The AtomTyper class provides a base interface for generating a list of type identifiers describing the atoms in a molecule.
#include <avogadro/core/atomtyper.h>
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typedef OutputType | ValueType |
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◆ setMolecule()
void setMolecule |
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const Molecule * |
mol | ) |
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- Parameters
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mol | The molecule with atoms to type. |
◆ run()
Iterate through the molecule and generate type descriptions for each atom. The results can be obtained by calling types().
◆ atomType()
OutputType atomType |
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const Atom & |
atom | ) |
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virtual |
Perform a type lookup on the specified atom. If run() has been called previously, a cached result is returned.
- Returns
- The type of atom.
◆ types()
Array< OutputType > types |
- Returns
- An Array of OutputType objects. There will be one object for each atom of the input Molecule, and they are ordered by the corresponding atom's index.
◆ reset()
Reset the typer's internal state. This is called when the molecule is changed. The base implementation clears the m_types Array.
◆ initialize()
Perform any setup needed that needs to be done prior to calling type(). The base implementation of this function reserves enough room in the m_types Array for the current Molecule.
◆ type()
virtual OutputType type |
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const Atom & |
atom | ) |
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protectedpure virtual |
◆ m_molecule
The molecule on which to operate.
◆ m_types
Array<OutputType> m_types |
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protected |
The array of types to be populated.
The documentation for this class was generated from the following files:
- atomtyper.h
- atomtyper-inline.h