documenting more

include/cif++/atom_type.hpp

@@ -314,7 +314,7 @@ class atom_type_traits
 	///
 	///
 	/// The coefficients from Waasmaier & Kirfel (1995), Acta Cryst. A51, 416-431.
 	/// The coefficients from Waasmaier & Kirfel (1995), Acta Cryst. A51, 416-431.
 	///
 	///
-	/// @param charge The charge for which the structure values should be returned, use @ref kWSKFVal to return the Cval and Siva values
+	/// @param charge The charge for which the structure values should be returned, use @ref cif::atom_type_traits::kWSKFVal to return the Cval and Siva values
 	/// @return The scattering factors as a @ref SFData struct
 	/// @return The scattering factors as a @ref SFData struct
 	const SFData &wksf(int charge = 0) const;
 	const SFData &wksf(int charge = 0) const;
 
 

include/cif++/category.hpp

@@ -129,7 +129,7 @@ class category
 	// --------------------------------------------------------------------
 	// --------------------------------------------------------------------
 
 
 	const std::string &name() const { return m_name; } ///< Returns the name of the category
 	const std::string &name() const { return m_name; } ///< Returns the name of the category
-	iset key_fields() const; ///< Returns the @ref iset of key field names. Retrieved from the @ref category_validator for this category
+	iset key_fields() const; ///< Returns the @ref cif::iset of key field names. Retrieved from the @ref category_validator for this category
 	std::set<uint16_t> key_field_indices() const; ///< Returns a set of indices for the key fields.
 	std::set<uint16_t> key_field_indices() const; ///< Returns a set of indices for the key fields.
 
 
 	/// @brief Set the validator for this category to @a v
 	/// @brief Set the validator for this category to @a v
@@ -364,7 +364,7 @@ class category
 	///
 	///
 	/// @param cond The condition for the query
 	/// @param cond The condition for the query
 	/// @return A special iterator that loops over all elements that match. The iterator can be dereferenced
 	/// @return A special iterator that loops over all elements that match. The iterator can be dereferenced
-	/// to a @ref const row_handle
+	/// to a const @ref row_handle
 
 
 	conditional_iterator_proxy<const category> find(condition &&cond) const
 	conditional_iterator_proxy<const category> find(condition &&cond) const
 	{
 	{
@@ -377,7 +377,7 @@ class category
 	/// @param pos Where to start searching
 	/// @param pos Where to start searching
 	/// @param cond The condition for the query
 	/// @param cond The condition for the query
 	/// @return A special iterator that loops over all elements that match. The iterator can be dereferenced
 	/// @return A special iterator that loops over all elements that match. The iterator can be dereferenced
-	/// to a @ref const row_handle
+	/// to a const @ref row_handle
 
 
 	conditional_iterator_proxy<const category> find(const_iterator pos, condition &&cond) const
 	conditional_iterator_proxy<const category> find(const_iterator pos, condition &&cond) const
 	{
 	{

include/cif++/compound.hpp

@@ -29,10 +29,16 @@
 /// \file compound.hpp cif++/compound.hpp
 /// \file compound.hpp cif++/compound.hpp
 /// This file contains the definition for the class compound, encapsulating
 /// This file contains the definition for the class compound, encapsulating
 /// the information found for compounds in the CCD.
 /// the information found for compounds in the CCD.
+///
+/// The data is loaded by default from a file called `components.cif`. This file
+/// is located using @ref cif::load_resource which searches the default directories
+/// See documentation on @ref cif::load_resource for more information
 
 
 #include "cif++/atom_type.hpp"
 #include "cif++/atom_type.hpp"
+#include "cif++/datablock.hpp"
 #include "cif++/exports.hpp"
 #include "cif++/exports.hpp"
 #include "cif++/point.hpp"
 #include "cif++/point.hpp"
+#include "cif++/utilities.hpp"
 
 
 #include <map>
 #include <map>
 #include <set>
 #include <set>
@@ -51,17 +57,20 @@ class compound_factory_impl;
 /// \brief The bond type as defined in the CCD, possible values taken from the mmcif_pdbx file
 /// \brief The bond type as defined in the CCD, possible values taken from the mmcif_pdbx file
 enum class bond_type
 enum class bond_type
 {
 {
-	sing, // 'single bond'
-	doub, // 'double bond'
-	trip, // 'triple bond'
-	quad, // 'quadruple bond'
-	arom, // 'aromatic bond'
-	poly, // 'polymeric bond'
-	delo, // 'delocalized double bond'
-	pi,   // 'pi bond'
+	sing, ///< single bond
+	doub, ///< double bond
+	trip, ///< triple bond
+	quad, ///< quadruple bond
+	arom, ///< aromatic bond
+	poly, ///< polymeric bond
+	delo, ///< delocalized double bond
+	pi,   ///< pi bond
 };
 };
 
 
+/// @brief return the string representation of @ref bond_type @a bondType
 std::string to_string(bond_type bondType);
 std::string to_string(bond_type bondType);
+
+/// @brief return the @ref bond_type for the string representation @a bondType
 bond_type from_string(const std::string &bondType);
 bond_type from_string(const std::string &bondType);
 
 
 /// --------------------------------------------------------------------
 /// --------------------------------------------------------------------

include/cif++/point.hpp

@@ -225,7 +225,7 @@ class quaternion_type
 		return *this;
 		return *this;
 	}
 	}
 
 
-	constexpr friend quaternion_type operator*(const quaternion_type &a, const quaternion_type &b)
+	friend constexpr quaternion_type operator*(const quaternion_type &a, const quaternion_type &b)
 	{
 	{
 		auto result = a;
 		auto result = a;
 		result *= b;
 		result *= b;
@@ -278,7 +278,7 @@ class quaternion_type
 		return *this;
 		return *this;
 	}
 	}
 
 
-	constexpr friend quaternion_type normalize(quaternion_type q)
+	friend constexpr quaternion_type normalize(quaternion_type q)
 	{
 	{
 		std::valarray<value_type> t(4);
 		std::valarray<value_type> t(4);
 
 
@@ -299,7 +299,7 @@ class quaternion_type
 		return q;
 		return q;
 	}
 	}
 
 
-	constexpr friend quaternion_type conj(quaternion_type q)
+	friend constexpr quaternion_type conj(quaternion_type q)
 	{
 	{
 		return quaternion_type{ +q.a, -q.b, -q.c, -q.d };
 		return quaternion_type{ +q.a, -q.b, -q.c, -q.d };
 	}
 	}