sc::TwoBodyGrid Class Reference

Class TwoBodyGrid describes a set of coordinates of 2 particles. More...

#include <chemistry/qc/mbptr12/twobodygrid.h>

Inheritance diagram for sc::TwoBodyGrid:

[legend]

List of all members.

Public Member Functions
	TwoBodyGrid (StateIn &)
	TwoBodyGrid (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.
const std::string &	name () const
int	nelem () const
const SCVector3 &	origin () const
SCVector3	xyz1 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Cartesian coordinates of particle 1 at grid point i with respect to origin O.
SCVector3	xyz2 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Cartesian coordinates of particle 2 at grid point i with respect to origin O.
SCVector3	rtp1 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Spherical polar coordinates of particle 1 at grid point i with respect to origin O.
SCVector3	rtp2 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Spherical polar coordinates of particle 2 at grid point i with respect to origin O.
void	print (std::ostream &o=ExEnv::out0()) const
	Prints out this.

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Detailed Description

Class TwoBodyGrid describes a set of coordinates of 2 particles.

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Constructor & Destructor Documentation

sc::TwoBodyGrid::TwoBodyGrid

(

const Ref< KeyVal > &

)

The KeyVal constructor.

name

This string specifies the name for this grid.

origin

The 3-element vector specifies the Cartesian coordinates of the origin of the grid. The default is the origin of the reference coordinate frame.

polar

This boolean specifies whether coordinates of particles 1 and 2 are specified as polar or Cartesian vectors. The default is no (Cartesian).

r1

This vector of 3-element vectors specifies the positions of particle 1. There is no default.

r2

See r1.

ndim

This integer specifies the number of dimensions for this grid. Valid values are 1 and 2. The default is 2, i.e. for every position of particle 1 every position of particle 2 is included. Value of 1 is only valid if the number of elements in r1 and r2 is the same -- then every r1[i] r2[i] pair of positions is included.

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Member Function Documentation

void sc::TwoBodyGrid::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:

• src/lib/chemistry/qc/mbptr12/twobodygrid.h