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Rosetta
2020.11
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#include <FlexBBDesignMeanField.hh>
Public Member Functions | |
FlexBBDesignMeanField (core::Size const option, core::pose::PoseOPs &poses, utility::vector1< core::pack::task::PackerTaskOP > tasks, core::scoring::ScoreFunctionOP scfxn) | |
FlexBBDesignMeanField (core::Size const option, core::pose::PoseOPs &poses, utility::vector1< core::pack::task::PackerTaskOP > tasks, core::scoring::ScoreFunctionOP scfxn, core::Real lambda_mem, core::Real tolerance, core::Real temp, core::Real threshold) | |
~FlexBBDesignMeanField () override | |
Destructor. More... | |
void | show (std::ostream &output=std::cout) const |
Generate string representation of FlexBBDesignMeanField for debugging purposes. More... | |
void | process () override |
overrides process() method in FlexBBMeanField to init AAMatrix for each rot_matrix and average them together More... | |
void | delete_pose (core::Size pose_ind) override |
deletes a pose from the list of poses More... | |
void | calc_bb_boltz_probs () override |
overrides FlexBBMeanField::calc_bb_boltz_probs to filter out bb_boltz_probs that aren't designable More... | |
AAMatrixCOP | aa_matrix () const |
returns averaged AAMatrix More... | |
void | calc_exp_value_aa_matrix () |
calculates expected value (averaged) AAMatrix More... | |
utility::vector1< AAMatrix > const & | aa_matrices () const |
returns a const vector of the AAMatrices constructed from each pose More... | |
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FlexBBMeanField (core::Size const option, core::pose::PoseOPs &poses, utility::vector1< core::pack::task::PackerTaskOP > tasks, core::scoring::ScoreFunctionOP scfxn) | |
FlexBBMeanField (core::Size const option, core::pose::PoseOPs &poses, utility::vector1< core::pack::task::PackerTaskOP > tasks, core::scoring::ScoreFunctionOP scfxn, core::Real lambda_mem, core::Real tolerance, core::Real temp, core::Real threshold) | |
~FlexBBMeanField () override | |
Destructor. More... | |
void | show (std::ostream &output=std::cout) const |
Generate string representation of FlexBBMeanField for debugging purposes. More... | |
void | process () override |
overrides process() method in MeanField to add convergence step for each pose and averaging step for all rot_matrices_ More... | |
void | delete_pose (core::Size pose_ind) override |
deletes a pose from the list of poses More... | |
RotMatrixCOP | rot_matrix () const override |
returns the expected (averaged) RotMatrix (exp_rot_matrix_) More... | |
jagged_array< core::Real > | energy_matrix () const |
returns the expected (averaged) EnergyMatrix (exp_energy_matrix_) More... | |
void | renumber_rotamers () |
renumbers rotamers with a backbone-independent rotamer numbering scheme More... | |
void | calc_exp_value_rot_matrix () |
calculate expected (averaged) RotMatrix More... | |
jagged_array< core::Real > & | bb_boltz_probs () |
used by derived classes for write-access to bb_boltz_probs_ More... | |
utility::vector1< jagged_array < core::Real > > const & | bb_boltz_probs_per_aa () |
utility::vector1< RotMatrix > const & | rot_matrices () const |
returns const references to the utility vector of rot_matrices representing each pose in the backbone ensemble More... | |
utility::vector1< jagged_array < core::Real > > const & | energy_matrices () const |
returns const references to the utility vector of energy_matrices representing each pose in the backbone ensemble More... | |
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MeanField (core::Size const option, core::pose::PoseOPs &poses, utility::vector1< core::pack::task::PackerTaskOP > const &tasks, core::scoring::ScoreFunctionOP scfxn) | |
MeanField (core::Size const option, core::pose::PoseOPs &poses, utility::vector1< core::pack::task::PackerTaskOP > const &tasks, core::scoring::ScoreFunctionOP scfxn, core::Real lambda_mem, core::Real tolerance, core::Real temp, core::Real threshold) | |
~MeanField () override | |
Destructor. More... | |
void | show (std::ostream &output=std::cout) const |
Generate string representation of MeanField for debugging purposes. More... | |
void | converge () |
tries to converge to a final RotMatrix More... | |
void | build_rot_matrix_for_pose (core::Size pose_ind) |
build a RotMatrix for a specific pose in poses_ More... | |
RotMatrixCOP | alt_rot_matrix () const |
returns const pointer to alternate RotMatrix More... | |
jagged_array< core::Real > const & | energies_matrix () const |
returns const reference to energies_matrix More... | |
core::Real | lambda_memory () const |
get lambda memory, used in convergence process More... | |
core::Real | tolerance () const |
get tolerance, used to determine if converged More... | |
core::Real | temperature () const |
get temperature (kT) More... | |
core::Real | threshold () const |
get threshold More... | |
core::Real | init_option () const |
get init option (used to initialize RotMatrix) More... | |
core::Size | num_poses () const |
get number of poses More... | |
core::Size | num_packed () const |
get number of residues that are packable More... | |
Private Member Functions | |
FlexBBDesignMeanField () | |
no default constructor, uncopyable More... | |
FlexBBDesignMeanField (FlexBBDesignMeanField const &object_to_copy) | |
FlexBBDesignMeanField & | operator= (FlexBBDesignMeanField const &object_to_copy) |
Private Attributes | |
utility::vector1< AAMatrix > | aa_matrices_ |
AAMatrixOP | exp_aa_matrix_ |
Friends | |
std::ostream & | operator<< (std::ostream &output, FlexBBDesignMeanField const &object_to_output) |
Insertion operator (overloaded so that FlexBBDesignMeanField can be "printed" in PyRosetta). More... | |
Additional Inherited Members | |
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jagged_array< core::Real > | bb_boltz_probs_ |
utility::vector1< jagged_array < core::Real > > | bb_boltz_probs_per_aa_ |
protocols::mean_field::FlexBBDesignMeanField::FlexBBDesignMeanField | ( | core::Size const | option, |
core::pose::PoseOPs & | poses, | ||
utility::vector1< core::pack::task::PackerTaskOP > | tasks, | ||
core::scoring::ScoreFunctionOP | scfxn | ||
) |
References aa_matrices_.
protocols::mean_field::FlexBBDesignMeanField::FlexBBDesignMeanField | ( | core::Size const | option, |
core::pose::PoseOPs & | poses, | ||
utility::vector1< core::pack::task::PackerTaskOP > | tasks, | ||
core::scoring::ScoreFunctionOP | scfxn, | ||
core::Real | lambda_mem, | ||
core::Real | tolerance, | ||
core::Real | temp, | ||
core::Real | threshold | ||
) |
References aa_matrices_.
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overridedefault |
Destructor.
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private |
no default constructor, uncopyable
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private |
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inline |
returns a const vector of the AAMatrices constructed from each pose
References aa_matrices_.
Referenced by protocols::mean_field::GenMeanFieldMover::report_aa_matrix().
AAMatrixCOP protocols::mean_field::FlexBBDesignMeanField::aa_matrix | ( | ) | const |
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overridevirtual |
overrides FlexBBMeanField::calc_bb_boltz_probs to filter out bb_boltz_probs that aren't designable
erases bb_boltz_probs_ for positions that aren't designed
Reimplemented from protocols::mean_field::FlexBBMeanField.
References protocols::mean_field::FlexBBMeanField::bb_boltz_probs(), protocols::mean_field::FlexBBMeanField::bb_boltz_probs_per_aa_, protocols::mean_field::FlexBBMeanField::calc_bb_boltz_probs(), and protocols::mean_field::FlexBBMeanField::rot_matrices().
void protocols::mean_field::FlexBBDesignMeanField::calc_exp_value_aa_matrix | ( | ) |
calculates expected value (averaged) AAMatrix
calculate "expected value" or averaged AAMatrix
weight each position-backbone-aa probability by the Boltzmann probability of that backbone occurring for that position
and then sum them up across all backbones for that position
References protocols::cluster::calibur::aa, aa_matrices_, protocols::mean_field::FlexBBMeanField::bb_boltz_probs(), and exp_aa_matrix_.
Referenced by process().
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overridevirtual |
deletes a pose from the list of poses
resizes the aa_matrices_ vector to allow for the deleted pose
Reimplemented from protocols::mean_field::MeanField.
References aa_matrices_, protocols::mean_field::FlexBBMeanField::delete_pose(), and protocols::mean_field::MeanField::num_poses().
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private |
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overridevirtual |
overrides process() method in FlexBBMeanField to init AAMatrix for each rot_matrix and average them together
to implement for design adds step to calculate AAMatrixs
Reimplemented from protocols::mean_field::MeanField.
References aa_matrices_, calc_exp_value_aa_matrix(), protocols::mean_field::FlexBBMeanField::energy_matrices(), protocols::mean_field::MeanField::num_poses(), protocols::mean_field::FlexBBMeanField::process(), protocols::mean_field::FlexBBMeanField::rot_matrices(), and protocols::mean_field::MeanField::temperature().
void protocols::mean_field::FlexBBDesignMeanField::show | ( | std::ostream & | output = std::cout | ) | const |
Generate string representation of FlexBBDesignMeanField for debugging purposes.
References aa_matrix(), and protocols::mean_field::FlexBBMeanField::rot_matrix().
Referenced by protocols::mean_field::operator<<().
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friend |
Insertion operator (overloaded so that FlexBBDesignMeanField can be "printed" in PyRosetta).
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private |
Referenced by aa_matrices(), calc_exp_value_aa_matrix(), delete_pose(), FlexBBDesignMeanField(), and process().
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private |
Referenced by aa_matrix(), and calc_exp_value_aa_matrix().