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 <math/mmisc/grid.h>

Inheritance diagram for sc::WriteGrid:

Public Member Functions
	WriteGrid (const Ref< KeyVal > &)
	The KeyVal constructor. More...
void	run ()
	Writes the grid data.
Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)
DescribedClass &	operator= (const DescribedClass &)
ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
const char *	class_name () const
	Return the name of the object's exact type.
int	class_version () const
	Return the version of the class.
virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.
Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...
Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...
int	lock_ptr () const
	Lock this object.
int	unlock_ptr () const
	Unlock this object.
void	use_locks (bool inVal)
	start and stop using locks on this object
refcount_t	nreference () const
	Return the reference count.
refcount_t	reference ()
	Increment the reference count and return the new count.
refcount_t	dereference ()
	Decrement the reference count and return the new count.
int	managed () const
void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

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. More...
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 Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Protected Attributes
std::string	filename_
Ref< Grid >	grid_
std::string	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

WriteGrid()

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

label()

virtual void sc::WriteGrid::label ( char *  buffer )

protectedpure 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, sc::WriteOrbital, and sc::WriteElectrostaticPotential.

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

• src/lib/math/mmisc/grid.h