AvogadroLibs 1.97.0
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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 |
<avogadro/core/coordinateblockgenerator.h>
See the setSpecification() documentation for details on specifying the block format.
enum DistanceUnit |
Distance unit used in the output.
Construct the default CoordinateBlockGenerator with an empty specification and Angstrom distance units.
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. - @c #: Atom index (one-based index) - @c Z: Atomic number (e.g. "6" for carbon) - @c G: GAMESS-styled Atomic number (e.g. "6.0" for carbon) - @c S: Element symbol (e.g. "C" for carbon) - @c N: Element name (e.g. "Carbon") - @c x: X cartesian coordinate - @c y: Y cartesian coordinate - @c z: Z cartesian coordinate - @c a: 'a' lattice coordinate (unit cell required) - @c b: 'b' lattice coordinate (unit cell required) - @c c: 'c' lattice coordinate (unit cell required) - @c 0: A literal "0". Useful for optimization flags. - @c 1: A literal "1". Useful for optimization flags. - @c _: A space character. Useful for alignment. For example, the specification string
will be replaced by a molecule-specific block of text similar to the following:
void setDistanceUnit | ( | DistanceUnit | unit | ) |
Distance unit used in the output.
DistanceUnit distanceUnit | ( | ) | const |
Distance unit used in the output.
std::string generateCoordinateBlock | ( | ) |
Generate and return the coordinate block.