change version to be an attribute

Author: liangjg

scripts/WMP.py

@@ -6,7 +6,9 @@
 import numpy as np
 
 # Version of WMP nuclear data format
-WMP_VERSION = 'v1.0'
+WMP_VERSION_MAJOR = 1
+WMP_VERSION_MINOR = 1
+WMP_VERSION = (WMP_VERSION_MAJOR, WMP_VERSION_MINOR)
 
 # The value of the Boltzman constant in units of eV / K
 K_BOLTZMANN = 8.6173303e-5
@@ -401,14 +403,21 @@ def from_hdf5(cls, group_or_filename):
             group = group_or_filename
         else:
             h5file = h5py.File(group_or_filename, 'r')
-            try:
-                version = h5file['version'].value.decode()
-            except AttributeError:
-                version = h5file['version'].value[0].decode()
-            if version != WMP_VERSION:
-                raise ValueError('The given WMP data uses version '
-                    + version + ' whereas your installation of the OpenMC '
-                    'Python API expects version ' + WMP_VERSION)
+
+            # Make sure version matches
+            if 'version' in h5file.attrs:
+                major, minor = h5file.attrs['version']
+                if major != WMP_VERSION_MAJOR:
+                    raise IOError(
+                        'WMP data format uses version {}. {} whereas your '
+                        'installation of the OpenMC Python API expects version '
+                        '{}.x.'.format(major, minor, WMP_VERSION_MAJOR))
+            else:
+                raise IOError(
+                    'WMP data does not indicate a version. Your installation of '
+                    'the OpenMC Python API expects version {}.x data.'
+                    .format(WMP_VERSION_MAJOR))
+
             group = list(h5file.values())[0]
 
         name = group.name[1:]
@@ -577,8 +586,7 @@ def export_to_hdf5(self, path, mode='a', libver='earliest'):
         # Open file and write version.
         with h5py.File(path, mode, libver=libver) as f:
             f.attrs['filetype'] = np.string_('data_wmp')
-            f.create_dataset('version', (1, ), dtype='S10')
-            f['version'][:] = WMP_VERSION.encode('ASCII')
+            f.attrs['version'] = np.array(WMP_VERSION)
 
             g = f.create_group(self.name)
 

scripts/validation.py

@@ -72,19 +72,17 @@
   f = open(logfile, 'w');
 
   # write info
-  f.write("Energy range: {} {}".format(nuc_wmp.E_min, nuc_wmp.E_max))
-  f.write("\n")
-  f.write("Number of windows: {}".format(nuc_wmp.windows.shape[0]))
-  f.write("\n")
-  f.write("Fissionable: {}".format(nuc_wmp.fissionable))
-  f.write("\n")
+  f.write("WMP file: {}\n".format(wmp_library))
+  f.write("Nuclide: {}\n".format(nuc_name))
+  f.write("Energy range: [{}, {}] eV\n".format(nuc_wmp.E_min, nuc_wmp.E_max))
+  f.write("Number of windows: {}\n".format(nuc_wmp.windows.shape[0]))
+  f.write("Fissionable: {}\n".format(nuc_wmp.fissionable))
 
   # load ace data
   nuc_ace = openmc.data.IncidentNeutron.from_hdf5(ace_file)
   assert strTemp in nuc_ace.temperatures, "ace file does not contain T={}".format(strTemp)
 
-  f.write("Load ace file: {}".format(ace_file))
-  f.write("\n")
+  f.write("Load ace file: {}\n".format(ace_file))
 
   # energy grid for comparison
   max_e = nuc_wmp.E_max
@@ -93,10 +91,8 @@
   energy = np.logspace(np.log10(min_e), np.log10(max_e), N_points)
   energy[0] = min_e
   energy[-1] = max_e
-  f.write("Test energy range: {} {} eV".format(energy[0], energy[-1]))
-  f.write("\n")
-  f.write("Test temperature: {} K".format(temp))
-  f.write("\n")
+  f.write("Test energy range: [{}, {}] eV\n".format(energy[0], energy[-1]))
+  f.write("Test temperature: {} K\n".format(temp))
 
   # reactions for comparison
   mts = [1, 2, 27, 18]
@@ -131,16 +127,11 @@
     max_error_energy = energy[max_error_idx]
     max_error_wmpxs = rxn_wmp[max_error_idx]
     max_error_acexs = rxn_ace[max_error_idx]
-    f.write("{} Max abs error: ".format(rxn))
-    f.write("\n")
-    f.write("  energy: {}".format(max_error_energy))
-    f.write("\n")
-    f.write("  WMP xs: {}".format(max_error_wmpxs))
-    f.write("\n")
-    f.write("  ACE xs: {}".format(max_error_acexs))
-    f.write("\n")
-    f.write("  error : {}".format(max_error))
-    f.write("\n")
+    f.write("{} - max abs error:\n".format(rxn))
+    f.write("  energy: {}\n".format(max_error_energy))
+    f.write("  WMP xs: {}\n".format(max_error_wmpxs))
+    f.write("  ACE xs: {}\n".format(max_error_acexs))
+    f.write("  error : {}\n".format(max_error))
 
     # max rel. error
     relerr = abs(rxn_wmp/rxn_ace - 1)
@@ -152,16 +143,11 @@
     max_error_energy = energy[max_error_idx]
     max_error_wmpxs = rxn_wmp[max_error_idx]
     max_error_acexs = rxn_ace[max_error_idx]
-    f.write("{} Max rel error: ".format(rxn))
-    f.write("\n")
-    f.write("  energy: {}".format(max_error_energy))
-    f.write("\n")
-    f.write("  WMP xs: {}".format(max_error_wmpxs))
-    f.write("\n")
-    f.write("  ACE xs: {}".format(max_error_acexs))
-    f.write("\n")
-    f.write("  error : {:.2f}%".format(max_error*100))
-    f.write("\n")
+    f.write("{} - max rel error:\n".format(rxn))
+    f.write("  energy: {}\n".format(max_error_energy))
+    f.write("  WMP xs: {}\n".format(max_error_wmpxs))
+    f.write("  ACE xs: {}\n".format(max_error_acexs))
+    f.write("  error : {:.2f}%\n".format(max_error*100))
 
     # plot
     plt.clf()

wmp_format.md

@@ -1,59 +1,71 @@
 # Windowed Multipole Library Format
 
-**/version** (*char[]*)
+The current version of the statepoint file format is 1.1.
 
-  The format version of the file.  The current version is "v1.0"
++ **/**
 
-**/nuclide/**
+  - *Attributes* :
 
-- **broaden_poly** (*int[]*)
+    - **filetype** (*char[]*)
 
-    If 1, Doppler broaden curve fit for window with corresponding index.
-    If 0, do not.
+      String indicating the type of file.
 
-- **curvefit** (*double[][][]*)
+    - **version** (*int[2]*)
 
-    Curve fit coefficients. Indexed by (reaction type, coefficient index,
-    window index).
+      Major and minor version of the data.
 
-- **data** (*complex[][]*)
++ **/\<nuclide name\>/**
 
-    Complex poles and residues. Each pole has a corresponding set of
-    residues. For example, the i-th pole and corresponding residues
-    are stored as
+  - *Datasets* :
 
-   ![data](https://latex.codecogs.com/gif.latex?\text{data}[:,i]&space;=&space;[\text{pole}_i,&space;~\text{residue}_{i1},&space;~\text{residue}_{i2},&space;~\text{residue}_{i3}])
+    - **broaden_poly** (*int[]*)
 
-    The residues are in the order: scattering, absorption, fission. Complex
-    numbers are stored by forming a type with "r" and "i" identifiers,
-    similar to how [h5py] does it.
+        If 1, Doppler broaden curve fit for window with corresponding index.
+        If 0, do not.
 
-- **E_max** (*double*)
+    - **curvefit** (*double[][][]*)
 
-    Highest energy the windowed multipole part of the library is valid for.
+        Curve fit coefficients. Indexed by (reaction type, coefficient index,
+        window index).
 
-- **E_min** (*double*)
+    - **data** (*complex[][]*)
 
-    Lowest energy the windowed multipole part of the library is valid for.
+        Complex poles and residues. Each pole has a corresponding set of
+        residues. For example, the i-th pole and corresponding residues
+        are stored as
 
-- **spacing** (*double*)
+       ![data](https://latex.codecogs.com/gif.latex?\text{data}[:,i]&space;=&space;[\text{pole}_i,&space;~\text{residue}_{i1},&space;~\text{residue}_{i2},&space;~\text{residue}_{i3}])
 
-   ![spacing](https://latex.codecogs.com/gif.latex?\frac{\sqrt{E_{max}}-&space;\sqrt{E_{min}}}{n_w})
+        The residues are in the order: scattering, absorption, fission. Complex
+        numbers are stored by forming a type with "r" and "i" identifiers,
+        similar to how [h5py] does it.
 
-    Where ![data](https://latex.codecogs.com/gif.latex?E_{max}) is the
-    maximum energy the windows go up to.
-    ![data](https://latex.codecogs.com/gif.latex?E_{min}) is the minimum
-    energy and equivalent to ``E_min``, and ![data](https://latex.codecogs.com/gif.latex?n_w)
-    is the number of windows, given by ``windows``.
+    - **E_max** (*double*)
 
-- **sqrtAWR** (*double*)
+        Highest energy the windowed multipole part of the library is valid for.
 
-    Square root of the atomic weight ratio.
+    - **E_min** (*double*)
 
-- **windows** (*int[][]*)
+        Lowest energy the windowed multipole part of the library is valid for.
 
-    The poles to start from and end at for each window. windows[i, 0] and
-    windows[i, 1] are, respectively, the indexes (1-based) of the first and last
-    pole in window i.
+    - **spacing** (*double*)
+
+       ![spacing](https://latex.codecogs.com/gif.latex?\frac{\sqrt{E_{max}}-&space;\sqrt{E_{min}}}{n_w})
+
+        Where ![data](https://latex.codecogs.com/gif.latex?E_{max}) is the
+        maximum energy the windows go up to.
+        ![data](https://latex.codecogs.com/gif.latex?E_{min}) is the minimum
+        energy and equivalent to ``E_min``, and ![data](https://latex.codecogs.com/gif.latex?n_w)
+        is the number of windows, given by ``windows``.
+
+    - **sqrtAWR** (*double*)
+
+        Square root of the atomic weight ratio.
+
+    - **windows** (*int[][]*)
+
+        The poles to start from and end at for each window. windows[i, 0] and
+        windows[i, 1] are, respectively, the indexes (1-based) of the first and last
+        pole in window i.
 
 [h5py]: http://docs.h5py.org/en/latest/