import from dgcode ncrystaldev git: candidate for version 3.9.1

CHANGELOG

@@ -1,3 +1,8 @@
+v3.9.1 2024-08-16
+     * Add missing _hklobjects.py file which was left out by mistake. Thus
+       making the newly introduced info.hklObjects() function actually work.
+     * Fix debug compilation of MMC messages.
+
 v3.9.0 2024-08-12
      * This release brings both general improvements and new features, as well
        as a slew of maintenance updates and bug fixes. The first few items below

CMakeLists.txt

@@ -86,7 +86,7 @@ endif()
 
 cmake_policy( SET CMP0048 NEW )#Not sure if this is really needed
 
-project( NCrystal VERSION 3.9.0 ${_project_metadata} )
+project( NCrystal VERSION 3.9.1 ${_project_metadata} )
 
 unset( _project_metadata )
 

NCrystal/__init__.py

@@ -54,7 +54,7 @@
 
 #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__ = '3.9.0'
+__version__ = '3.9.1'
 __status__ = "Production"
 __author__ = "NCrystal developers (Thomas Kittelmann, Xiao Xiao Cai)"
 __copyright__ = "Copyright 2015-2024 %s"%__author__

NCrystal/_hklobjects.py

@@ -0,0 +1,135 @@
+"""
+
+Experimental feature for more object-oriented and less efficient access to hkl
+lists.
+
+See also https://github.com/mctools/ncrystal/issues/164.
+
+"""
+
+################################################################################
+##                                                                            ##
+##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
+##                                                                            ##
+##  Copyright 2015-2024 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.                                            ##
+##                                                                            ##
+################################################################################
+
+class HKLEntry:
+
+    """A group or family of HKL planes, all sharing the same value of d-spacing
+    and structure factor (fsquared). If .is_symequiv evaluates to True, these
+    exactly represent a group of symmetry-equivalent planes.
+    """
+    def __str__( self ):
+        hkl=self.hkl_label
+        return ( f'HKL( hkl_label=({hkl[0]},{hkl[1]},{hkl[2]}), '
+                 f'd={self.d:g}Aa, F2={self.fsquared:g}barn, '
+                 f'N={self.mult} )' )
+
+    def __init__(self,hh,kk,ll,mult,dsp,fsq,hklinfotype,issymeqv):
+        """For internal usage only, do not create therse objects manually."""
+        self.__h = hh
+        self.__k = kk
+        self.__l = ll
+        self.__mult = mult
+        self.__dsp = dsp
+        self.__fsq = fsq
+        self.__hklinfotype = hklinfotype
+        self.__issymeqv = issymeqv
+
+    @property
+    def hkl_type( self ):
+        """The type of HKL group represented by this entry. Returns
+        HKLInfoType.SymEqvGroup if this is a group of symmetry-equivalent
+        planes.
+        """
+        return self.__hklinfotype
+
+    @property
+    def is_symequiv(self):
+        """Returns True if .hkl_type equals HKLInfoType.SymEqvGroup."""
+        return self.__issymeqv
+
+    @property
+    def hkl_label( self ):
+        """Returns a hkl label for the entry, i.e. one of the hkl points in the
+        group as a tuple of three integers: (h,k,l)."""
+        return (self.__h[0],self.__k[0],self.__l[0])
+
+    @property
+    def h( self ):
+        """
+        An array of h values. Note that this has half the length of
+        .multiplicity, since we exclude entries that can be generated from each
+        other by a mere sign flip.
+        """
+        return self.__h
+
+    @property
+    def k( self ):
+        """
+        An array of k values. Note that this has half the length of
+        .multiplicity, since we exclude entries that can be generated from each
+        other by a mere sign flip.
+        """
+        return self.__k
+
+    @property
+    def l( self ): # noqa E743
+        """
+        An array of l values. Note that this has half the length of
+        .multiplicity, since we exclude entries that can be generated from each
+        other by a mere sign flip.
+        """
+        return self.__l
+
+    @property
+    def dspacing( self ):
+        """The d-spacing value in units of angstrom."""
+        return self.__dsp
+
+    @property
+    def d( self ):
+        """The d-spacing value in units of angstrom."""
+        return self.__dsp
+
+    @property
+    def fsquared( self ):
+        """The squared structure factor (F^2) in units of barn."""
+        return self.__fsq
+
+    @property
+    def f2( self ):
+        """The squared structure factor (F^2) in units of barn."""
+        return self.__fsq
+
+    @property
+    def multiplicity( self ):
+        """The number of hkl points in the group."""
+        return self.__mult
+
+    @property
+    def mult( self ):
+        """The number of hkl points in the group."""
+        return self.__mult
+
+def _iter_hklobjects( info ):
+    hklinfotype = info.hklInfoType()
+    issymeqv = info.hklIsSymEqvGroup()
+    for hh,kk,ll,mult,dsp,fsq in info.hklList(all_indices=True):
+        yield HKLEntry(hh,kk,ll,mult,dsp,fsq,
+                       hklinfotype,issymeqv)
+

VERSION

@@ -1 +1 @@
-3.9.0
+3.9.1

ncrystal_core/include/NCrystal/NCVersion.hh

@@ -39,9 +39,9 @@
 
 #define NCRYSTAL_VERSION_MAJOR 3
 #define NCRYSTAL_VERSION_MINOR 9
-#define NCRYSTAL_VERSION_PATCH 0
-#define NCRYSTAL_VERSION   3009000 /* (1000000*MAJOR+1000*MINOR+PATCH)   */
-#define NCRYSTAL_VERSION_STR "3.9.0"
+#define NCRYSTAL_VERSION_PATCH 1
+#define NCRYSTAL_VERSION   3009001 /* (1000000*MAJOR+1000*MINOR+PATCH)   */
+#define NCRYSTAL_VERSION_STR "3.9.1"
 
 #include "NCrystal/ncapi.h"
 #include <stdexcept>

ncrystal_core/include/NCrystal/internal/NCMMC_Defs.hh

@@ -53,9 +53,9 @@ namespace NCRYSTAL_NAMESPACE {
 #endif
 
 #ifndef NDEBUG
-#  define NCRYSTAL_DEBUGMMCMSG(msg) { ::NCRYSTAL_NAMESPACE::Msg::detail:: \
-      outputMsgOSS( std::ostringstream() << "MMC: " << msg, \
-                    ::NCRYSTAL_NAMESPACE::MsgType::Info); }
+#define NCRYSTAL_DEBUGMMCMSG(msg) ::NCRYSTAL_NAMESPACE::Msg::detail:: \
+  outputMsgMS( ::NCRYSTAL_NAMESPACE::Msg::detail::MsgStream() << "MMC:" << msg, \
+               ::NCRYSTAL_NAMESPACE::MsgType::Warning );
 #else
 #  define NCRYSTAL_DEBUGMMCMSG(msg) {}
 #endif

ncrystal_core/include/NCrystal/ncrystal.h

@@ -1201,9 +1201,9 @@ extern "C" {
 #endif
 #define NCRYSTAL_VERSION_MAJOR 3
 #define NCRYSTAL_VERSION_MINOR 9
-#define NCRYSTAL_VERSION_PATCH 0
-#define NCRYSTAL_VERSION   3009000 /* (1000000*MAJOR+1000*MINOR+PATCH)             */
-#define NCRYSTAL_VERSION_STR "3.9.0"
+#define NCRYSTAL_VERSION_PATCH 1
+#define NCRYSTAL_VERSION   3009001 /* (1000000*MAJOR+1000*MINOR+PATCH)             */
+#define NCRYSTAL_VERSION_STR "3.9.1"
   NCRYSTAL_API int ncrystal_version(void); /* returns NCRYSTAL_VERSION                  */
   NCRYSTAL_API const char * ncrystal_version_str(void); /* returns NCRYSTAL_VERSION_STR */