Rosetta 3.4
Public Member Functions
protocols::simple_moves::TorsionDOFMover Class Reference

TODO: De-duplicate shared code from RotateJumpAxisMover (angle picking code) More...

#include <TorsionDOFMover.hh>

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List of all members.

Public Member Functions

 TorsionDOFMover ()
 default ctor
 TorsionDOFMover (core::id::AtomID const &atom1, core::id::AtomID const &atom2, core::id::AtomID const &atom3, core::id::AtomID const &atom4)
 constructor for random distribution (just needs torsion)
 TorsionDOFMover (core::id::AtomID const &atom1, core::id::AtomID const &atom2, core::id::AtomID const &atom3, core::id::AtomID const &atom4, core::Angle const upper, core::Angle const lower)
 constructor for range - these angles are in degrees, not radians!
 TorsionDOFMover (core::id::AtomID const &atom1, core::id::AtomID const &atom2, core::id::AtomID const &atom3, core::id::AtomID const &atom4, core::Angle const angle)
 constructor for single value - these angles are in degrees, not radians!
virtual ~TorsionDOFMover ()
virtual void apply (core::pose::Pose &pose)
virtual std::string get_name () const
 Each derived class must specify its name. The class name.
void set_angle_range (core::Angle const upper, core::Angle const lower)
 set range of desired change - on [180, -180) degrees
void get_angle_range (core::Angle &upper, core::Angle &lower) const
 return range of allowed angles
void set_DOF (core::id::AtomID const &atom1, core::id::AtomID const &atom2, core::id::AtomID const &atom3, core::id::AtomID const &atom4)
 change the torsion DOF under consideration
void get_DOF (core::id::AtomID &atom1, core::id::AtomID &atom2, core::id::AtomID &atom3, core::id::AtomID &atom4) const
 return DOF
void check_mmt (bool const setting)
 (de)activate scoring check
bool check_mmt () const
 getter for scoring check
void temp (core::Real const setting)
 set temperature for scoring check
core::Real temp () const
 getter for temperature for scoring check
void tries (core::Size const setting)
 set number of tries
core::Size tries () const
 getter for number of tries

Detailed Description

TODO: De-duplicate shared code from RotateJumpAxisMover (angle picking code)

This mover rotates a specific AtomTree Torsion degree of freedom (any valid 4-body torsion). It can rotate by a fixed amount, within a range, or randomly. Optionally, the mover will attempt to internally score the move with MMTorsionEnergy (similar to check_rama in Small/ShearMover). The mover will print a warning message at apply time if the specified DOF is bad. For now this mover only allows one DOF; if you want to have it consider multiple DOF's that might be a good idea. The DOF is determined by a set of 4 atoms; this allows the mover to check the validity of the DOF. I found it conceptually simpler to think about the 4 atoms involved in the torsion than try to trace DOF_IDs.


Constructor & Destructor Documentation

protocols::simple_moves::TorsionDOFMover::TorsionDOFMover ( )

default ctor

References protocols::moves::Mover::type().

protocols::simple_moves::TorsionDOFMover::TorsionDOFMover ( core::id::AtomID const &  atom1,
core::id::AtomID const &  atom2,
core::id::AtomID const &  atom3,
core::id::AtomID const &  atom4 
)

constructor for random distribution (just needs torsion)

random angle constructor. Magic numbers 180 and -179.9999999... maintain the uniform range. I'm sure there's a better way to get [180, -180) but I can't figure out what it is.

References protocols::moves::Mover::type().

protocols::simple_moves::TorsionDOFMover::TorsionDOFMover ( core::id::AtomID const &  atom1,
core::id::AtomID const &  atom2,
core::id::AtomID const &  atom3,
core::id::AtomID const &  atom4,
core::Angle const  upper,
core::Angle const  lower 
)

constructor for range - these angles are in degrees, not radians!

range of angles constructor - takes DEGREES not RADIANS.

References protocols::moves::Mover::type().

protocols::simple_moves::TorsionDOFMover::TorsionDOFMover ( core::id::AtomID const &  atom1,
core::id::AtomID const &  atom2,
core::id::AtomID const &  atom3,
core::id::AtomID const &  atom4,
core::Angle const  angle 
)

constructor for single value - these angles are in degrees, not radians!

particular angle constructor - takes DEGREES not RADIANS.

References protocols::moves::Mover::type().

protocols::simple_moves::TorsionDOFMover::~TorsionDOFMover ( ) [virtual]

Member Function Documentation

void protocols::simple_moves::TorsionDOFMover::apply ( core::pose::Pose pose) [virtual]
bool protocols::simple_moves::TorsionDOFMover::check_mmt ( ) const [inline]

getter for scoring check

void protocols::simple_moves::TorsionDOFMover::check_mmt ( bool const  setting) [inline]

(de)activate scoring check

void protocols::simple_moves::TorsionDOFMover::get_angle_range ( core::Angle upper,
core::Angle lower 
) const [inline]

return range of allowed angles

void protocols::simple_moves::TorsionDOFMover::get_DOF ( core::id::AtomID atom1,
core::id::AtomID atom2,
core::id::AtomID atom3,
core::id::AtomID atom4 
) const [inline]

return DOF

std::string protocols::simple_moves::TorsionDOFMover::get_name ( ) const [virtual]

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

void protocols::simple_moves::TorsionDOFMover::set_angle_range ( core::Angle const  upper,
core::Angle const  lower 
) [inline]

set range of desired change - on [180, -180) degrees

getters, setters////////////////////////////////////////

void protocols::simple_moves::TorsionDOFMover::set_DOF ( core::id::AtomID const &  atom1,
core::id::AtomID const &  atom2,
core::id::AtomID const &  atom3,
core::id::AtomID const &  atom4 
) [inline]

change the torsion DOF under consideration

core::Real protocols::simple_moves::TorsionDOFMover::temp ( ) const [inline]

getter for temperature for scoring check

void protocols::simple_moves::TorsionDOFMover::temp ( core::Real const  setting) [inline]

set temperature for scoring check

void protocols::simple_moves::TorsionDOFMover::tries ( core::Size const  setting) [inline]

set number of tries

core::Size protocols::simple_moves::TorsionDOFMover::tries ( ) const [inline]

getter for number of tries


The documentation for this class was generated from the following files:
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