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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
	   coordinate.
       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
	   &=ExEnv::out0()) const
       virtual double force_constant (Ref< Molecule > &)=0
	   Returns the value of	the force constant associated with this
	   coordinate.
       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.

   Protected Attributes
       char * label_
       double value_

   Static Protected Attributes
       static double bohr_conv
       static double radian_conv

   Additional Inherited	Members
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
       coordinate. 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,
	   radian, and degree. The default is bohr for lengths and radian for
	   angles.

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

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

   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::SimpleCo, and sc::SumIntCoor.

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

Version	2.3.1			Thu Dec	2 2021			sc::IntCoor(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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