ncrystal-python 4.2.8__tar.gz → 4.2.12__tar.gz

{ncrystal_python-4.2.8/src/ncrystal_python.egg-info → ncrystal_python-4.2.12}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ncrystal-python
-Version: 4.2.8
+Version: 4.2.12
 Summary: Library for thermal neutron transport in crystals and other materials.
 Author: NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)
 License: 

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/pyproject.toml

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/__init__.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##
@@ -55,7 +55,7 @@ For detailed usage conditions and licensing of this open source project, see:
 
 #NB: Synchronize meta-data below with fields in setup.py+template_setup.py.in meta data:
 __license__ = "Apache 2.0, http://www.apache.org/licenses/LICENSE-2.0"
-__version__ = '4.2.8'
+__version__ = '4.2.12'
 __status__ = "Production"
 __author__ = "NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)"
 __copyright__ = "Copyright 2015-2024 %s"%__author__

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/__main__.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_chooks.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_cif2ncmat.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_endf2ncmat.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_hfg2ncmat.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_mcstasunion.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_ncmat2cpp.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_ncmat2endf.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_ncmat2hkl.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_nctool.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_vdos2ncmat.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cli_verifyatompos.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cliimpl.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_cliwrap_config.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_common.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_coreimpl.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_hfgdata.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

ncrystal_python-4.2.12/src/NCrystal/_hist.py

@@ -0,0 +1,297 @@
+
+################################################################################
+##                                                                            ##
+##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
+##                                                                            ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
+##                                                                            ##
+##  Licensed under the Apache License, Version 2.0 (the "License");           ##
+##  you may not use this file except in compliance with the License.          ##
+##  You may obtain a copy of the License at                                   ##
+##                                                                            ##
+##      http://www.apache.org/licenses/LICENSE-2.0                            ##
+##                                                                            ##
+##  Unless required by applicable law or agreed to in writing, software       ##
+##  distributed under the License is distributed on an "AS IS" BASIS,         ##
+##  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.  ##
+##  See the License for the specific language governing permissions and       ##
+##  limitations under the License.                                            ##
+##                                                                            ##
+################################################################################
+
+# In this internal file we provide a histogram class which can be used to load
+# the JSON data representing the (likewise internal) histograms from
+# "NCrystal/internal/utils/NCHists.hh".
+
+__all__ = ['Hist1D']
+
+from ._numpy import _np, _ensure_numpy, _np_linspace
+
+class Hist1D:
+
+    def __init__( self, data ):
+        if data=='_no_init_':
+            return
+        _ensure_numpy()
+        self.__stats = data.get('stats')
+        self.__title = data['title']
+        hb = data['bindata']
+        self.__xmin = hb['xmin']
+        self.__xmax = hb['xmax']
+        self.__nbins = hb['nbins']
+        self.__y = _np.asarray(hb['content'],dtype=float)
+        esq = hb.get('errorsq')
+        self.__yerrsq = ( _np.asarray(esq,dtype=float)
+                          if esq is not None
+                          else None )
+        self.__yerr = None
+        assert self.__nbins == len(self.__y)
+        assert self.__yerrsq is None or self.__nbins == len(self.__yerrsq)
+
+    def clone( self, rebin_factor = 1 ):
+        c = Hist1D('_no_init_')
+        c.__stats = self.__stats
+        c.__title = self.__title
+        c.__xmin = self.__xmin
+        c.__xmax = self.__xmax
+        c.__nbins = self.__nbins
+        c.__y = self.__y.copy()
+        c.__yerrsq = self.__yerrsq.copy() if self.__yerrsq is not None else None
+        c.__yerr = self.__yerr.copy() if self.__yerr is not None else None
+        if rebin_factor > 1:
+            c.rebin( rebin_factor )
+        return c
+
+    def integrate( self, xlow, xhigh, tolerance = 1e-5 ):
+        """
+        Returns integrated contents of the histogram over the area
+        [xlow,xhigh] along with the error of that value in a tuple
+        (content,error).
+
+        This is done translating xlow and xhigh to exact bin edges and then
+        calling integrate_bins. If that is not possible within the
+        tolerance, an exception is raised.
+
+        """
+        if not ( xhigh >= xlow ):
+            from .exceptions import NCBadInput
+            raise NCBadInput('Invalid integration range requested.')
+
+        bw = self.binwidth
+        def _findedge(x):
+            if x <= self.__xmin:
+                return 0
+            if x >= self.__xmax:
+                return self.nbins
+            r = ( x - self.__xmin ) / bw
+            ir = int(r+0.5)
+            if abs(r-ir) > tolerance:
+                from .exceptions import NCBadInput
+                raise NCBadInput(f'Value {x} does not correspond exactly'
+                                 ' to a bin edge within the tolerance.')
+            return ir
+        e_low = _findedge(xlow)
+        e_high = _findedge(xhigh)
+        if e_low == e_high:
+            return ( 0.0, 0.0 )
+        assert e_low >= 0
+        assert e_low < e_high < self.nbins
+        return self.integrate_bins( e_low, e_high - 1 )
+
+    def integrate_bins( self, bin_low = None, bin_up = None ):
+        """
+        Returns integrated contents of the bins [bin_low,bin_up[ along with
+        the error of that value in a tuple (content,error).
+
+        If bin_low is None the integration will start at the first bin and
+        include the underflow bin.
+
+        If bin_up is None the integration will end at the last bin and
+        include the overflow bin.
+        """
+
+        add_overflow, add_underflow = False, False
+        if bin_low is None:
+            add_underflow = True
+            bin_low = 0
+            underflow_c = self.stats.get('underflow')
+            underflow_e2 = self.stats.get('underflow_errorsq')
+            if bool(underflow_c is None) != bool(underflow_e2 is None):
+                from .exceptions import NCBadInput
+                raise NCBadInput('Inconsistent underflow info')
+            if underflow_c is None:
+                add_underflow = False
+
+        if bin_up is None:
+            add_overflow = True
+            bin_up = self.__nbins
+            overflow_c = self.stats.get('overflow')
+            overflow_e2 = self.stats.get('overflow_errorsq')
+            if bool(overflow_c is None) != bool(overflow_e2 is None):
+                from .exceptions import NCBadInput
+                raise NCBadInput('Inconsistent overflow info')
+            if overflow_c is None:
+                add_overflow = False
+
+        bin_low, bin_up = int(bin_low), int(bin_up)
+        if bin_up < bin_low or bin_low<0 or bin_up > self.__nbins:
+            from .exceptions import NCBadInput
+            raise NCBadInput('Invalid bin range requested')
+        content_integral = self.__y[bin_low:bin_up].sum()
+        if add_underflow:
+            content_integral += underflow_c
+        if add_overflow:
+            content_integral += overflow_c
+        if self.__yerrsq is None:
+            #unweighted, just base erros on contents:
+            return ( content_integral, _np.sqrt(content_integral) )
+        errorsq_integral = self.__yerrsq[bin_low:bin_up].sum()
+        if add_underflow:
+            errorsq_integral += underflow_e2
+        if add_overflow:
+            errorsq_integral += overflow_e2
+        return ( content_integral, _np.sqrt(errorsq_integral) )
+
+    def add_contents( self, other_hist ):
+        o = other_hist
+        assert self.__xmin == o.__xmin
+        assert self.__xmax == o.__xmax
+        assert self.__nbins == o.__nbins
+        self.__stats = {}
+        self.__title = '<edited>'
+        self.__y += o.__y
+        self.__yerr = None
+        if self.__yerrsq is None:
+            if o.__yerrsq is None:
+                pass#done
+            else:
+                self.__yerrsq = self.__y + o.__yerrsq
+        else:
+            if o.__yerrsq is None:
+                self.__yerrsq += o.__y
+            else:
+                self.__yerrsq += o.__yerrsq
+
+    def rebin( self, rebin_factor ):
+        assert self.__nbins % rebin_factor == 0
+        def _dorebin(x):
+            return _np.sum( x.reshape( len(x)//rebin_factor, rebin_factor ),
+                                       axis=1)
+        self.__y = _dorebin(self.__y)
+        self.__yerr = None
+        if self.__yerrsq is not None:
+            self.__yerrsq = _dorebin(self.__yerrsq)
+        self.__nbins = self.__nbins // rebin_factor
+        assert self.__yerrsq is None or len(self.__yerrsq)==len(self.__y)
+        assert self.__nbins==len(self.__y)
+
+    @property
+    def stats( self ):
+        return self.__stats or {}
+
+    @property
+    def errors( self ):
+        if self.__yerr is None:
+            self.__yerr = _np.sqrt( self.errors_squared )
+        return self.__yerr
+
+    @property
+    def errors_squared( self ):
+        return ( self.__yerrsq
+                 if self.__yerrsq is not None
+                 else self.__y )
+
+    @property
+    def content( self ):
+        return self.__y
+
+    @property
+    def title( self ):
+        return self.__title
+
+    @property
+    def xmin( self ):
+        return self.__xmin
+
+    @property
+    def xmax( self ):
+        return self.__xmax
+
+    @property
+    def binwidth( self ):
+        return (self.__xmax-self.__xmin)/self.__nbins
+
+    @property
+    def nbins( self ):
+        return self.__nbins
+
+    @property
+    def bincenters( self ):
+        halfbw = 0.5*self.binwidth
+        return _np_linspace(self.__xmin+halfbw,
+                            self.__xmax-halfbw,
+                            self.__nbins)
+
+    @property
+    def binedges( self ):
+        return _np_linspace(self.__xmin,
+                            self.__xmax,
+                            self.__nbins+1)
+
+
+    def _hist_curve( self, error_offset = 0.0 ):
+        be = self.binedges
+        y = self.content
+        if error_offset:
+            y += self.errors * error_offset
+        cx = _np.empty(self.__nbins*2)
+        cy = _np.empty(self.__nbins*2)
+        i = 0
+        for ibin in range(self.__nbins):
+            cx[i] = be[ibin]
+            cy[i] = y[ibin]
+            i+=1
+            cx[i] = be[ibin+1]
+            cy[i] = y[ibin]
+            i+=1
+        return cx,cy
+
+    def errorbar_args( self, style = True, **kwargs ):
+        d = {'x':self.bincenters,
+             'y':self.content,'xerr':0.5*self.binwidth,
+             'yerr':self.errors }
+        if style:
+            d.update({'fmt':'.',#dont connect with line
+                      'mec':'black','mfc':'black',
+                      #'ms':4,'mew':1,
+                      'ecolor':'black','elinewidth':1.0 })
+        d.update(kwargs)
+        return d
+
+    def bar_args( self, style = True, **kwargs ):
+        d = {'x' : self.binedges[:-1],
+             'height': self.content,
+             'width': self.binwidth,
+             'align':'edge'
+             }
+        d.update(kwargs)
+        return d
+
+    def plot_hist( self, plt=None, axis=None, style=True, label=None,
+                   show_errors=True, do_show = True, set_xlim = True ):
+        if not plt and not axis:
+            from .plot import _import_matplotlib_plt
+            plt = _import_matplotlib_plt()
+        if not axis:
+            axis = plt.gca()
+        axis.bar(**self.bar_args(label=label))
+        if show_errors:
+            ( error_markers,
+              ecaplines,
+              ebarlinecols ) = axis.errorbar(**self.errorbar_args())
+
+        xmin,xmax,binwidth = self.xmin, self.xmax, self.binwidth
+        if set_xlim:
+            axis.set_xlim(xmin-1e-6*binwidth,xmax+1e-6*binwidth)
+        if do_show and plt:
+            plt.show()

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_hklobjects.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_locatelib.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##

{ncrystal_python-4.2.8 → ncrystal_python-4.2.12}/src/NCrystal/_miscimpl.py

@@ -3,7 +3,7 @@
 ##                                                                            ##
 ##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
 ##                                                                            ##
-##  Copyright 2015-2025 NCrystal developers                                   ##
+##  Copyright 2015-2026 NCrystal developers                                   ##
 ##                                                                            ##
 ##  Licensed under the Apache License, Version 2.0 (the "License");           ##
 ##  you may not use this file except in compliance with the License.          ##