Rosetta
2016.11
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symmetry | |
Typedefs | |
typedef utility::pointer::shared_ptr < AtomTreeMinimizer > | AtomTreeMinimizerOP |
typedef utility::pointer::shared_ptr < AtomTreeMinimizer const > | AtomTreeMinimizerCOP |
typedef boost::tuple< Vector, Vector, Vector, Vector > | VectorQuad |
typedef utility::pointer::shared_ptr < CartesianMinimizer > | CartesianMinimizerOP |
typedef utility::pointer::shared_ptr < CartesianMinimizer const > | CartesianMinimizerCOP |
typedef utility::pointer::shared_ptr < CartesianMinimizerMap > | CartesianMinimizerMapOP |
typedef utility::pointer::shared_ptr < CartesianMinimizerMap const > | CartesianMinimizerMapCOP |
typedef utility::pointer::shared_ptr < DOF_Node > | DOF_NodeOP |
typedef utility::pointer::shared_ptr < DOF_Node const > | DOF_NodeCOP |
typedef utility::pointer::shared_ptr < LineMinimizationAlgorithm > | LineMinimizationAlgorithmOP |
typedef utility::pointer::shared_ptr < LineMinimizationAlgorithm const > | LineMinimizationAlgorithmCOP |
typedef utility::pointer::shared_ptr < MinimizerMap > | MinimizerMapOP |
typedef utility::pointer::shared_ptr < MinimizerMap const > | MinimizerMapCOP |
typedef utility::pointer::shared_ptr < MinimizerOptions > | MinimizerOptionsOP |
typedef utility::pointer::shared_ptr < MinimizerOptions const > | MinimizerOptionsCOP |
typedef utility::pointer::shared_ptr < Multifunc > | MultifuncOP |
typedef utility::pointer::shared_ptr < Multifunc const > | MultifuncCOP |
typedef utility::pointer::shared_ptr < SimpleDerivCheckResult > | SimpleDerivCheckResultOP |
typedef utility::pointer::shared_ptr < SimpleDerivCheckResult const > | SimpleDerivCheckResultCOP |
typedef utility::pointer::shared_ptr < NumDerivCheckData > | NumDerivCheckDataOP |
typedef utility::pointer::shared_ptr < NumDerivCheckData const > | NumDerivCheckDataCOP |
typedef utility::pointer::shared_ptr < NumericalDerivCheckResult > | NumericalDerivCheckResultOP |
typedef utility::pointer::shared_ptr < NumericalDerivCheckResult const > | NumericalDerivCheckResultCOP |
typedef utility::pointer::shared_ptr < Particle > | ParticleOP |
typedef utility::pointer::shared_ptr < Particle const > | ParticleCOP |
typedef utility::vector1 < ParticleOP > | ParticleOPs |
typedef utility::pointer::shared_ptr < ParticleSwarmMinimizer > | ParticleSwarmMinimizerOP |
typedef utility::pointer::shared_ptr < ParticleSwarmMinimizer const > | ParticleSwarmMinimizerCOP |
typedef utility::vector1< Real > | Multivec |
Functions | |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization") |
void | atom_tree_dfunc (pose::Pose &pose, MinimizerMap &min_map, scoring::ScoreFunction const &scorefxn, Multivec const &vars, Multivec &dE_dvars) |
Real | torsional_derivative_from_cartesian_derivatives (kinematics::tree::Atom const &atom, optimization::DOF_Node const &dof_node, Real dof_deriv, Real torsion_scale_factor) |
void | atom_tree_get_atompairE_deriv (pose::Pose &pose, MinimizerMap &min_map, scoring::ScoreFunction const &scorefxn) |
SimpleDerivCheckResult | simple_numeric_deriv_check (Multifunc const &func, Multivec const &start_vars, Multivec const &dE_dvars, bool send_to_stdout, bool verbose, Size nsteps=5) |
Numeric deriv check for Multifuncs other than the AtomTreeMultifunc. More... | |
void | numerical_derivative_check (MinimizerMap const &min_map, Multifunc const &func, Multivec const &start_vars, Multivec const &dE_dvars, NumericalDerivCheckResultOP deriv_check_result, bool const verbose) |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization.AtomTreeMinimizer") |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization") |
void | cartesian_dfunc (pose::Pose &pose, CartesianMinimizerMap &min_map, scoring::ScoreFunction const &scorefxn, Multivec const &vars, Multivec &dE_dvars) |
void | cartesian_collect_atompairE_deriv (pose::Pose &pose, CartesianMinimizerMap &min_map, scoring::ScoreFunction const &scorefxn, Multivec &dE_dvars, core::Real scale) |
void | cartesian_collect_torsional_deriv (pose::Pose &pose, CartesianMinimizerMap &min_map, core::scoring::ScoreFunction const &scorefxn, Multivec &dE_dvars, core::Real scale) |
void | cart_numerical_derivative_check (CartesianMinimizerMap const &min_map, CartesianMultifunc const &func, Multivec const &start_vars, Multivec const &dE_dvars, NumericalDerivCheckResultOP deriv_check_result, bool const verbose) |
void | tors_deriv_to_cartesian (Real dE_dtor, VectorQuad const &coords, VectorQuad &dE_dxs) |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization.CartesianMinimizer") |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization.GA_Minimizer") |
static bool | yes_no_random (Real probability) |
Return true with given probability. More... | |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization.LineMinimizer") |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization.Minimizer") |
bool | DOF_Node_sorter (DOF_NodeCOP a, DOF_NodeCOP b) |
static THREAD_LOCAL basic::Tracer | TR ("core.optimization.NelderMeadSimplex") |
std::ostream & | operator<< (std::ostream &os, Particle const &p) |
stream output operator for Particle types More... | |
bool | cmp_particles (ParticleOP a, ParticleOP b) |
typedef utility::pointer::shared_ptr< AtomTreeMinimizer const > core::optimization::AtomTreeMinimizerCOP |
typedef utility::pointer::shared_ptr< AtomTreeMinimizer > core::optimization::AtomTreeMinimizerOP |
typedef utility::pointer::shared_ptr< CartesianMinimizer const > core::optimization::CartesianMinimizerCOP |
typedef utility::pointer::shared_ptr< CartesianMinimizerMap const > core::optimization::CartesianMinimizerMapCOP |
typedef utility::pointer::shared_ptr< CartesianMinimizerMap > core::optimization::CartesianMinimizerMapOP |
typedef utility::pointer::shared_ptr< CartesianMinimizer > core::optimization::CartesianMinimizerOP |
typedef utility::pointer::shared_ptr< DOF_Node const > core::optimization::DOF_NodeCOP |
typedef utility::pointer::shared_ptr< DOF_Node > core::optimization::DOF_NodeOP |
typedef utility::pointer::shared_ptr< LineMinimizationAlgorithm const > core::optimization::LineMinimizationAlgorithmCOP |
typedef utility::pointer::shared_ptr< LineMinimizationAlgorithm > core::optimization::LineMinimizationAlgorithmOP |
typedef utility::pointer::shared_ptr< MinimizerMap const > core::optimization::MinimizerMapCOP |
typedef utility::pointer::shared_ptr< MinimizerMap > core::optimization::MinimizerMapOP |
typedef utility::pointer::shared_ptr< MinimizerOptions const > core::optimization::MinimizerOptionsCOP |
typedef utility::pointer::shared_ptr< MinimizerOptions > core::optimization::MinimizerOptionsOP |
typedef utility::pointer::shared_ptr< Multifunc const > core::optimization::MultifuncCOP |
typedef utility::pointer::shared_ptr< Multifunc > core::optimization::MultifuncOP |
typedef utility::vector1< Real > core::optimization::Multivec |
typedef utility::pointer::shared_ptr< NumDerivCheckData const > core::optimization::NumDerivCheckDataCOP |
typedef utility::pointer::shared_ptr< NumDerivCheckData > core::optimization::NumDerivCheckDataOP |
typedef utility::pointer::shared_ptr< NumericalDerivCheckResult const > core::optimization::NumericalDerivCheckResultCOP |
typedef utility::pointer::shared_ptr< NumericalDerivCheckResult > core::optimization::NumericalDerivCheckResultOP |
typedef utility::pointer::shared_ptr< Particle const > core::optimization::ParticleCOP |
typedef utility::pointer::shared_ptr< Particle > core::optimization::ParticleOP |
typedef utility::vector1< ParticleOP > core::optimization::ParticleOPs |
typedef utility::pointer::shared_ptr< ParticleSwarmMinimizer const > core::optimization::ParticleSwarmMinimizerCOP |
typedef utility::pointer::shared_ptr< ParticleSwarmMinimizer > core::optimization::ParticleSwarmMinimizerOP |
typedef utility::pointer::shared_ptr< SimpleDerivCheckResult const > core::optimization::SimpleDerivCheckResultCOP |
typedef utility::pointer::shared_ptr< SimpleDerivCheckResult > core::optimization::SimpleDerivCheckResultOP |
typedef boost::tuple< Vector,Vector,Vector,Vector > core::optimization::VectorQuad |
void core::optimization::atom_tree_dfunc | ( | pose::Pose & | pose, |
MinimizerMap & | min_map, | ||
scoring::ScoreFunction const & | scorefxn, | ||
Multivec const & | vars, | ||
Multivec & | dE_dvars | ||
) |
car note that this calculates the deriv for all torsion angles even car those that are fixed. Because of the way that the derivative is car calculated, I don't believe this is a significant slow down (ie car have to run over all the atom pairs twice, regardless of the number car of torsion angles)
car multiple neighborlists: car cendist centroid distances in current structure, cutoff for vdw car dis2_tether centroid distances in tether structure, cutoff for tether
db computes the derivative of E with respect to each db of the torsion angles. Using the chain rule, we have db db dE/d phi = dE/dr * dr/dphi db db dr/dphi = Eab x (V-Vb) . (V' - V)/|V-V'| db db (the first cross product is the displacement of V upon a rotation dphi db around the unit vector Eab, Vb is the coordinates of the second atom in db the bond) db car dE/dR = 2r (for vdw at least) db since | V-V'| = r, db db dE/ dphi = 2 Eab x (V-Vb) . (V' - V) db db note that Eab and Vb are different for each torsion angle, but V' db and V are the same. rearranging: db db = - 2 Eab X Vb . (V' - V) - 2 Eab . (V' x V). db db now we need the averages over all Vi of the difference and the db crossproduct of V and V'.
car below, Eab x Vb is 'vec' car Eab is 'unit' car (V'-V) is 'f2' car 'F2tot' = f2*dE_dR (cumulative) car (V' X V) is 'f1' ('F1_xxxE' is cumulative for potential xxx) car eval_dE_dR actually returns dE_dR/r
car if two atoms are fixed relatively in cartesian space, then dr/dphi = 0 car and there is no contribution to the derivative
References core::kinematics::AtomTree::atom(), core::optimization::DOF_Node::atom_id(), core::pose::Pose::atom_tree(), atom_tree_get_atompairE_deriv(), core::optimization::MinimizerMap::begin(), core::optimization::MinimizerMap::copy_dofs_to_pose(), core::optimization::DOF_Node::dof_id(), core::optimization::MinimizerMap::end(), core::scoring::ScoreFunction::eval_dof_derivative(), core::scoring::ScoreFunction::finalize_after_derivatives(), core::optimization::MinimizerMap::link_torsion_vectors(), core::optimization::MinimizerMap::nangles(), core::scoring::ScoreFunction::setup_for_derivatives(), core::optimization::DOF_Node::torsion_id(), core::optimization::MinimizerMap::torsion_scale_factor(), torsional_derivative_from_cartesian_derivatives(), and core::optimization::MinimizerMap::zero_torsion_vectors().
Referenced by core::optimization::AtomTreeMultifunc::dfunc(), protocols::ncbb::SecStructMinimizeMultiFunc::dfunc(), and protocols::normalmode::NormalModeMultifunc::dfunc().
void core::optimization::atom_tree_get_atompairE_deriv | ( | pose::Pose & | pose, |
MinimizerMap & | min_map, | ||
scoring::ScoreFunction const & | scorefxn | ||
) |
First evaluate all derivatives for the residue- and residue-pair decomposable terms, using the minimization graph as a guide. Then, evaluate any further derivatives for those terms that are not residue- or residue-pair decomposable
References core::optimization::MinimizerMap::atom_derivatives(), core::id::AtomID::atomno(), core::optimization::DOF_Node::atoms(), core::optimization::MinimizerMap::begin(), core::optimization::MinimizerMap::domain_map(), core::optimization::MinimizerMap::end(), core::pose::Pose::energies(), core::scoring::eval_atom_derivatives_for_minedge(), core::scoring::eval_atom_derivatives_for_minnode(), core::scoring::ScoreFunction::eval_npd_atom_derivative(), core::optimization::DOF_Node::F1(), core::optimization::DOF_Node::F2(), core::scoring::Energies::minimization_graph(), core::pose::Pose::residue(), core::id::AtomID::rsd(), core::pose::Pose::total_residue(), and core::scoring::ScoreFunction::weights().
Referenced by atom_tree_dfunc().
void core::optimization::cart_numerical_derivative_check | ( | CartesianMinimizerMap const & | min_map, |
CartesianMultifunc const & | func, | ||
Multivec const & | start_vars, | ||
Multivec const & | dE_dvars, | ||
NumericalDerivCheckResultOP | deriv_check_result, | ||
bool const | verbose | ||
) |
References protocols::comparative_modeling::features::A, core::chemical::element::F, core::optimization::CartesianMinimizerMap::get_atom(), core::chemical::element::I, core::optimization::CartesianMinimizerMap::natoms(), core::optimization::CartesianMinimizerMap::ndofs(), and TR().
Referenced by core::optimization::CartesianMultifunc::dfunc().
void core::optimization::cartesian_collect_atompairE_deriv | ( | pose::Pose & | pose, |
CartesianMinimizerMap & | min_map, | ||
scoring::ScoreFunction const & | scorefxn, | ||
Multivec & | dE_dvars, | ||
core::Real | scale | ||
) |
References core::optimization::CartesianMinimizerMap::atom_derivatives(), core::optimization::CartesianMinimizerMap::domain_map(), core::pose::Pose::energies(), core::scoring::eval_atom_derivatives_for_minnode(), core::scoring::ScoreFunction::eval_npd_atom_derivative(), core::scoring::eval_weighted_atom_derivatives_for_minedge(), core::optimization::CartesianMinimizerMap::get_atom(), core::conformation::symmetry::is_symmetric(), core::scoring::Energies::minimization_graph(), core::optimization::CartesianMinimizerMap::natoms(), core::pose::Pose::residue(), core::pose::Pose::total_residue(), and core::scoring::ScoreFunction::weights().
Referenced by cartesian_dfunc().
void core::optimization::cartesian_collect_torsional_deriv | ( | pose::Pose & | pose, |
CartesianMinimizerMap & | min_map, | ||
core::scoring::ScoreFunction const & | scorefxn, | ||
Multivec & | dE_dvars, | ||
core::Real | scale | ||
) |
References core::pose::Pose::conformation(), protocols::simple_filters::coords(), core::scoring::ScoreFunction::eval_dof_derivative(), core::optimization::CartesianMinimizerMap::get_atom_index(), core::optimization::CartesianMinimizerMap::get_dof_id(), core::conformation::Conformation::get_torsion_angle_atom_ids(), core::optimization::CartesianMinimizerMap::get_TorsionID(), core::optimization::CartesianMinimizerMap::ntorsions(), tors_deriv_to_cartesian(), and core::pose::Pose::xyz().
Referenced by cartesian_dfunc().
void core::optimization::cartesian_dfunc | ( | pose::Pose & | pose, |
CartesianMinimizerMap & | min_map, | ||
scoring::ScoreFunction const & | scorefxn, | ||
Multivec const & | vars, | ||
Multivec & | dE_dvars | ||
) |
References cartesian_collect_atompairE_deriv(), cartesian_collect_torsional_deriv(), core::pose::Pose::conformation(), core::optimization::CartesianMinimizerMap::copy_dofs_to_pose(), core::scoring::ScoreFunction::finalize_after_derivatives(), core::conformation::symmetry::is_symmetric(), core::optimization::CartesianMinimizerMap::ndofs(), core::scoring::ScoreFunction::setup_for_derivatives(), and core::optimization::CartesianMinimizerMap::zero_stored_derivs().
Referenced by core::optimization::CartesianMultifunc::dfunc().
bool core::optimization::cmp_particles | ( | ParticleOP | a, |
ParticleOP | b | ||
) |
Referenced by core::optimization::ParticleSwarmMinimizer::run().
bool core::optimization::DOF_Node_sorter | ( | DOF_NodeCOP | a, |
DOF_NodeCOP | b | ||
) |
References protocols::match::upstream::b.
Referenced by core::optimization::MinimizerMap::setup().
void core::optimization::numerical_derivative_check | ( | MinimizerMap const & | min_map, |
Multifunc const & | func, | ||
Multivec const & | start_vars, | ||
Multivec const & | dE_dvars, | ||
NumericalDerivCheckResultOP | deriv_check_result, | ||
bool const | verbose | ||
) |
References protocols::comparative_modeling::features::A, core::id::DOF_ID::atomno(), core::optimization::DOF_Node::atomno(), core::optimization::DOF_Node::atoms(), core::optimization::MinimizerMap::begin(), core::id::BOGUS_DOF_ID, core::optimization::DOF_Node::dependent(), core::optimization::DOF_Node::dof_id(), core::optimization::MinimizerMap::end(), core::chemical::element::F, core::chemical::element::I, core::optimization::MinimizerMap::nangles(), core::optimization::DOF_Node::parent(), core::id::DOF_ID::rsd(), core::optimization::DOF_Node::rsd(), core::id::DOF_ID::type(), and core::optimization::DOF_Node::type().
Referenced by core::optimization::AtomTreeMultifunc::dfunc().
std::ostream & core::optimization::operator<< | ( | std::ostream & | os, |
Particle const & | p | ||
) |
stream output operator for Particle types
References core::chemical::element::F, core::optimization::Particle::fitness_, core::optimization::Particle::fitness_pbest(), and core::optimization::Particle::p_.
SimpleDerivCheckResult core::optimization::simple_numeric_deriv_check | ( | Multifunc const & | func, |
Multivec const & | start_vars, | ||
Multivec const & | dE_dvars, | ||
bool | send_to_stdout, | ||
bool | verbose, | ||
Size | nsteps | ||
) |
Numeric deriv check for Multifuncs other than the AtomTreeMultifunc.
References protocols::comparative_modeling::features::A, core::optimization::SimpleDerivCheckResult::abs_deriv_dev(), core::optimization::SimpleDerivCheckResult::best_abs_log_norm_ratio(), core::optimization::SimpleDerivCheckResult::best_cos_theta(), core::optimization::SimpleDerivCheckResult::best_norm_analytic(), core::optimization::SimpleDerivCheckResult::best_norm_numeric(), core::chemical::element::F, core::chemical::element::I, core::optimization::SimpleDerivCheckResult::rel_deriv_dev(), and core::optimization::SimpleDerivCheckResult::step_data().
void core::optimization::tors_deriv_to_cartesian | ( | Real | dE_dtor, |
VectorQuad const & | coords, | ||
VectorQuad & | dE_dxs | ||
) |
Referenced by cartesian_collect_torsional_deriv(), and core::pack::scmin::CartSCMinMultifunc::dfunc().
Real core::optimization::torsional_derivative_from_cartesian_derivatives | ( | kinematics::tree::Atom const & | atom, |
optimization::DOF_Node const & | dof_node, | ||
Real | dof_deriv, | ||
Real | torsion_scale_factor | ||
) |
Refactored from atom_tree_dfunc above for use in alternate minimization contexts
References core::kinematics::tree::Atom::dof(), core::optimization::DOF_Node::F1(), core::optimization::DOF_Node::F2(), core::kinematics::tree::Atom::get_dof_axis_and_end_pos(), core::chemical::rings::PHI, core::id::RB4, core::id::RB5, core::id::RB6, core::chemical::rings::THETA, and core::optimization::DOF_Node::type().
Referenced by atom_tree_dfunc(), core::optimization::symmetry::atom_tree_dfunc(), and core::pack::scmin::SCMinMultifunc::dfunc().
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Referenced by core::optimization::CartesianMinimizer::run().
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Referenced by core::optimization::AtomTreeMinimizer::check_setup().
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Referenced by cart_numerical_derivative_check().
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Referenced by core::optimization::Minimizer::dfpmin(), core::optimization::Minimizer::dfpmin_armijo(), core::optimization::Minimizer::lbfgs(), core::optimization::Minimizer::linmin_iterated(), core::optimization::GA_Minimizer::loop(), core::optimization::GA_Minimizer::run(), core::optimization::JJH_Minimizer::run(), and core::optimization::GA_Minimizer::step().
Return true with given probability.
References core::scoring::rg.
Referenced by core::optimization::GA_Minimizer::cross_over(), core::optimization::GA_Minimizer::mutate(), and core::optimization::GA_Minimizer::step().