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sc::IntCoor(3)			      MPQC			  sc::IntCoor(3)

NAME
     sc::IntCoor  -  The IntCoor abstract class describes an internal coordinate
     of a molecule.

SYNOPSIS
     #include <coor.h>

     Inherits sc::SavableState.

     Inherited by sc::SimpleCo, and sc::SumIntCoor.

   Public Member Functions
     IntCoor (StateIn &)
     IntCoor (const IntCoor &)
     IntCoor (const char *label=0)
	 This constructor takes a string containing a label for the internal co-
	 ordinate.
     IntCoor (const Ref< KeyVal > &)
	 The KeyVal constructor.
     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.
     virtual const char * label () const
	 Returns the string containing the label for the internal coordinate.
     virtual double value () const
	 Returns the value of the coordinate in atomic units or radians.
     virtual void set_value (double)
	 Sets the value of the coordinate in atomic units or radians.
     virtual double preferred_value () const
	 Returns the value of the coordinate in more familiar units.
     virtual const char * ctype () const =0
	 Returns a string representation of the type of coordinate this is.
     virtual void print (std::ostream &o=ExEnv::out0()) const
	 Print information about the coordinate.
     virtual  void  print_details  (const  Ref< Molecule > &, std::ostream &=Ex-
	 Env::out0()) const
     virtual double force_constant (Ref< Molecule > &)=0
	 Returns the value of the force constant associated  with  this  coordi-
	 nate.
     virtual void update_value (const Ref< Molecule > &)=0
	 Recalculate the value of the coordinate.
     virtual  void  bmat  (const  Ref<	Molecule  > &, RefSCVector &bmat, double
	 coef=1.0)=0
	 Fill in a row the the B matrix.
     virtual int equivalent (Ref< IntCoor > &)=0
	 Test to see if this internal coordinate is equivalent to that one.

     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.

   Protected Attributes
     char * label_
     double value_

   Static Protected Attributes
     static double bohr_conv
     static double radian_conv

   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 IntCoor abstract class describes an internal coordinate of a molecule.

Constructor & Destructor Documentation
   sc::IntCoor::IntCoor (const char * label = 0)
     This constructor takes a string containing a label for the internal coordi-
     nate. The string is copied.

   sc::IntCoor::IntCoor (const Ref< KeyVal > &)
     The KeyVal constructor.

     label
	 A label for the coordinate using only to identify the coordinate to the
	 user in printouts. The default is no label.

     value
	 A value for the coordinate. In the way  that  coordinates  are  usually
	 used,	the default is to compute a value from the cartesian coordinates
	 in a Molecule object.

     unit
	 The unit in which the value is given. This can be  bohr,  anstrom,  ra-
	 dian,	and  degree.  The default is bohr for lengths and radian for an-
	 gles.

Member Function Documentation
   virtual void sc::IntCoor::bmat (const Ref< Molecule > &, RefSCVector &  bmat,
     double coef = 1.0) [pure virtual]
     Fill in a row the the B matrix.

     Implemented in sc::SumIntCoor, and sc::SimpleCo.

   virtual const char * sc::IntCoor::ctype () const [pure virtual]
     Returns a string representation of the type of coordinate this is.

     Implemented    in	 sc::SumIntCoor,   sc::StreSimpleCo,   sc::BendSimpleCo,
     sc::TorsSimpleCo,	sc::ScaledTorsSimpleCo,  sc::OutSimpleCo,  sc::LinIPSim-
     pleCo, and sc::LinOPSimpleCo.

   virtual int sc::IntCoor::equivalent (Ref< IntCoor > &) [pure virtual]
     Test to see if this internal coordinate is equivalent to that one. The def-
     inition of equivalence is left up to the individual coordinates.

     Implemented in sc::SumIntCoor, and sc::SimpleCo.

   virtual double sc::IntCoor::force_constant (Ref< Molecule > &) [pure virtual]

     Returns the value of the force constant associated with this coordinate.

     Implemented in sc::SumIntCoor, and sc::SimpleCo.

   virtual double sc::IntCoor::preferred_value () const [virtual]
     Returns the value of the coordinate in more familiar units.

     Reimplemented   in   sc::SumIntCoor,   sc::StreSimpleCo,  sc::BendSimpleCo,
     sc::TorsSimpleCo,	sc::ScaledTorsSimpleCo,  sc::OutSimpleCo,  sc::LinIPSim-
     pleCo, and sc::LinOPSimpleCo.

   virtual  void  sc::IntCoor::print  (std::ostream  &	o = ExEnv::out0()) const
     [virtual]
     Print information about the coordinate.

     Reimplemented from sc::DescribedClass.

   virtual void sc::IntCoor::print_details (const Ref< Molecule  >  &,	std::os-
     tream & = ExEnv::out0()) const [virtual]
     Reimplemented in sc::SumIntCoor, and sc::SimpleCo.

   void sc::IntCoor::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.

     Reimplemented in sc::SumIntCoor, and sc::SimpleCo.

   virtual  void  sc::IntCoor::update_value (const Ref< Molecule > &) [pure vir-
     tual]
     Recalculate the value of the coordinate.

     Implemented in sc::SumIntCoor, and sc::SimpleCo.

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

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