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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 *objectname, 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 directory. 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 library 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 probability 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 associated 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 values 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 Tue May 13 2025 sc::AtomInfo(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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