sc::SumIntCoor Class Reference

SumIntCoor is used to construct linear combinations of internal coordinates. More...

#include <coor.h>

Inheritance diagram for sc::SumIntCoor:

List of all members.

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.

---

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 char *

)

This constructor takes a string containing a label for this coordinate.

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::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.

---

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

• coor.h