schrodinger.trajectory.trajectory_gui_dir.secondary_structure_data module

class schrodinger.trajectory.trajectory_gui_dir.secondary_structure_data.SecondaryStructureData[source]

Bases: object

This class provides abiity to assign secondary structure property to current frame structure. For optimization purpose, it saves original trajectory residue and chain information and does quick assignment of those properties to each frame structure.

ALGORITHM_TYPE = 1
__init__()[source]
clearData()[source]
assign(ref_ct, working_ct, varying_atoms_frame)[source]

Quickly assign secondary structure properties to the given working ct.

If data is not pre-populated, then it does full assignment. In case of varying atoms trajectory, we always do full assignment.

Parameters

  • ref_ct (structure.Structure) – Reference structure used to get residue information.

  • working_ct (structure.Structure) – Structure in which residue information are set.

  • varying_atoms_frame (bool) – True if ct is varying atoms frame trajectory.

setFrameSSData(ct)[source]

Store given frame ct’s SS data.