Merge pull request #1023 from amandalund/photon-new

Photon Transport

openmc/data/__init__.py

@@ -9,12 +9,13 @@ WMP_VERSION = 'v0.2'
 
 from .data import *
 from .neutron import *
+from .photon import *
 from .decay import *
 from .reaction import *
-from .ace import *
+from . import ace
 from .angle_distribution import *
 from .function import *
-from .endf import *
+from . import endf
 from .energy_distribution import *
 from .product import *
 from .angle_energy import *

openmc/data/ace.py

@@ -16,13 +16,82 @@ generates ACE-format cross sections.
 """
 
 from os import SEEK_CUR
+from pathlib import PurePath
 import struct
 import sys
 
 import numpy as np
 
 from openmc.mixin import EqualityMixin
-from openmc.data.endf import _ENDF_FLOAT_RE
+import openmc.checkvalue as cv
+from .data import ATOMIC_SYMBOL, gnd_name
+from .endf import ENDF_FLOAT_RE
+
+
+def get_metadata(zaid, metastable_scheme='nndc'):
+    """Return basic identifying data for a nuclide with a given ZAID.
+
+    Parameters
+    ----------
+    zaid : int
+        ZAID (1000*Z + A) obtained from a library
+    metastable_scheme : {'nndc', 'mcnp'}
+        Determine how ZAID identifiers are to be interpreted in the case of
+        a metastable nuclide. Because the normal ZAID (=1000*Z + A) does not
+        encode metastable information, different conventions are used among
+        different libraries. In MCNP libraries, the convention is to add 400
+        for a metastable nuclide except for Am242m, for which 95242 is
+        metastable and 95642 (or 1095242 in newer libraries) is the ground
+        state. For NNDC libraries, ZAID is given as 1000*Z + A + 100*m.
+
+    Returns
+    -------
+    name : str
+        Name of the table
+    element : str
+        The atomic symbol of the isotope in the table; e.g., Zr.
+    Z : int
+        Number of protons in the nucleus
+    mass_number : int
+        Number of nucleons in the nucleus
+    metastable : int
+        Metastable state of the nucleus. A value of zero indicates ground state.
+
+    """
+
+    cv.check_type('zaid', zaid, int)
+    cv.check_value('metastable_scheme', metastable_scheme, ['nndc', 'mcnp'])
+
+    Z = zaid // 1000
+    mass_number = zaid % 1000
+
+    if metastable_scheme == 'mcnp':
+        if zaid > 1000000:
+            # New SZA format
+            Z = Z % 1000
+            if zaid == 1095242:
+                metastable = 0
+            else:
+                metastable = zaid // 1000000
+        else:
+            if zaid == 95242:
+                metastable = 1
+            elif zaid == 95642:
+                metastable = 0
+            else:
+                metastable = 1 if mass_number > 300 else 0
+    elif metastable_scheme == 'nndc':
+        metastable = 1 if mass_number > 300 else 0
+
+    while mass_number > 3 * Z:
+        mass_number -= 100
+
+    # Determine name
+    element = ATOMIC_SYMBOL[Z]
+    name = gnd_name(Z, mass_number, metastable)
+
+    return (name, element, Z, mass_number, metastable)
+
 
 def ascii_to_binary(ascii_file, binary_file):
     """Convert an ACE file in ASCII format (type 1) to binary format (type 2).
@@ -160,7 +229,7 @@ class Library(EqualityMixin):
 
         # Determine whether file is ASCII or binary
         try:
-            fh = open(filename, 'rb')
+            fh = open(str(filename), 'rb')
             # Grab 10 lines of the library
             sb = b''.join([fh.readline() for i in range(10)])
 
@@ -349,7 +418,7 @@ class Library(EqualityMixin):
             # after it). If it's too short, then we apply the ENDF float regular
             # expression. We don't do this by default because it's expensive!
             if xss.size != nxs[1] + 1:
-                datastr = _ENDF_FLOAT_RE.sub(r'\1e\2', datastr)
+                datastr = ENDF_FLOAT_RE.sub(r'\1e\2', datastr)
                 xss = np.fromstring(datastr, sep=' ')
                 assert xss.size == nxs[1] + 1
 

openmc/data/endf.py

@@ -22,10 +22,31 @@ from .function import Tabulated1D, INTERPOLATION_SCHEME
 from openmc.stats.univariate import Uniform, Tabular, Legendre
 
 
-LIBRARIES = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF',
-             4: 'ENDF/B High Energy', 5: 'CENDL', 6: 'JENDL',
-             31: 'INDL/V', 32: 'INDL/A', 33: 'FENDL', 34: 'IRDF',
-             35: 'BROND', 36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'}
+_LIBRARY = {0: 'ENDF/B', 1: 'ENDF/A', 2: 'JEFF', 3: 'EFF',
+            4: 'ENDF/B High Energy', 5: 'CENDL', 6: 'JENDL',
+            17: 'TENDL', 18: 'ROSFOND', 21: 'SG-21', 31: 'INDL/V',
+            32: 'INDL/A', 33: 'FENDL', 34: 'IRDF', 35: 'BROND',
+            36: 'INGDB-90', 37: 'FENDL/A', 41: 'BROND'}
+
+_SUBLIBRARY = {
+    0: 'Photo-nuclear data',
+    1: 'Photo-induced fission product yields',
+    3: 'Photo-atomic data',
+    4: 'Radioactive decay data',
+    5: 'Spontaneous fission product yields',
+    6: 'Atomic relaxation data',
+    10: 'Incident-neutron data',
+    11: 'Neutron-induced fission product yields',
+    12: 'Thermal neutron scattering data',
+    19: 'Neutron standards',
+    113: 'Electro-atomic data',
+    10010: 'Incident-proton data',
+    10011: 'Proton-induced fission product yields',
+    10020: 'Incident-deuteron data',
+    10030: 'Incident-triton data',
+    20030: 'Incident-helion (3He) data',
+    20040: 'Incident-alpha data'
+}
 
 SUM_RULES = {1: [2, 3],
              3: [4, 5, 11, 16, 17, 22, 23, 24, 25, 27, 28, 29, 30, 32, 33, 34, 35,
@@ -45,7 +66,7 @@ SUM_RULES = {1: [2, 3],
              106: list(range(750, 800)),
              107: list(range(800, 850))}
 
-_ENDF_FLOAT_RE = re.compile(r'([\s\-\+]?\d*\.\d+)([\+\-]\d+)')
+ENDF_FLOAT_RE = re.compile(r'([\s\-\+]?\d*\.\d+)([\+\-]\d+)')
 
 
 def float_endf(s):
@@ -68,7 +89,7 @@ def float_endf(s):
         The number
 
     """
-    return float(_ENDF_FLOAT_RE.sub(r'\1e\2', s))
+    return float(ENDF_FLOAT_RE.sub(r'\1e\2', s))
 
 
 def _int_endf(s):
@@ -410,6 +431,14 @@ class Evaluation(object):
 
         self._read_header()
 
+    def __repr__(self):
+        if 'zsymam' in self.target:
+            name = self.target['zsymam'].replace(' ', '')
+        else:
+            name = 'Unknown'
+        return '<{} for {} {}>'.format(self.info['sublibrary'], name,
+                                       self.info['library'])
+
     def _read_header(self):
         file_obj = io.StringIO(self.section[1, 451])
 
@@ -422,8 +451,7 @@ class Evaluation(object):
         self._LRP = items[2]
         self.target['fissionable'] = (items[3] == 1)
         try:
-            global LIBRARIES
-            library = LIBRARIES[items[4]]
+            library = _LIBRARY[items[4]]
         except KeyError:
             library = 'Unknown'
         self.info['modification'] = items[5]
@@ -446,7 +474,7 @@ class Evaluation(object):
         self.projectile['mass'] = items[0]
         self.info['energy_max'] = items[1]
         library_release = items[2]
-        self.info['sublibrary'] = items[4]
+        self.info['sublibrary'] = _SUBLIBRARY[items[4]]
         library_version = items[5]
         self.info['library'] = (library, library_version, library_release)
 

openmc/data/library.py

@@ -52,14 +52,17 @@ class DataLibrary(EqualityMixin):
             Path to the file to be registered.
 
         """
-        h5file = h5py.File(filename, 'r')
+        with h5py.File(filename, 'r') as h5file:
 
-        materials = []
-        filetype = 'neutron'
-        for name in h5file:
-            if name.startswith('c_'):
-                filetype = 'thermal'
-            materials.append(name)
+            materials = []
+            if 'filetype' in h5file.attrs:
+                filetype = h5file.attrs['filetype'].decode().lstrip('data_')
+            else:
+                filetype = 'neutron'
+            for name in h5file:
+                if name.startswith('c_'):
+                    filetype = 'thermal'
+                materials.append(name)
 
         library = {'path': filename, 'type': filetype, 'materials': materials}
         self.libraries.append(library)
@@ -81,10 +84,9 @@ class DataLibrary(EqualityMixin):
         if common_dir == '':
             common_dir = '.'
 
-        directory = os.path.relpath(common_dir, os.path.dirname(path))
-        if directory != '.':
+        if os.path.relpath(common_dir, os.path.dirname(path)) != '.':
             dir_element = ET.SubElement(root, "directory")
-            dir_element.text = directory
+            dir_element.text = os.path.realpath(common_dir)
 
         for library in self.libraries:
             lib_element = ET.SubElement(root, "library")

openmc/data/neutron.py

@@ -14,8 +14,8 @@ import numpy as np
 import h5py
 
 from . import HDF5_VERSION, HDF5_VERSION_MAJOR
-from .ace import Library, Table, get_table
-from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV, gnd_name
+from .ace import Library, Table, get_table, get_metadata
+from .data import ATOMIC_SYMBOL, K_BOLTZMANN, EV_PER_MEV
 from .endf import Evaluation, SUM_RULES, get_head_record, get_tab1_record
 from .fission_energy import FissionEnergyRelease
 from .function import Tabulated1D, Sum, ResonancesWithBackground
@@ -34,88 +34,26 @@ from openmc.mixin import EqualityMixin
 _RESONANCE_ENERGY_GRID = np.logspace(-3, 3, 61)
 
 
-def _get_metadata(zaid, metastable_scheme='nndc'):
-    """Return basic identifying data for a nuclide with a given ZAID.
-
-    Parameters
-    ----------
-    zaid : int
-        ZAID (1000*Z + A) obtained from a library
-    metastable_scheme : {'nndc', 'mcnp'}
-        Determine how ZAID identifiers are to be interpreted in the case of
-        a metastable nuclide. Because the normal ZAID (=1000*Z + A) does not
-        encode metastable information, different conventions are used among
-        different libraries. In MCNP libraries, the convention is to add 400
-        for a metastable nuclide except for Am242m, for which 95242 is
-        metastable and 95642 (or 1095242 in newer libraries) is the ground
-        state. For NNDC libraries, ZAID is given as 1000*Z + A + 100*m.
-
-    Returns
-    -------
-    name : str
-        Name of the table
-    element : str
-        The atomic symbol of the isotope in the table; e.g., Zr.
-    Z : int
-        Number of protons in the nucleus
-    mass_number : int
-        Number of nucleons in the nucleus
-    metastable : int
-        Metastable state of the nucleus. A value of zero indicates ground state.
-
-    """
-
-    cv.check_type('zaid', zaid, int)
-    cv.check_value('metastable_scheme', metastable_scheme, ['nndc', 'mcnp'])
-
-    Z = zaid // 1000
-    mass_number = zaid % 1000
-
-    if metastable_scheme == 'mcnp':
-        if zaid > 1000000:
-            # New SZA format
-            Z = Z % 1000
-            if zaid == 1095242:
-                metastable = 0
-            else:
-                metastable = zaid // 1000000
-        else:
-            if zaid == 95242:
-                metastable = 1
-            elif zaid == 95642:
-                metastable = 0
-            else:
-                metastable = 1 if mass_number > 300 else 0
-    elif metastable_scheme == 'nndc':
-        metastable = 1 if mass_number > 300 else 0
-
-    while mass_number > 3 * Z:
-        mass_number -= 100
-
-    # Determine name
-    element = ATOMIC_SYMBOL[Z]
-    name = gnd_name(Z, mass_number, metastable)
-
-    return (name, element, Z, mass_number, metastable)
-
-
 class IncidentNeutron(EqualityMixin):
     """Continuous-energy neutron interaction data.
 
-    Instances of this class are not normally instantiated by the user but rather
-    created using the factory methods :meth:`IncidentNeutron.from_hdf5` and
-    :meth:`IncidentNeutron.from_ace`.
+    This class stores data derived from an ENDF-6 format neutron interaction
+    sublibrary. Instances of this class are not normally instantiated by the
+    user but rather created using the factory methods
+    :meth:`IncidentNeutron.from_hdf5`, :meth:`IncidentNeutron.from_ace`, and
+    :meth:`IncidentNeutron.from_endf`.
 
     Parameters
     ----------
     name : str
         Name of the nuclide using the GND naming convention
     atomic_number : int
-        Number of protons in the nucleus
+        Number of protons in the target nucleus
     mass_number : int
-        Number of nucleons in the nucleus
+        Number of nucleons in the target nucleus
     metastable : int
-        Metastable state of the nucleus. A value of zero indicates ground state.
+        Metastable state of the target nucleus. A value of zero indicates ground
+        state.
     atomic_weight_ratio : float
         Atomic mass ratio of the target nuclide.
     kTs : Iterable of float
@@ -125,22 +63,19 @@ class IncidentNeutron(EqualityMixin):
     Attributes
     ----------
     atomic_number : int
-        Number of protons in the nucleus
+        Number of protons in the target nucleus
     atomic_symbol : str
         Atomic symbol of the nuclide, e.g., 'Zr'
     atomic_weight_ratio : float
         Atomic weight ratio of the target nuclide.
-    energy : dict of numpy.ndarray
-        The energy values (eV) at which reaction cross-sections are tabulated.
-        They keys of the dict are the temperature string ('294K') for each
-        set of energies
     fission_energy : None or openmc.data.FissionEnergyRelease
         The energy released by fission, tabulated by component (e.g. prompt
         neutrons or beta particles) and dependent on incident neutron energy
     mass_number : int
-        Number of nucleons in the nucleus
+        Number of nucleons in the target nucleus
     metastable : int
-        Metastable state of the nucleus. A value of zero indicates ground state.
+        Metastable state of the target nucleus. A value of zero indicates ground
+        state.
     name : str
         Name of the nuclide using the GND naming convention
     reactions : collections.OrderedDict
@@ -512,6 +447,7 @@ class IncidentNeutron(EqualityMixin):
 
         # Open file and write version
         f = h5py.File(path, mode, libver=libver)
+        f.attrs['filetype'] = np.string_('data_neutron')
         f.attrs['version'] = np.array(HDF5_VERSION)
 
         # Write basic data
@@ -686,7 +622,7 @@ class IncidentNeutron(EqualityMixin):
         # If mass number hasn't been specified, make an educated guess
         zaid, xs = ace.name.split('.')
         name, element, Z, mass_number, metastable = \
-            _get_metadata(int(zaid), metastable_scheme)
+            get_metadata(int(zaid), metastable_scheme)
 
         # Assign temperature to the running list
         kTs = [ace.temperature*EV_PER_MEV]

openmc/data/reaction.py

@@ -1093,7 +1093,7 @@ class Reaction(EqualityMixin):
         ev : openmc.data.endf.Evaluation
             ENDF evaluation
         mt : int
-            The MT value of the reaction to get angular distributions for
+            The MT value of the reaction to get data for
 
         Returns
         -------

openmc/data/thermal.py

@@ -279,6 +279,7 @@ class ThermalScattering(EqualityMixin):
         """
         # Open file and write version
         f = h5py.File(path, mode, libver=libver)
+        f.attrs['filetype'] = np.string_('data_thermal')
         f.attrs['version'] = np.array(HDF5_VERSION)
 
         # Write basic data