FingerprintMultifunc.cc

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

/// @file   protocols/pockets/FingerprintMultifunc.hh
/// @brief  Fingerprint multifunction class
/// @author Ragul Gowthaman

/// Unit headers
#include <protocols/pockets/FingerprintMultifunc.hh>
#include <protocols/pockets/Fingerprint.hh>

#include <utility/vector1.hh>


namespace protocols{
namespace pockets {

FingerprintMultifunc::FingerprintMultifunc(
  NonPlaidFingerprint & nfp_in,
  PlaidFingerprint & pfp_in,
  core::Real const & missing_point_weight,
  core::Real const & steric_weight,
  core::Real const & extra_point_weight
) :
  nfp_( nfp_in ),
  pfp_( pfp_in ),
  missing_pt_(missing_point_weight),
  steric_(steric_weight),
  extra_pt_(extra_point_weight)
{}

core::Real
FingerprintMultifunc::operator ()( core::optimization::Multivec const & vars ) const {
  numeric::xyzVector<core::Real> origin_offset;
  origin_offset.x() = vars[1];
  origin_offset.y() = vars[2];
  origin_offset.z() = vars[3];

  pfp_.move_ligand_and_update_rhos_( nfp_, origin_offset, vars[4], vars[5], vars[6] );
  core::Real const score = pfp_.fp_compare( nfp_, missing_pt_, steric_, extra_pt_ );
  return score;
}

void
FingerprintMultifunc::dfunc( core::optimization::Multivec const & vars, core::optimization::Multivec & dE_dvars ) const
{

  //  std::cout<< "Can't compute derivates of FingerprintMultifunc" << std::endl;
  //  exit(1);

  numeric::xyzVector<core::Real> origin_offset;
  origin_offset.x() = vars[1];
  origin_offset.y() = vars[2];
  origin_offset.z() = vars[3];

  pfp_.move_ligand_and_update_rhos_( nfp_, origin_offset, vars[4], vars[5], vars[6] );

  pfp_.fp_compare_deriv( nfp_, missing_pt_, steric_, extra_pt_, dE_dvars[1], dE_dvars[2], dE_dvars[3], dE_dvars[4], dE_dvars[5], dE_dvars[6] );

  return;

}

/// @details Useful debugging code that can be re-enabled by changing the boolean
/// variables at the top of this file.
void
FingerprintMultifunc::dump( core::optimization::Multivec const & vars ) const {
  std::cout<< "In FingerprintMultifunc vars are " << vars[1] << ' ' << vars[2] << ' ' << vars[3] << ' ' << vars[4] << ' ' << vars[5] << ' ' << vars[6] << ' ' << std::endl;
}

} // namespace pockets
} // namespace protocols