AvogadroLibs
1.95.1
|
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.
#
: 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 coordinatey:
Y cartesian coordinatez:
Z cartesian coordinatea:
'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
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.