Atom Pointer¶

This module defines atom pointer base class.

class AtomPointer(ag, acsi)[source]¶

A base for classes pointing to atoms in AtomGroup instances. Derived classes are:

• Atom
• AtomSubset
• AtomMap

copy()¶

Return a copy of atoms (and atomic data) in an AtomGroup instance.

getACSIndex()[source]¶

Return index of the coordinate set.

getACSLabel()[source]¶

Return active coordinate set label.

getAtomGroup()[source]¶

Return associated atom group.

getCSLabels()[source]¶

Return coordinate set labels.

getDataLabels(which=None)[source]¶

Return data labels. For which='user', return only labels of user provided data.

getDataType(label)[source]¶

Return type of the data (i.e. data.dtype) associated with label, or None label is not used.

getFlagLabels(which=None)[source]¶

Return flag labels. For which='user', return labels of user or parser (e.g. hetatm) provided flags, for which='all' return all possible Atom Flags labels in addition to those present in the instance.

isDataLabel(label)[source]¶

Return True if data associated with label is present.

isFlagLabel(label)[source]¶

Return True if flags associated with label are present.

numCoordsets()[source]¶

Return number of coordinate sets.

select(selstr, **kwargs)¶

Return atoms matching selstr criteria. See select module documentation for details and usage examples.

setACSIndex(index)[source]¶

Set coordinates at index active.