Rosetta 3.4
Public Types | Public Member Functions
protocols::simple_moves::ddG Class Reference

#include <ddG.hh>

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List of all members.

Public Types

typedef core::Real Real
typedef core::scoring::ScoreType ScoreType
typedef core::pose::Pose Pose

Public Member Functions

 ddG ()
 ddG (core::scoring::ScoreFunctionCOP scorefxn_in, core::Size const jump=1, bool const symmetry=false)
virtual void apply (Pose &pose)
 a dummy apply so that instantiation of this baseclass would be possible.
void calculate (Pose const &pose)
void symm_ddG (core::pose::Pose const &pose_in)
void no_repack_ddG (core::pose::Pose const &pose_in)
void report_ddG (std::ostream &out) const
Real sum_ddG () const
core::Size rb_jump () const
void rb_jump (core::Size j)
virtual ~ddG ()
protocols::moves::MoverOP fresh_instance () const
 this is like clone(), except it generates a new mover object freshly created with the default ctor. This function _should_ be pure virtual but that would disrupt the code base; MAKE SURE YOU DEFINE IT if you want to have your mover be a protocol handed to the job distributor (august 08 vintage).
protocols::moves::MoverOP clone () const
 clone has to be overridden only if clone invocation is expected.
void parse_my_tag (utility::tag::TagPtr const, protocols::moves::DataMap &, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &)
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.
virtual std::string get_name () const
 Each derived class must specify its name. The class name.
protocols::moves::MoverOP relax_mover () const
void relax_mover (protocols::moves::MoverOP m)

Member Typedef Documentation

Reimplemented from protocols::moves::Mover.


Constructor & Destructor Documentation

protocols::simple_moves::ddG::ddG ( )

Referenced by clone(), and fresh_instance().

protocols::simple_moves::ddG::ddG ( core::scoring::ScoreFunctionCOP  scorefxn_in,
core::Size const  jump = 1,
bool const  symmetry = false 
)
protocols::simple_moves::ddG::~ddG ( ) [virtual]

Member Function Documentation

void protocols::simple_moves::ddG::apply ( Pose ) [virtual]
void protocols::simple_moves::ddG::calculate ( pose::Pose const &  pose_in)
protocols::moves::MoverOP protocols::simple_moves::ddG::clone ( ) const [virtual]

clone has to be overridden only if clone invocation is expected.

clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.

Implements protocols::simple_moves::DesignRepackMover.

References ddG().

protocols::moves::MoverOP protocols::simple_moves::ddG::fresh_instance ( ) const [inline, virtual]

this is like clone(), except it generates a new mover object freshly created with the default ctor. This function _should_ be pure virtual but that would disrupt the code base; MAKE SURE YOU DEFINE IT if you want to have your mover be a protocol handed to the job distributor (august 08 vintage).

fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.

Implements protocols::simple_moves::DesignRepackMover.

References ddG().

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

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

Reimplemented from protocols::simple_moves::DesignRepackMover.

void protocols::simple_moves::ddG::no_repack_ddG ( core::pose::Pose const &  pose_in)

References relax_mover(), and protocols::swa::translate().

Referenced by calculate().

void protocols::simple_moves::ddG::parse_my_tag ( utility::tag::TagPtr const  tag,
protocols::moves::DataMap data,
protocols::filters::Filters_map const &  filters,
protocols::moves::Movers_map const &  movers,
core::pose::Pose const &  pose 
) [virtual]

Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.

Some movers need not be parsed, so we shouldn't stop executions. This, however, calls attention to the lack of this method, which could be due to something as silly as a wrong parameters definition.

Reimplemented from protocols::simple_moves::DesignRepackMover.

References protocols::moves::DataMap::get().

void protocols::simple_moves::ddG::rb_jump ( core::Size  j) [inline]
core::Size protocols::simple_moves::ddG::rb_jump ( ) const [inline]
protocols::moves::MoverOP protocols::simple_moves::ddG::relax_mover ( ) const [inline]
void protocols::simple_moves::ddG::relax_mover ( protocols::moves::MoverOP  m) [inline]
void protocols::simple_moves::ddG::report_ddG ( std::ostream &  out) const

output the ddG values

References sum_ddG().

Referenced by apply(), and protocols::simple_filters::DdgFilter::compute().

Real protocols::simple_moves::ddG::sum_ddG ( ) const
void protocols::simple_moves::ddG::symm_ddG ( core::pose::Pose const &  pose_in)

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