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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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. |
Iterate through the molecule and generate type descriptions for each atom. The results can be obtained by calling types().
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.
Array< OutputType > types |
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const |
- 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 the typer's internal state. This is called when the molecule is changed. The base implementation clears the m_types Array.
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.
virtual OutputType type |
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const Atom & |
atom | ) |
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protectedpure virtual |
The molecule on which to operate.
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