CoordinateBlockGenerator Class Reference

The CoordinateBlockGenerator class creates an aligned, formatted block of atomic coordinates. More...

#include <coordinateblockgenerator.h>

Public Member Functions
	CoordinateBlockGenerator ()
void	setMolecule (const Molecule *mol)
const Molecule *	molecule () const
void	setSpecification (const std::string &spec)
std::string	specification () const
std::string	generateCoordinateBlock ()
enum	DistanceUnit {   Angstrom = 0,   Bohr }
void	setDistanceUnit (DistanceUnit unit)
DistanceUnit	distanceUnit () const

Detailed Description

<avogadro/core/coordinateblockgenerator.h> See the setSpecification() documentation for details on specifying the block format.

Member Enumeration Documentation

DistanceUnit

enum DistanceUnit

Distance unit used in the output.

Constructor & Destructor Documentation

CoordinateBlockGenerator()

CoordinateBlockGenerator

(

)

Construct the default CoordinateBlockGenerator with an empty specification and Angstrom distance units.

Member Function Documentation

setSpecification()

void setSpecification

(

const std::string &

spec

)

The specification of the block format. The characters in the specification string indicate the information needed about each atom in the coordinate block.

• #: Atom index (one-based index)
• Z: Atomic number (e.g. "6" for carbon)
• G: GAMESS-styled Atomic number (e.g. "6.0" for carbon)
• S: Element symbol (e.g. "C" for carbon)
• N: Element name (e.g. "Carbon")
• x: X cartesian coordinate
• y: Y cartesian coordinate
• z: Z cartesian coordinate
• a: 'a' lattice coordinate (unit cell required)
• b: 'b' lattice coordinate (unit cell required)
• c: 'c' lattice coordinate (unit cell required)
• 0: A literal "0". Useful for optimization flags.
• 1: A literal "1". Useful for optimization flags.
• _: A space character. Useful for alignment.

For example, the specification string

__SZxyz110

will be replaced by a molecule-specific block of text similar to the following:

C  6    1.126214  0.765886  0.000000 1 1 0
C  6    0.819345 -0.564955  0.000000 1 1 0
C  6   -0.598383 -0.795127  0.000000 1 1 0
C  6   -1.310706  0.370165  0.000000 1 1 0
S  16  -0.285330  1.757144  0.000000 1 1 0
H  1    2.130424  1.185837  0.000000 1 1 0
H  1    1.548377 -1.375303  0.000000 1 1 0
H  1   -1.033768 -1.794407  0.000000 1 1 0
H  1   -2.396173  0.450760  0.000000 1 1 0

setDistanceUnit()

void setDistanceUnit

(

DistanceUnit

unit

)

Distance unit used in the output.

distanceUnit()

DistanceUnit distanceUnit

(

)

const

Distance unit used in the output.

generateCoordinateBlock()

std::string generateCoordinateBlock

(

)

Generate and return the coordinate block.

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

• coordinateblockgenerator.h