
def names(self):
return [xsdata.name for xsdata in self.xsdatas]
@energy_groups.setter
def energy_groups(self, energy_groups):
check_type('energy groups', energy_groups, openmc.mgxs.EnergyGroups)
@ -1887,7 +2035,7 @@ class MGXSLibrary(object):
@num_delayed_groups.setter
def num_delayed_groups(self, num_delayed_groups):
check_type('num_delayed_groups', num_delayed_groups, int)
check_type('num_delayed_groups', num_delayed_groups, Integral)
check_greater_than('num_delayed_groups', num_delayed_groups, 0,
equality=True)
check_less_than('num_delayed_groups', num_delayed_groups,
@ -1916,7 +2064,7 @@ class MGXSLibrary(object):
self._xsdatas.append(xsdata)
def add_xsdatas(self, xsdatas):
"""Add multiple xsdatas to the file.
"""Add multiple XSdatas to the file.
Parameters
----------
@ -1947,6 +2095,27 @@ class MGXSLibrary(object):
self._xsdatas.remove(xsdata)
def get_by_name(self, name):
"""Access the XSdata objects by name
Parameters
----------
name : str
Name of openmc.XSdata object to obtain
Returns
-------
result : openmc.XSdata or None
Provides the matching XSdata object or None, if not found
"""
check_type("name", name, str)
result = None
for xsdata in self.xsdatas:
if name == xsdata.name:
result = xsdata
return result
def export_to_hdf5(self, filename='mgxs.h5'):
"""Create an hdf5 file that can be used for a simulation.
@ -1969,3 +2138,43 @@ class MGXSLibrary(object):
xsdata.to_hdf5(file)
file.close()
@classmethod
def from_hdf5(cls, filename=None):
"""Generate an MGXS Library from an HDF5 group or file
Parameters
----------
filename : str, optional
Name of HDF5 file containing MGXS data. Default is None.
If not provided, the value of the OPENMC_MG_CROSS_SECTIONS
environmental variable will be used
Returns
-------
openmc.MGXSLibrary
Multi-group cross section data object.
"""
# If filename is None, get the cross sections from the
# OPENMC_CROSS_SECTIONS environment variable
if filename is None:
filename = os.environ.get('OPENMC_MG_CROSS_SECTIONS')
# Check to make sure there was an environmental variable.
if filename is None:
raise ValueError("Either path or OPENMC_MG_CROSS_SECTIONS "
"environmental variable must be set")
check_type('filename', filename, str)
file = h5py.File(filename, 'r')
group_structure = file.attrs['group structure']
num_delayed_groups = file.attrs['delayed_groups']
energy_groups = openmc.mgxs.EnergyGroups(group_structure)
data = cls(energy_groups, num_delayed_groups)
for group_name, group in file.items():
data.add_xsdata(openmc.XSdata.from_hdf5(group, group_name,
energy_groups,
num_delayed_groups))
return data