4 from __future__
import print_function
13 def create_representation():
17 prot = IMP.atom.get_by_type(mp0, IMP.atom.CHAIN_TYPE)[0]
21 def add_dope(m, prot):
22 ps = IMP.atom.get_by_type(prot, IMP.atom.ATOM_TYPE)
40 print(
"creating representation")
41 (m, prot) = create_representation()
43 print(
"creating DOPE score function")
47 print(
"DOPE SCORE ::", d.evaluate(
False))
Select non water and non hydrogen atoms.
static bool get_is_setup(const IMP::ParticleAdaptor &p)
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
Various classes to hold sets of particles.
std::string get_example_path(std::string file_name)
Return the full path to one of this module's example files.
Return all close unordered pairs of particles taken from the SingletonContainer.
void read_pdb(TextInput input, int model, Hierarchy h)
Class for storing model, its restraints, constraints, and particles.
void add_dope_score_data(atom::Hierarchy h)
Score pair of atoms based on DOPE.
Functionality for loading, creating, manipulating and scoring atomic structures.
Applies a PairScore to each Pair in a list.
void set_check_level(CheckLevel tf)
Control runtime checks in the code.