6 from __future__
import print_function
16 Example of how to compute the collision cross section of a molecule
36 print(
"CCS", ccs.get_ccs(),
"A**2")
Restraints using electron microscopy 2D images (class averages).
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
void add_radii(Hierarchy d, const ForceFieldParameters *ffp=get_all_atom_CHARMM_parameters(), FloatKey radius_key=FloatKey("radius"))
Add vdW radius from given force field.
std::string get_example_path(std::string file_name)
Return the full path to one of this module's example files.
void read_pdb(TextInput input, int model, Hierarchy h)
Class for storing model, its restraints, constraints, and particles.
Select all non-alternative ATOM records.
void set_log_level(LogLevel l)
Set the current global log level.
Determine the collision cross section for some projections of particles.
Functionality for loading, creating, manipulating and scoring atomic structures.
Hierarchies get_leaves(const Selection &h)