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sc::SumIntCoor(3)		     MPQC		     sc::SumIntCoor(3)

NAME
       sc::SumIntCoor -	SumIntCoor is used to construct	linear combinations of
       internal	coordinates.

SYNOPSIS
       #include	<coor.h>

       Inherits	sc::IntCoor.

   Public Member Functions
       SumIntCoor (StateIn &)
       SumIntCoor (const char *)
	   This	constructor takes a string containing a	label for this
	   coordinate.
       SumIntCoor (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.
       int n ()
	   Returns the number of coordinates in	this linear combination.
       void add	(Ref< IntCoor >	&, double coef)
	   Add a coordinate to the linear combination.
       void normalize ()
	   This	function normalizes all	the coefficients.
       double preferred_value () const
	   Returns the value of	the coordinate in a.u. and radians.
       const char * ctype () const
	   Always returns ``SUM''.
       void print_details (const Ref< Molecule > &, std::ostream
	   &=ExEnv::out0()) const
	   Print the individual	coordinates in the sum with their
	   coefficients.
       double force_constant (Ref< Molecule > &)
	   Returns the weighted	sum of the individual force constants.
       void update_value (const	Ref< Molecule >	&)
	   Recalculate the value of the	coordinate.
       void bmat (const	Ref< Molecule >	&, RefSCVector &bmat, double coef=1.0)
	   Fill	in a row the the B matrix.
       int equivalent (Ref< IntCoor > &)
	   Always returns 0.

   Additional Inherited	Members
Detailed Description
       SumIntCoor is used to construct linear combinations of internal
       coordinates.

       The following is	a sample ParsedKeyVal input for	a SumIntCoor object:

	 sumintcoor<SumIntCoor>: (
	   coor: [
	     <StreSimpleCo>:( atoms = [	1 2 ] )
	     <StreSimpleCo>:( atoms = [	2 3 ] )
	     ]
	   coef	= [ 1.0	1.0 ]
	   )

Constructor & Destructor Documentation
   sc::SumIntCoor::SumIntCoor (const Ref< KeyVal > &)
       The KeyVal constructor.

       coor
	   A vector of IntCoor objects that define the summed coordinates.

       coef
	   A vector of floating	point numbers that gives the coefficients of
	   the summed coordinates.

Member Function	Documentation
   void	sc::SumIntCoor::add (Ref< IntCoor > &, double coef)
       Add a coordinate	to the linear combination. coef	is the coefficient for
       the added coordinate.

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

       Implements sc::IntCoor.

   const char *	sc::SumIntCoor::ctype () const [virtual]
       Always returns ``SUM''.

       Implements sc::IntCoor.

   int sc::SumIntCoor::equivalent (Ref<	IntCoor	> &) [virtual]
       Always returns 0.

       Implements sc::IntCoor.

   double sc::SumIntCoor::force_constant (Ref< Molecule	> &) [virtual]
       Returns the weighted sum	of the individual force	constants.

       Implements sc::IntCoor.

   double sc::SumIntCoor::preferred_value () const [virtual]
       Returns the value of the	coordinate in a.u. and radians.

       Reimplemented from sc::IntCoor.

   void	sc::SumIntCoor::print_details (const Ref< Molecule > &,	std::ostream &
       = ExEnv::out0())	const [virtual]
       Print the individual coordinates	in the sum with	their coefficients.

       Reimplemented from sc::IntCoor.

   void	sc::SumIntCoor::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::IntCoor.

   void	sc::SumIntCoor::update_value (const Ref< Molecule > &) [virtual]
       Recalculate the value of	the coordinate.

       Implements sc::IntCoor.

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

Version	2.3.1			Sat Apr	2 2022		     sc::SumIntCoor(3)

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

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