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sc::AtomInfo(3) 		      MPQC			 sc::AtomInfo(3)

NAME
     sc::AtomInfo - The AtomInfo class provides information about atoms.

SYNOPSIS
     #include <atominfo.h>

     Inherits sc::SavableState.

   Public Member Functions
     AtomInfo (const Ref< KeyVal > &)
	 The  AtomInfo	KeyVal constructor is used to generate a AtomInfo object
	 from the input.
     AtomInfo (StateIn &)
     void save_data_state (StateOut &s)
	 Save the base classes (with save_data_state) and  the	members  in  the
	 same order that the StateIn CTOR initializes them.
     double vdw_radius (int Z) const
	 These return various measures of the atom's radius.
     double bragg_radius (int Z) const
     double atomic_radius (int Z) const
     double maxprob_radius (int Z) const
     double ip (int Z) const
	 Returns the atomization potential for atomic number Z.
     double vdw_radius_scale () const
	 Return the scale factor for the VdW radii.
     double bragg_radius_scale () const
	 Return the scale factor for the Bragg radii.
     double atomic_radius_scale () const
	 Return the scale factor for the atomic radii.
     double maxprob_radius_scale () const
	 Return the scale factor for the maximum probability radii.
     double rgb (int Z, int color) const
	 These	return information about the color of the atom for visualization
	 programs.
     double red (int Z) const
     double green (int Z) const
     double blue (int Z) const
     double mass (int Z) const
	 This returns the mass of the most abundant isotope.
     std::string name (int Z)
	 This returns the full name of the element.
     std::string symbol (int Z)
	 This returns the symbol for the element.
     int string_to_Z (const std::string &, int allow_exceptions=1)
	 This converts a name or symbol to the atomic number.

     Public Member Functions inherited from sc::SavableState
     SavableState & operator= (const SavableState &)
     void save_state (StateOut &)
	 Save the state of the object as specified by the StateOut object.
     void save_object_state (StateOut &)
	 This can be used for saving state when the exact type of the object  is
	 known for both the save and the restore.
     virtual void save_vbase_state (StateOut &)
	 Save the virtual bases for the object.
     virtual void save_data_state (StateOut &)
	 Save  the  base  classes  (with save_data_state) and the members in the
	 same order that the StateIn CTOR initializes them.

     Public Member Functions inherited from sc::DescribedClass
     DescribedClass (const DescribedClass &)
     DescribedClass & operator= (const DescribedClass &)
     ClassDesc * class_desc () const  throw ()
	 This returns the unique pointer to the ClassDesc corresponding  to  the
	 given type_info object.
     const char * class_name () const
	 Return the name of the object's exact type.
     int class_version () const
	 Return the version of the class.
     virtual void print (std::ostream &=ExEnv::out0()) const
	 Print the object.

     Public Member Functions inherited from sc::RefCount
     int lock_ptr () const
	 Lock this object.
     int unlock_ptr () const
	 Unlock this object.
     void use_locks (bool inVal)
	 start and stop using locks on this object
     refcount_t nreference () const
	 Return the reference count.
     refcount_t reference ()
	 Increment the reference count and return the new count.
     refcount_t dereference ()
	 Decrement the reference count and return the new count.
     int managed () const
     void unmanage ()
	 Turn off the reference counting mechanism for this object.
     int managed () const
	 Return 1 if the object is managed. Otherwise return 0.

     Public Member Functions inherited from sc::Identity
     Identifier identifier ()
	 Return the Identifier for this argument.

   Additional Inherited Members
     Static Public Member Functions inherited from sc::SavableState
     static void save_state (SavableState *s, StateOut &)
     static SavableState * restore_state (StateIn &si)
	 Restores objects saved with save_state.
     static SavableState * key_restore_state (StateIn &si, const char *keyword)
	 Like  restore_state,  but  keyword  is  used  to  override values while
	 restoring.
     static SavableState * dir_restore_state (StateIn &si, const  char	*object-
	 name, const char *keyword=0)

     Protected Member Functions inherited from sc::SavableState
     SavableState (const SavableState &)
     SavableState (StateIn &)
	 Each  derived	class  StateIn CTOR handles the restore corresponding to
	 calling save_object_state, save_vbase_state, and save_data_state listed
	 above.

     Protected Member Functions inherited from sc::RefCount
     RefCount (const RefCount &)
     RefCount & operator= (const RefCount &)

Detailed Description
     The AtomInfo class provides information about atoms.

     The information is kept in a file named atominfo.kv in the SC  library  di-
     rectory. That information can be overridden by the user.

Constructor & Destructor Documentation
   sc::AtomInfo::AtomInfo (const Ref< KeyVal > &)
     The  AtomInfo KeyVal constructor is used to generate a AtomInfo object from
     the input. Default values will be read in from the atominfo.kv file in  li-
     brary  directory.	These can be overridden by specifying the keyword below.
     The library file is also read using a KeyVal constructor syntax, so consult
     that file for an example.

     KeywordTypeDefaultDescription

     mass:unitstring<td>amuThe unit to be used for masses. See the  Units  class
     for more information about units.

     mass:symboldoublelibrary  valueThe  mass  associated  with the given atomic
     symbol.

     vdw_radius:unitstring<td>bohrThe unit to be used for van der  Waals  radii.
     See the Units class for more information about units.

     vdw_radius:scaling_factordouble1.0The scaling factor to be used for all van
     der Waals radii, including library values.

     vdw_radius:symboldoublelibrary  value  The  van der Waals radius associated
     with the given atomic symbol.

     atomic_radius:unitstring<td>bohrThe unit to be used for atomic  radii.  See
     the Units class for more information about units.

     atomic_radius:scaling_factordouble1.0The  scaling factor to be used for all
     atomic radii, including library values.

     atomic_radius:symboldoublelibrary value The atomic radius	associated  with
     the given atomic symbol.

     bragg_radius:unitstring<td>bohrThe unit to be used for Bragg radii. See the
     Units class for more information about units.

     bragg_radius:scaling_factordouble1.0The  scaling  factor to be used for all
     Bragg radii, including library values.

     bragg_radius:symboldoublelibrary value The Bragg radius associated with the
     given atomic symbol.

     maxprob_radius:unitstring<td>bohrThe unit to be used for maximum  probabil-
     ity radii. See the Units class for more information about units.

     maxprob_radius:scaling_factordouble1.0The scaling factor to be used for all
     maximum probability radii, including library values.

     maxprob_radius:symboldoublelibrary  valueThe maximum probability radius as-
     sociated with the given atomic symbol.

     ip:unitstring<td>HartreeThe unit to be used for ionization potentials.  See
     the Units class for more information about units.

     ip:symboldoublelibrary valueThe ionization potential for the given atom.

     rgb:symboldouble[3]library valueA vector with the red, green, and blue val-
     ues used to color each atom. Each element is between 0 (off) and 1 (on).

Member Function Documentation
   void sc::AtomInfo::save_data_state (StateOut &) [virtual]
     Save  the	base  classes (with save_data_state) and the members in the same
     order that the StateIn CTOR initializes them. This must be  implemented  by
     the derived class if the class has data.

     Reimplemented from sc::SavableState.

Author
     Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1			 Thu Sep 3 2026 		 sc::AtomInfo(3)
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