delete_pdb_trj_atoms

Deletes specified atoms from a multi-model PDB trajectory. Also allows the user to sample the trajectory with a stride option.

Module Contents

Functions

parse_in_file(in_file_path)	Parses the .in file and returns a set of atom indices to remove (1-based).
remove_atoms_from_pdb(pdb_input, pdb_output, ...[, stride])	Removes specified atoms (1-indexed per frame) from a MODEL-based PDB trajectory.
main(in_files, pdb_input, pdb_output)

Attributes

in_files

delete_pdb_trj_atoms.parse_in_file(in_file_path)

Parses the .in file and returns a set of atom indices to remove (1-based).

delete_pdb_trj_atoms.remove_atoms_from_pdb(pdb_input, pdb_output, atoms_to_remove, stride=1)

Removes specified atoms (1-indexed per frame) from a MODEL-based PDB trajectory. Applies stride sampling and writes result to output.

delete_pdb_trj_atoms.main(in_files, pdb_input, pdb_output)

delete_pdb_trj_atoms.in_files