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Rosetta
2016.11
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#include <RamaCheck.hh>
Public Member Functions | |
RamaCheck1B () | |
constructor More... | |
RamaCheck1B (RamaCheck1B const &object_to_copy) | |
Copy constructor. More... | |
RamaCheck1B & | operator= (RamaCheck1B const &object_to_copy) |
virtual | ~RamaCheck1B () |
virtual std::string | name () const |
Return "RamaCheck1B". More... | |
virtual RamaCheckBaseOP | clone () const |
Return a pointer to a new, fully configured copy of RamaCheck1B. More... | |
virtual core::Real | compute_rama_score (core::pose::Pose const &pose, core::uint const seqpos, core::Real const phi, core::Real const psi) const |
Compute the Ramachandran score of residue <seqpos> in <pose> with a hypothetical conformation <phi>, <psi>. The score is independent of the identity of the neighboring residues. More... | |
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RamaCheckBase () | |
constructor More... | |
RamaCheckBase (RamaCheckBase const &object_to_copy) | |
Copy constructor. More... | |
RamaCheckBase & | operator= (RamaCheckBase const &object_to_copy) |
virtual | ~RamaCheckBase () |
virtual void | show (std::ostream &output=std::cout) const |
Generate a string representation of RamaCheck for debugging purposes. More... | |
virtual void | parse_my_tag (utility::tag::TagCOP tag) |
core::Real | temperature () const |
Get the "temperature" used for rama score-checking with the Metropolis criterion. More... | |
void | temperature (core::Real input_temperature) |
Set the "temperature" used for rama score-checking with the Metropolis criterion. More... | |
core::Real | max_rama_score_increase () const |
Get the maximum rama score increase allowed during rama score-checking with the Metropolis criterion. More... | |
void | max_rama_score_increase (core::Real input_max_rama_score_increase) |
Set the maximum rama score increase allowed during rama score-checking with the Metropolis criterion. More... | |
void | initialize_starting_rama_scores (core::pose::Pose const &pose) const |
Store the Ramachandran scores of each residue in the supplied pose. More... | |
bool | accept_new_conformation (core::pose::Pose const &pose, core::id::TorsionID const &torsion_id, core::Angle const alpha) const |
Determine whether or not a candidate conformation should be accepted based on the Ramachandran score. More... | |
core::Real | total_net_change_in_rama_score_over_range (core::pose::Pose const &pose, core::uint const first_res, core::uint const last_res) const |
Compute the total net change in Ramachandran score between the initial pose and the current pose from <first_res> to <last_res>. More... | |
core::Real | average_change_in_rama_score_over_range (core::pose::Pose const &pose, core::uint const first_res, core::uint const last_res) const |
Compute the average change in Ramachandran score between the initial pose and the current pose from <first_res> to <last_res>. More... | |
Private Member Functions | |
void | copy_data (RamaCheck1B &to, RamaCheck1B const &from) const |
Private Attributes | |
core::scoring::RamachandranCOP | rama_ |
Additional Inherited Members | |
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static void | register_options () |
Register options with the option system. More... | |
protocols::loops::loop_closure::ccd::RamaCheck1B::RamaCheck1B | ( | ) |
constructor
Initialize RamaCheck1B with a pointer to the Ramachandran potential.
Referenced by clone().
protocols::loops::loop_closure::ccd::RamaCheck1B::RamaCheck1B | ( | RamaCheck1B const & | object_to_copy | ) |
Copy constructor.
References copy_data().
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virtual |
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virtual |
Return a pointer to a new, fully configured copy of RamaCheck1B.
Return a fully configured copy of this instance upcasted to a RamaCheckOP
Implements protocols::loops::loop_closure::ccd::RamaCheckBase.
References RamaCheck1B().
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virtual |
Compute the Ramachandran score of residue <seqpos> in <pose> with a hypothetical conformation <phi>, <psi>. The score is independent of the identity of the neighboring residues.
The neighbor-independent Ramachandran maps are used to compute the score for a residue in the conformation defined by <phi> and <psi>. These values represent the conformation preferences of the residue in its average sequence context.
Implements protocols::loops::loop_closure::ccd::RamaCheckBase.
References core::pose::Pose::aa(), core::chemical::aa_unk, core::conformation::Residue::backbone_aa(), rama_, and core::pose::Pose::residue().
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private |
References rama_.
Referenced by operator=(), and RamaCheck1B().
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Return "RamaCheck1B".
Implements protocols::loops::loop_closure::ccd::RamaCheckBase.
RamaCheck1B & protocols::loops::loop_closure::ccd::RamaCheck1B::operator= | ( | RamaCheck1B const & | object_to_copy | ) |
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private |
Referenced by compute_rama_score(), and copy_data().