Process XS with only MF = 32 section

notebooks/notebook_proccess_xs_with_only_MF32.ipynb

@@ -0,0 +1,96 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import sandy"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd\n",
+    "import matplotlib.pyplot as plt"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "endf6 = sandy.get_endf6_file(\"jeff_33\", \"xs\", 170350)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Process total, elastic and capture cross section with only MF = 32 section:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "out = endf6.get_errorr(verbose=True, mt_rlm=[1, 2, 102])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "xs = out.get_xs()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "fig, ax = plt.subplots(figsize=(7, 3.5), dpi=100)\n",
+    "xs.data.index = xs.data.index.right\n",
+    "xs.data.plot(logx=True, logy=True, alpha=0.8, linewidth=0.9, ax=ax)\n",
+    "ax.set_ylabel(\"cross section / b\")\n",
+    "ax.set_xlabel(\"energy / eV\")\n",
+    "fig.tight_layout()"
+   ]
+  }
+ ],
+ "metadata": {
+  "interpreter": {
+   "hash": "d167b81dab4cfdd7e83bd7f0413ce20e956b35802f4873808516fc813094dcfb"
+  },
+  "kernelspec": {
+   "display_name": "Python 3.7.10 ('sandy-devel')",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.7.10"
+  },
+  "orig_nbformat": 4
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

sandy/core/endf6.py

@@ -1673,6 +1673,11 @@ def get_errorr(self,
         **kwargs : `dict`
             keyword argument to pass to `sandy.njoy.process`.
 
+        Parameters to insert dummy MF=33 file
+        -------------------------------------
+        mt_rlm: `int` or `list`
+            mt number to be reconstructed with RML methods.
+
         Parameters for RECONR
         ---------------------
         err : `float`, optional
@@ -1707,7 +1712,7 @@ def get_errorr(self,
             processing for resonance parameter covariances
             (default is 1, 1% sensitivity method)
         mt: `int` or iterable of `int`, optional
-            list of MT reactions to be processed
+            list of xs MT reactions to be processed
 
             .. note:: this list will be used for all covariance types, i.e.,
                       MF31, MF33, MF34, MF35.
@@ -1868,7 +1873,13 @@ def get_errorr(self,
         12 /
         1.00000e-05 3.00000e-02 5.80000e-02 1.40000e-01 2.80000e-01 3.50000e-01 6.25000e-01 4.00000e+00 4.80520e+01 5.53000e+03 8.21000e+05 2.23100e+06 1.00000e+07 /
         3/
+        3 452 'nu' /
+        3 455 'nu' /
+        3 456 'nu' /
         3 251 'mubar' /
+        3 252 'xi' /
+        3 253 'gamma' /
+        3 259 '1_v' /
         5/
         5 18 'chi' /
         0/
@@ -2046,7 +2057,7 @@ def get_errorr(self,
         kwds_njoy.update(cov_info)
 
         # Mandatory groupr module activation
-        groupr_ = True if (kwds_njoy["nubar"] or kwds_njoy["chi"] or "ek_groupr" in kwds_njoy or "spectrum_groupr" in kwds_njoy) else groupr
+        groupr_ = True if (kwds_njoy["nubar"] or kwds_njoy["chi"] or "ek_groupr" in kwds_njoy or "spectrum_groupr" in kwds_njoy or kwds_njoy['urr']) else groupr
 
         with TemporaryDirectory() as td:
             endf6file = os.path.join(td, "endf6_file")
@@ -2116,7 +2127,7 @@ def get_gendf(self,
         mubar : `bool`, optional
             Proccess multigroup mubar (default is `False`)
         mt: `int` or iterable of `int`, optional
-            run groupr only for the selected MT numbers
+            run groupr for xs for the selected MT numbers
         nubar : `bool`, optional
             Proccess multigroup nubar (default is `False`)
         nuclide_production : `bool`, optional
@@ -2314,7 +2325,54 @@ def get_gendf(self,
         12 /
         1.00000e-05 3.00000e-02 5.80000e-02 1.40000e-01 2.80000e-01 3.50000e-01 6.25000e-01 4.00000e+00 4.80520e+01 5.53000e+03 8.21000e+05 2.23100e+06 1.00000e+07 /
         3/
+        3 452 'nu' /
+        3 455 'nu' /
+        3 456 'nu' /
         3 251 'mubar' /
+        3 252 'xi' /
+        3 253 'gamma' /
+        3 259 '1_v' /
+        5/
+        5 18 'chi' /
+        0/
+        0/
+        moder
+        -24 32 /
+        stop
+
+        U-238 for selected mt:
+        >>> out = endf6.get_gendf(mt=[18, 102], ek_groupr=sandy.energy_grids.CASMO12, verbose=True, err=1, nubar=True, mubar=True, chi=True)
+        moder
+        20 -21 /
+        reconr
+        -21 -22 /
+        'sandy runs njoy'/
+        9237 0 0 /
+        1 0. /
+        0/
+        broadr
+        -21 -22 -23 /
+        9237 1 0 0 0. /
+        1 /
+        293.6 /
+        0 /
+        groupr
+        -21 -23 0 -24 /
+        9237 1 0 2 0 1 1 0 /
+        'sandy runs groupr' /
+        293.6/
+        10000000000.0/
+        12 /
+        1.00000e-05 3.00000e-02 5.80000e-02 1.40000e-01 2.80000e-01 3.50000e-01 6.25000e-01 4.00000e+00 4.80520e+01 5.53000e+03 8.21000e+05 2.23100e+06 1.00000e+07 /
+        3 18 /
+        3 102 /
+        3 452 'nu' /
+        3 455 'nu' /
+        3 456 'nu' /
+        3 251 'mubar' /
+        3 252 'xi' /
+        3 253 'gamma' /
+        3 259 '1_v' /
         5/
         5 18 'chi' /
         0/
@@ -2382,10 +2440,11 @@ def get_gendf(self,
         kwds_njoy["acer"] = False
         kwds_njoy["keep_pendf"] = False
 
-        kwds_njoy["nubar"] = nubar
-        kwds_njoy["xs"] = xs
-        kwds_njoy["chi"] = chi
-        kwds_njoy["mubar"] = mubar
+        cov_info = self.covariance_info(nubar=nubar, xs=xs,
+                                        mubar=mubar, chi=chi)
+        if not np.any(list(cov_info.values())):
+            return  # no covariance found or wanted
+        kwds_njoy.update(cov_info)
 
         with TemporaryDirectory() as td:
             endf6file = os.path.join(td, "endf6_file")
@@ -2438,32 +2497,33 @@ def covariance_info(self, nubar=True, xs=True, mubar=True, chi=True):
         Check file contatining MF31, MF33, MF34 and MF35
         >>> endf6 = sandy.get_endf6_file('jeff_33', 'xs', 922380)
         >>> endf6.covariance_info()
-        {'nubar': True, 'xs': True, 'mubar': True, 'chi': True}
+        {'nubar': True, 'xs': True, 'mubar': True, 'chi': True, 'urr': False}
 
         Set all values to `False`
         >>> endf6.covariance_info(xs=False, mubar=False, chi=False, nubar=False)
-        {'nubar': False, 'xs': False, 'mubar': False, 'chi': False}
+        {'nubar': False, 'xs': False, 'mubar': False, 'chi': False, 'urr': False}
 
         2nd example without MF34
         >>> endf6 = sandy.get_endf6_file('jeff_33', 'xs', 922350)
         >>> endf6.covariance_info()
-        {'nubar': True, 'xs': True, 'mubar': False, 'chi': True}
+        {'nubar': True, 'xs': True, 'mubar': False, 'chi': True, 'urr': False}
 
         If MF34 is not found, setting `mubar=True` won't change anything'
         >>> endf6 = sandy.get_endf6_file('jeff_33', 'xs', 922350)
         >>> endf6.covariance_info(mubar=True)
-        {'nubar': True, 'xs': True, 'mubar': False, 'chi': True}
+        {'nubar': True, 'xs': True, 'mubar': False, 'chi': True, 'urr': False}
 
         All infos are `False` if no covariance is found
         >>> endf6 = sandy.get_endf6_file('jeff_33', 'xs', 10030)
         >>> endf6.covariance_info()
-        {'nubar': False, 'xs': False, 'mubar': False, 'chi': False}
+        {'nubar': False, 'xs': False, 'mubar': False, 'chi': False, 'urr': False}
         """
-        supported_mf = [31, 33, 34, 35]
+        supported_mf = [31, 32, 33, 34, 35]
         endf6_cov_mf = self.to_series().index.get_level_values("MF")\
                            .intersection(supported_mf)
 
         run_nubar = True if 31 in endf6_cov_mf else False
+        run_urr = True if 32 in endf6_cov_mf else False
         run_xs = True if 33 in endf6_cov_mf else False
         run_mubar = True if 34 in endf6_cov_mf else False
         run_chi = True if 35 in endf6_cov_mf else False
@@ -2473,5 +2533,6 @@ def covariance_info(self, nubar=True, xs=True, mubar=True, chi=True):
             'xs': run_xs if xs else False,
             'mubar': run_mubar if mubar else False,
             'chi': run_chi if chi else False,
+            'urr': run_urr if not run_xs else False,
             }
         return cov_info