This module defines classes handling individual conformations.
A class to provide methods on a conformation in an ensemble. Instances of this class do not keep coordinate and weights data.
Return a copy of the coordinates of the conformation. If a subset of atoms are selected in the ensemble, coordinates for selected atoms will be returned.
Return deviations from the ensemble reference coordinates. Deviations are calculated for (selected) atoms.
This class is the same as Conformation, except that the conformation has a name (or identifier), e.g. PDB identifier.
Return associated atom group.
Return a copy of the coordinates of the conformation. If a subset of atoms are selected in the ensemble, coordinates for selected atoms will be returned.
Warning
When there are atoms with weights equal to zero (0), their coordinates will be replaced with the coordinates of the ensemble reference coordinate set.
Return deviations from the ensemble reference coordinates. Deviations are calculated for (selected) atoms.
Return the ensemble that this conformation belongs to.
Return conformation index.
Return RMSD from the ensemble reference coordinates. RMSD is calculated for (selected) atoms.
Return the Transformation used to superpose this conformation onto reference coordinates. The transformation can be used to superpose original PDB file onto the reference PDB file.
Return number of atoms.
Return number of selected atoms.