WriteVectorGrid provides an interface for writing the value of a vector function evaluated at a given set of grid points to a file (compare to WriteGrid). More...

#include <math/mmisc/grid.h>

Inheritance diagram for sc::WriteVectorGrid:

Classes
struct	DimensionMap

Public Member Functions
	WriteVectorGrid (const Ref< KeyVal > &)
	The KeyVal constructor. More...

	WriteVectorGrid (const Ref< sc::Grid > &grid, std::string gridformat, std::string gridfile)

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-calculated 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 void	calculate_values (const std::vector< SCVector3 > &Points, std::vector< double > &Vals)=0
	Returns the value of the vector function at the given coordinate.

virtual std::size_t	ndim () const =0
	number of dimensions of the vector

virtual const DimensionMap &	dimension_map () const =0
	dimension map More...

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(WriteVectorGrid::*	write_format_ )(std::ostream &out, const DimensionMap &dmap)

Detailed Description

WriteVectorGrid provides an interface for writing the value of a vector function evaluated at a given set of grid points to a file (compare to WriteGrid).

Constructor & Destructor Documentation

◆ WriteVectorGrid()

sc::WriteVectorGrid::WriteVectorGrid ( 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 filename="-", the output will be written to the standard output. The default value is "basename.grid", where basename is the value returned by sc::SCFormIO::default_basename() .

format

The format in which the grid data is to be written. Currently only guassian_cube format has been implemented:

gaussian_cube: The format used by Gaussian.

Member Function Documentation

◆ dimension_map()

virtual const DimensionMap& sc::WriteVectorGrid::dimension_map ( ) const

protectedpure virtual

dimension map

See also: DimensionMap

Implemented in sc::WriteBasisGrid, and sc::WriteOrbitals.

◆ label()

virtual void sc::WriteVectorGrid::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::WriteBasisGrid, and sc::WriteOrbitals.

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

src/lib/math/mmisc/grid.h

Classes

Public Member Functions