documenting more

.gitignore

@@ -8,5 +8,6 @@ msvc/
 src/revision.hpp
 src/revision.hpp
 test/test-create_sugar_?.cif
 test/test-create_sugar_?.cif
 Testing/
 Testing/
+include/cif++/exports.hpp
 docs/api
 docs/api
-
+docs/conf.py
\ No newline at end of file

docs/conf.py

-project = 'libmcfp'
-copyright = '2023, Maarten L. Hekkelman'
-author = 'Maarten L. Hekkelman'
-release = '5.1.3'
-
-# -- General configuration ---------------------------------------------------
-
-extensions = [
-    "breathe",
-    "exhale",
-    "myst_parser"
-]
-
-breathe_projects = {
-	"libcifpp": "../build/docs/xml"
-}
-
-myst_enable_extensions = [ "colon_fence" ]
-breathe_default_project = "libcifpp"
-
-# Setup the exhale extension
-exhale_args = {
-    # These arguments are required
-    "containmentFolder":     "./api",
-    "rootFileName":          "library_root.rst",
-    "doxygenStripFromPath":  "../include/",
-    # Heavily encouraged optional argument (see docs)
-    "rootFileTitle":         "API Reference",
-    # Suggested optional arguments
-    # "createTreeView":        True,
-    # TIP: if using the sphinx-bootstrap-theme, you need
-    # "treeViewIsBootstrap": True,
-    "exhaleExecutesDoxygen": False,
-    "contentsDirectives" : False,
-    
-    "verboseBuild": False
-}
-
-# Tell sphinx what the primary language being documented is.
-primary_domain = 'cpp'
-
-# Tell sphinx what the pygments highlight language should be.
-highlight_language = 'cpp'
-
-templates_path = ['_templates']
-exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store']
-
-# -- Options for HTML output -------------------------------------------------
-
-# The theme to use for HTML and HTML Help pages.  See the documentation for
-# a list of builtin themes.
-#
-html_theme = 'sphinx_rtd_theme'
-
-# Add any paths that contain custom static files (such as style sheets) here,
-# relative to this directory. They are copied after the builtin static files,
-# so a file named "default.css" will overwrite the builtin "default.css".
-html_static_path = ['_static']
-
-html_theme_options = {
-}
-
-cpp_index_common_prefix = [
-	'cif::'
-]
-

docs/conf.py.in

-project = 'libmcfp'
+project = '@PROJECT_NAME@'
 copyright = '2023, Maarten L. Hekkelman'
 copyright = '2023, Maarten L. Hekkelman'
 author = 'Maarten L. Hekkelman'
 author = 'Maarten L. Hekkelman'
 release = '@PROJECT_VERSION@'
 release = '@PROJECT_VERSION@'

src/atom_type.cpp

@@ -34,8 +34,6 @@ namespace cif
 namespace data
 namespace data
 {
 {
 
 
-const float kNA = std::nanf("1");
-
 const atom_type_info kKnownAtoms[] =
 const atom_type_info kKnownAtoms[] =
 {
 {
 	{ Nn,	"Unknown",			"Nn",	0,			false, {	kNA,	kNA,	kNA,	kNA,	kNA,	kNA,	kNA } },  //	0	Nn	 Unknown        
 	{ Nn,	"Unknown",			"Nn",	0,			false, {	kNA,	kNA,	kNA,	kNA,	kNA,	kNA,	kNA } },  //	0	Nn	 Unknown        
@@ -1145,7 +1143,7 @@ auto atom_type_traits::elsf() const -> const SFData&
 
 
 float atom_type_traits::crystal_ionic_radius(int charge) const
 float atom_type_traits::crystal_ionic_radius(int charge) const
 {
 {
-	float result = data::kNA;
+	float result = kNA;
 
 
 	if (charge >= -3 and charge <= 8)
 	if (charge >= -3 and charge <= 8)
 	{
 	{
@@ -1164,7 +1162,7 @@ float atom_type_traits::crystal_ionic_radius(int charge) const
 
 
 float atom_type_traits::effective_ionic_radius(int charge) const
 float atom_type_traits::effective_ionic_radius(int charge) const
 {
 {
-	float result = data::kNA;
+	float result = kNA;
 
 
 	if (charge >= -3 and charge <= 8)
 	if (charge >= -3 and charge <= 8)
 	{
 	{