cartesian_minimize.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/optimization/cartesian_minimize.cc
/// @brief  Atom tree minimization functions
/// @author Frank DiMaio

#ifndef INCLUDED_core_optimization_cartesian_minimize_hh
#define INCLUDED_core_optimization_cartesian_minimize_hh


// Package headers
#include <core/optimization/types.hh>
// AUTO-REMOVED #include <core/optimization/CartesianMinimizerMap.hh>
#include <core/optimization/NumericalDerivCheckResult.fwd.hh>
// AUTO-REMOVED #include <core/optimization/DOF_Node.fwd.hh>
// AUTO-REMOVED #include <core/kinematics/tree/Atom.fwd.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <core/optimization/CartesianMinimizerMap.fwd.hh>
#include <core/optimization/CartesianMultifunc.fwd.hh>
#include <utility/vector1.hh>

#include <boost/tuple/tuple.hpp>


namespace core {
namespace optimization {

typedef boost::tuple< Vector,Vector,Vector,Vector > VectorQuad;

void
cartesian_dfunc(
  pose::Pose & pose,
  CartesianMinimizerMap & min_map,
  scoring::ScoreFunction const & scorefxn,
  Multivec const & vars,
  Multivec & dE_dvars
);

void cartesian_collect_torsional_deriv(
  pose::Pose & pose,
  CartesianMinimizerMap & min_map,
  core::scoring::ScoreFunction const & scorefxn,
  Multivec & dE_dvars,
  core::Real scale
);

void
cartesian_collect_atompairE_deriv(
  pose::Pose & pose,
  CartesianMinimizerMap & min_map,
  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 // = true
);

void
tors_deriv_to_cartesian(
  Real dE_dtor,
  VectorQuad const & coords,
  VectorQuad & dE_dxs);



} // namespace optimization
} // namespace core

#endif // INCLUDED_core_optimization_cartesian_minimize_hh