BranchParam1.hh

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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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/// @file protocols/branch_angle/BranchParam1.hh
/// @brief definition/implementation of BranchParam1 class and methods
/// @author Colin A. Smith (colin.smith@ucsf.edu)


#ifndef INCLUDED_protocols_branch_angle_BranchParam1_hh
#define INCLUDED_protocols_branch_angle_BranchParam1_hh

#include <protocols/branch_angle/BranchParam1.fwd.hh>

// Core Headers
#include <core/types.hh>

namespace protocols {
namespace branch_angle {

/// @brief
/// a class to store bond angle energy parameters around a single atom atom with three bonded neighbors
class BranchParam1 {

public:

  BranchParam1(
    core::Real m1_m2_Ktheta,
    core::Real m1_m2_theta0,
    core::Real m1_b1_Ktheta,
    core::Real m1_b1_theta0,
    core::Real m2_b1_Ktheta,
    core::Real m2_b1_theta0,
    core::Real tolerance = 0
  ):
    m1_m2_Ktheta_(m1_m2_Ktheta),
    m1_m2_theta0_(m1_m2_theta0),
    m1_b1_Ktheta_(m1_b1_Ktheta),
    m1_b1_theta0_(m1_b1_theta0),
    m2_b1_Ktheta_(m2_b1_Ktheta),
    m2_b1_theta0_(m2_b1_theta0),
    tolerance_(tolerance)
  {}

  /// @brief get Ktheta for mainchain atom 1 - mainchain atom 1 angle
  core::Real
  m1_m2_Ktheta() const
  {
    return m1_m2_Ktheta_;
  }

  /// @brief get theta0 for mainchain atom 1 - mainchain atom 1 angle
  core::Real
  m1_m2_theta0() const
  {
    return m1_m2_theta0_;
  }

  /// @brief get Ktheta for mainchain atom 1 - branching atom 1 angle
  core::Real
  m1_b1_Ktheta() const
  {
    return m1_b1_Ktheta_;
  }

  /// @brief get theta0 for mainchain atom 1 - branching atom 1 angle
  core::Real
  m1_b1_theta0() const
  {
    return m1_b1_theta0_;
  }

  /// @brief get Ktheta for mainchain atom 2 - branching atom 1 angle
  core::Real
  m2_b1_Ktheta() const
  {
    return m2_b1_Ktheta_;
  }

  /// @brief get theta0 for mainchain atom 2 - branching atom 1 angle
  core::Real
  m2_b1_theta0() const
  {
    return m2_b1_theta0_;
  }

  /// @brief a is LOWER than b by a given tolerance
  friend
  inline
  bool
  operator <(
    BranchParam1 const & a,
    BranchParam1 const & b
  )
  {
    core::Real const tolerance(a.tolerance_ < b.tolerance_ ? a.tolerance_ : b.tolerance_);

    core::Real const m1_m2_Ktheta_diff(a.m1_m2_Ktheta_ - b.m1_m2_Ktheta_);
    if (m1_m2_Ktheta_diff < -tolerance) return true;
    if (m1_m2_Ktheta_diff > tolerance) return false;
    // within tolerance: proceed to checking the next number

    core::Real const m1_m2_theta0_diff(a.m1_m2_theta0_ - b.m1_m2_theta0_);
    if (m1_m2_theta0_diff < -tolerance) return true;
    if (m1_m2_theta0_diff > tolerance) return false;
    // within tolerance: proceed to checking the next number

    core::Real const m1_b1_Ktheta_diff(a.m1_b1_Ktheta_ - b.m1_b1_Ktheta_);
    if (m1_b1_Ktheta_diff < -tolerance) return true;
    if (m1_b1_Ktheta_diff > tolerance) return false;
    // within tolerance: proceed to checking the next number

    core::Real const m1_b1_theta0_diff(a.m1_b1_theta0_ - b.m1_b1_theta0_);
    if (m1_b1_theta0_diff < -tolerance) return true;
    if (m1_b1_theta0_diff > tolerance) return false;
    // within tolerance: proceed to checking the next number

    core::Real const m2_b1_Ktheta_diff(a.m2_b1_Ktheta_ - b.m2_b1_Ktheta_);
    if (m2_b1_Ktheta_diff < -tolerance) return true;
    if (m2_b1_Ktheta_diff > tolerance) return false;
    // within tolerance: proceed to checking the next number

    core::Real const m2_b1_theta0_diff(a.m2_b1_theta0_ - b.m2_b1_theta0_);
    if (m2_b1_theta0_diff < -tolerance) return true;
    // either greater than or within tolarance
    return false;
  }

protected:

  core::Real m1_m2_Ktheta_;
  core::Real m1_m2_theta0_;
  core::Real m1_b1_Ktheta_;
  core::Real m1_b1_theta0_;
  core::Real m2_b1_Ktheta_;
  core::Real m2_b1_theta0_;

  core::Real tolerance_;
};

} // branch_angle
} // protocols

#endif