SquareWell2Func.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.
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// (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
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/// @file src/core/scoring/constraints/SquareWell2Func.hh
/// @brief Definition for functions used in definition of constraints.
/// @author Rhiju Das
/// @author Jianqing Xu


#include <core/scoring/constraints/SquareWell2Func.hh>

#include <core/types.hh>
#include <numeric/angle.functions.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <basic/Tracer.hh>

// AUTO-REMOVED #include <ObjexxFCL/format.hh>
// AUTO-REMOVED #include <basic/Tracer.hh>

#include <utility/vector1.hh>
#include <sstream>

static basic::Tracer TR("core.scoring.constraints.SquareWall2Func");

// C++ Headers


namespace core {
namespace scoring {
namespace constraints {

Real
SquareWell2Func::func( Real const x ) const
{
  Real const z = ( numeric::nearest_angle_radians(x,x0_)-x0_ );
//  TR<<"x="<<x<<"   x0_="<<x0_<<"   |x-x0|="<<std::fabs(z) <<"  x_range_="<<x_range_<<std::endl; 
  if ( std::fabs(z) > x_range_ ) {
    return well_depth_;
  }
  return 0.0;
}

Real
SquareWell2Func::dfunc( Real const /*x*/ ) const
{
  return 0.0; //This is bad news for the minimizer...
}

void
SquareWell2Func::read_data( std::istream& in ) {
  in >> x0_ >> x_range_ >>well_depth_;
}

void
SquareWell2Func::show_definition( std::ostream &out ) const {
  out << "SQUARE_WELL_2 " << x0_ << " " << x_range_ << " " << well_depth_ << std::endl;
}

Size
SquareWell2Func::show_violations( std::ostream& out, Real x, Size verbose_level, Real threshold) const {
  if (verbose_level > 100 ) {
    out << "SQUARE_WELL_2 " <<  ( x < x0_ ) << std::endl;
  }
  return Func::show_violations( out, x, verbose_level, threshold);
}


} // namespace constraints
} // namespace scoring
} // namespace core