sc::SetIntCoor Class Reference

The SetIntCoor class describes a set of internal coordinates. More...

#include <coor.h>

Inheritance diagram for sc::SetIntCoor:

List of all members.

Public Member Functions
	SetIntCoor (StateIn &)
	SetIntCoor (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.
void	add (const Ref< IntCoor > &)
	Adds an internal coordinate to the set.
void	add (const Ref< SetIntCoor > &)
	Adds all the elements of another set to this one.
void	pop ()
	Removes the last coordinate from this set.
void	clear ()
	Removes all coordinates from the set.
int	n () const
	Returns the number of coordinates in the set.
Ref< IntCoor >	coor (int i) const
	Returns a reference to the i'th coordinate in the set.
virtual void	fd_bmat (const Ref< Molecule > &, RefSCMatrix &)
	Compute the B matrix by finite displacements.
virtual void	bmat (const Ref< Molecule > &, RefSCMatrix &)
	Compute the B matrix the old-fashioned way.
virtual void	guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &)
	Create an approximate Hessian for this set of coordinates.
virtual void	print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
	Print the coordinates in the set.
virtual void	update_values (const Ref< Molecule > &)
	Recalculate the values of the internal coordinates in the set.
virtual void	values_to_vector (const RefSCVector &)
	Copy the values of the internal coordinates to a vector.

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Detailed Description

The SetIntCoor class describes a set of internal coordinates.

It can automatically generate these coordinates using a integral coordinate generator object (see the IntCoorGen class) or the internal coordinates can be explicity given.

The following is a sample ParsedKeyVal input for a SetIntCoor object.

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

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Constructor & Destructor Documentation

sc::SetIntCoor::SetIntCoor

(

const Ref< KeyVal > &

)

The KeyVal constructor.

generator

A IntCoorGen object that will be used to generate the internal coordinates.

i

A sequence of integer keywords, all for , can be assigned to IntCoor objects.

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Member Function Documentation

virtual void sc::SetIntCoor::guess_hessian	(	Ref< Molecule > &	,
		RefSymmSCMatrix &
	)		[virtual]

Create an approximate Hessian for this set of coordinates.

This Hessian is a symmetric matrix whose i'th diagonal is the force constant for the i'th coordinate in the set.

void sc::SetIntCoor::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.

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The documentation for this class was generated from the following file:

• coor.h