int main(int argc, char *argv[]) {
IMP::setup_from_argv(argc, argv, "Test ConsecutivePairContainer.");
IMP_NEW(IMP::Model, m, ());
IMP::ParticleIndexes ps;
IMP::algebra::BoundingBox3D bb(IMP::algebra::Vector3D(0, 0, 0),
IMP::algebra::Vector3D(10, 10, 10));
for (unsigned int i = 0; i < 15; ++i) {
ps.push_back(m->add_particle("P"));
IMP::core::XYZ::setup_particle(m, ps.back(),
IMP::algebra::get_random_vector_in(bb));
}
IMP_NEW(IMP::container::ConsecutivePairContainer, cpc, (m, ps));
IMP_NEW(IMP::core::HarmonicDistancePairScore, hdps, (0, 1));
IMP::Pointer<IMP::Restraint> r =
IMP::container::create_restraint(hdps.get(), cpc.get());
IMP_USAGE_CHECK(r->evaluate(false) > 0, "zero evaluate");
IMP::Pointer<IMP::Restraint> rd = r->create_decomposition();
IMP::RestraintsTemp rds = IMP::get_restraints(IMP::RestraintsTemp(1, rd));
IMP_USAGE_CHECK(rds.size() == ps.size() - 1,
"Bad lengths: " << rds.size() << " vs " << ps.size() - 1);
double re = r->evaluate(false);
double rde = rd->evaluate(false);
IMP_CHECK_VARIABLE(re);
IMP_CHECK_VARIABLE(rde);
IMP_USAGE_CHECK(std::abs(rde - re) < .1,
"Invalid decomposed score: " << re << " vs " << rde);
return 0;
}
void transform(IMP::Model* model, IMP::ParticleIndexes& pis,
const IMP::algebra::Transformation3D& t) {
for (unsigned int i = 0; i < pis.size(); i++) {
IMP::core::XYZ d(model, pis[i]);
d.set_coordinates(t * d.get_coordinates());
}
}
IMPINTEGRATIVEDOCKING_BEGIN_INTERNAL_NAMESPACE
IMP::atom::Hierarchy read_pdb(const std::string pdb_file_name,
IMP::Model* model,
IMP::ParticleIndexes& pis) {
IMP::atom::Hierarchy mhd = IMP::atom::read_pdb(
pdb_file_name, model, new IMP::atom::NonWaterNonHydrogenPDBSelector(),
true, true);
pis = IMP::get_as<IMP::ParticleIndexes>(
get_by_type(mhd, IMP::atom::ATOM_TYPE));
std::cout << pis.size() << " atoms read from " << pdb_file_name << std::endl;
IMP::atom::add_dope_score_data(mhd);
return mhd;
}