sc::WriteGrid Class Reference

The abstract WriteGrid class provides an interface for writing the value of a scalar function evaluated at a given set of grid points to a file. More...

#include <grid.h>

Inheritance diagram for sc::WriteGrid:

[legend]Collaboration diagram for sc::WriteGrid:

[legend]List of all members.

Public Member Functions
	WriteGrid (const Ref< KeyVal > &)
	The KeyVal constructor.
void	run ()
	Writes the grid data.
Protected Member Functions
virtual void	initialize ()=0
	Prepares some pre-caculated values before the repetitive grid calculations are perfomed.
virtual void	label (char *buffer)=0
	A label that identifies the scalar function evaluated at the grid points, is written to the buffer argument.
virtual Ref< Molecule >	get_molecule ()=0
	Returns the molecule around which the grid values are calculated.
virtual double	calculate_value (SCVector3 point)=0
	Returns the value of the scalar function at the given coordinate.
Protected Attributes
char *	filename_
Ref< Grid >	grid_
char *	format_
void(WriteGrid::*	write_format_ )(std::ostream &out)

---

Detailed Description

The abstract WriteGrid class provides an interface for writing the value of a scalar function evaluated at a given set of grid points to a file.

---

Constructor & Destructor Documentation

sc::WriteGrid::WriteGrid

(

const Ref< KeyVal > &

)

The KeyVal constructor.

grid

A Grid that specifies the grid points at which the scalar function should be calculated.

filename

Specifies the filename of the file to write the output to. If "-" is given, the output will be written to the standard output. The default is "-".

format

The format in which the grid data is to be written. Currently four formats have been implemented:

• mpqc: A very comprehensive format.
• gaussian_cube: The format used by Gaussian.
• vtk2: This format is usefull for vizualizing the grid data with the vtk library. (http://www.vtk.org/)
• mpqc_raw: A very simple format that contains both the coordinates of the grid points and the value of the scalar function at each point.

---

Member Function Documentation

virtual void sc::WriteGrid::initialize

(

)

[protected, pure virtual]

Prepares some pre-caculated values before the repetitive grid calculations are perfomed.

Implemented in sc::WriteElectronDensity, and sc::WriteElectrostaticPotential.

virtual void sc::WriteGrid::label

(

char *

buffer

)

[protected, pure virtual]

A label that identifies the scalar function evaluated at the grid points, is written to the buffer argument.

The classname, concatenated with some important properties should be sufficient. No whitespace allowed, length of the string is limited to 256 characters.

Implemented in sc::WriteElectronDensity, and sc::WriteElectrostaticPotential.

---

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

• grid.h

---