Rosetta
2020.11
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Create a TaskFactory or individual TaskOperations based on a set of options These options are mainly for per-CDR and per-framework control of sequence design. More...
#include <AntibodySeqDesignTFCreator.hh>
Public Member Functions | |
AntibodySeqDesignTFCreator (AntibodyInfoCOP ab_info, bool force_north_paper_db=false) | |
Constructor with default set of options. You probably do not want this! More... | |
AntibodySeqDesignTFCreator (AntibodyInfoCOP ab_info, utility::vector1< CDRSeqDesignOptionsOP > const design_options, bool force_north_paper_db=false, core::Size stem_size=2) | |
Constructor with a CDRSeqDesignOptionsOP for each CDR. More... | |
AntibodySeqDesignTFCreatorOP | clone () const |
void | set_cdr_design_options (CDRNameEnum cdr, CDRSeqDesignOptionsCOP design_options) |
Set design options for single CDR. More... | |
void | set_cdr_design_options (utility::vector1< CDRSeqDesignOptionsOP > const design_options) |
Set design options for All CDRs. More... | |
utility::vector1 < CDRSeqDesignOptionsOP > | get_cdr_design_options () |
Get modifiable options. More... | |
CDRSeqDesignOptionsOP | get_cdr_design_options (CDRNameEnum cdr) |
Get modifiable options. More... | |
void | design_antigen (bool antigen_design) |
Normally, we do not want to design the antigen residues - but perhaps someday we will. If False, turn design off for the antigen for any TF creation. More... | |
void | design_framework (bool framework_design) |
Design any framework residues included in the task. Default True. If False, turn design off for the framework for any TF creation. More... | |
core::pack::task::TaskFactoryOP | generate_tf_seq_design (core::pose::Pose const &pose, bool disable_non_designing_cdrs=false) |
Create the FULL TaskFactory for antibody sequence design. There are no limits to repacking or design - AKA NO RestrictToLoops. Optionally disable framework residues for design Optionally disable antigen residues for design. Optionally disable framework conservative residues -> Combine with other Tasks for general design requirements. More... | |
core::pack::task::TaskFactoryOP | generate_tf_seq_design_graft_design (core::pose::Pose const &pose, CDRNameEnum cdr, utility::vector1< bool >const &neighbor_cdr_min) |
Create the TaskFactory used for sequence design during the GraftDesign stage. This limits design to the passed CDR, optionally designing neighbor CDRs specified in options and included in min. More... | |
task_operations::AddCDRProfilesOperationOP | generate_task_op_cdr_profiles (core::pose::Pose const &pose) |
Explicitly Generate a TF for framework-optimization only based design. This will only design neighboring framework residues of the grafted CDR. It will ignore the CDRs set to design in the SeqDesign options. More... | |
protocols::simple_task_operations::RestrictToLoopsAndNeighborsOP | generate_task_op_cdr_design (core::pose::Pose const &pose, bool design_neighbors=true) const |
Create a TaskOp to limit Packing and Design to only CDR loops with design on. Use neighbor distance. More... | |
protocols::simple_task_operations::RestrictToLoopsAndNeighborsOP | generate_task_op_cdr_design (core::pose::Pose const &pose, utility::vector1< bool > cdrs, bool design_neighbors=true) const |
Create a TaskOp for only CDR loops set to True in the boolean vector. More... | |
protocols::simple_task_operations::RestrictToLoopsAndNeighborsOP | generate_task_op_all_cdr_design (core::pose::Pose const &pose, bool design_neighbors=true) const |
Create a TaskOp to limit Packing and Design to CDR loops and neighbors. More... | |
void | disable_design_for_non_designing_cdrs (core::pack::task::TaskFactoryOP tf, const core::pose::Pose &pose) |
Some helper functions. More... | |
void | disable_proline_design (core::pack::task::TaskFactoryOP tf, const core::pose::Pose &pose) const |
void | disable_disallowed_aa (core::pack::task::TaskFactoryOP tf, const core::pose::Pose &pose) const |
void | neighbor_detection_dis (core::Real const neighbor_distance) |
Create a TaskOp for profile-based design of CDRs according to SeqDesign options. More... | |
void | design_proline (bool const setting) |
Keep proline fixed for design. If using profile design, this should not really come into play. More... | |
void | set_design_framework_conservative (bool design_framework_conservative) |
Use the Conservative Design TaskOP if designing Framework residues. Default true. Recommended. More... | |
void | set_design_framework_conserved_res (bool design_framework_conserved_res) |
Enable design of 100% conserved framework positions during TF generation. Default false. Will be expanded. More... | |
void | set_zero_prob_weight_at (core::Real const weight) |
Use these weights during probabilistic design for data that is normally zero. More... | |
void | set_probability_data_cutoff (core::Size const cutoff) |
Use conservative mutations (or alternative method) instead of using cluster sequence probabilities for design if the number of sequences in the particular CDR's cluster probability data is lower than this cutoff. Default is 10. This is why we try and stay in type 1 lengths during graft. More... | |
void | set_design_H3_stem (bool design_H3_stem) |
Enable design of the first 2 and last 3 residues of the H3 loop. These are off by default as to help hinder the transition from extended to kinked and vice versa during sequence design. More... | |
void | set_no_probability (bool no_probability) |
Set to sample all available AAs per position instead of sampling based on weights. More... | |
Private Member Functions | |
void | setup_default_options () |
void | read_command_line_options () |
protocols::loops::LoopsOP | get_design_cdr_loops (core::pose::Pose const &pose, core::Size stem_size=0) const |
Get a LoopsOP for CDRs set to design. More... | |
protocols::loops::LoopsOP | get_design_cdr_loops_with_stem (core::pose::Pose const &pose) const |
Explicitly get design cdr loops with stem. More... | |
protocols::task_operations::ConservativeDesignOperationOP | get_framework_conservative_op (core::pose::Pose const &pose) |
protocols::simple_task_operations::RestrictToLoopsAndNeighborsOP | get_general_loop_task_op (protocols::loops::LoopsOP loops, bool design_neighbors=true) const |
void | add_extra_restrict_operations (core::pack::task::TaskFactoryOP tf, const core::pose::Pose &pose) const |
Add restrictions for non-CDR positions and residue types according to options. More... | |
Private Attributes | |
utility::pointer::DeepCopyOP < AntibodyInfo const > | ab_info_ |
utility::vector1 < utility::pointer::DeepCopyOP < CDRSeqDesignOptions > > | cdr_design_options_ |
core::Real | zero_prob_weight_ |
core::Real | neighbor_dis_ |
core::Size | prob_cutoff_ |
core::Size | profile_picking_rounds_ |
core::Size | stem_size_ |
bool | design_proline_ |
bool | design_antigen_ |
bool | design_framework_ |
bool | design_framework_conservative_ |
bool | design_framework_conserved_res_ |
bool | design_h3_stem_ |
bool | force_north_paper_db_ |
utility::vector1< bool > | no_data_cdrs_ |
bool | use_outliers_ |
bool | no_probability_ = false |
Create a TaskFactory or individual TaskOperations based on a set of options These options are mainly for per-CDR and per-framework control of sequence design.
protocols::antibody::design::AntibodySeqDesignTFCreator::AntibodySeqDesignTFCreator | ( | AntibodyInfoCOP | ab_info, |
bool | force_north_paper_db = false |
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Constructor with default set of options. You probably do not want this!
References read_command_line_options(), setup_default_options(), and stem_size_.
protocols::antibody::design::AntibodySeqDesignTFCreator::AntibodySeqDesignTFCreator | ( | AntibodyInfoCOP | ab_info, |
utility::vector1< CDRSeqDesignOptionsOP > const | design_options, | ||
bool | force_north_paper_db = false , |
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core::Size | stem_size = 2 |
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Constructor with a CDRSeqDesignOptionsOP for each CDR.
References cdr_design_options_, read_command_line_options(), and setup_default_options().
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Add restrictions for non-CDR positions and residue types according to options.
References ab_info_, protocols::antibody::antigen_region, design_antigen_, design_framework_, design_framework_conserved_res_, design_h3_stem_, design_proline_, protocols::antibody::design::disable_conserved_framework_positions(), protocols::antibody::design::disable_design_region(), disable_disallowed_aa(), protocols::antibody::design::disable_h3_stem_positions(), disable_proline_design(), and protocols::antibody::framework_region.
Referenced by generate_tf_seq_design(), and generate_tf_seq_design_graft_design().
AntibodySeqDesignTFCreatorOP protocols::antibody::design::AntibodySeqDesignTFCreator::clone | ( | ) | const |
void protocols::antibody::design::AntibodySeqDesignTFCreator::design_antigen | ( | bool | antigen_design | ) |
Normally, we do not want to design the antigen residues - but perhaps someday we will. If False, turn design off for the antigen for any TF creation.
References design_antigen_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::design_framework | ( | bool | framework_design | ) |
Design any framework residues included in the task. Default True. If False, turn design off for the framework for any TF creation.
References design_framework_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::design_proline | ( | bool const | setting | ) |
Keep proline fixed for design. If using profile design, this should not really come into play.
References design_proline_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::disable_design_for_non_designing_cdrs | ( | core::pack::task::TaskFactoryOP | tf, |
const core::pose::Pose & | pose | ||
) |
Some helper functions.
Turns off CDRs for design that are set to off.
References ab_info_, cdr_design_options_, and protocols::antibody::design::disable_design_cdr().
Referenced by generate_tf_seq_design().
void protocols::antibody::design::AntibodySeqDesignTFCreator::disable_disallowed_aa | ( | core::pack::task::TaskFactoryOP | tf, |
const core::pose::Pose & | pose | ||
) | const |
References core::chemical::aa_from_one_or_three(), ab_info_, cdr_design_options_, core::chemical::name_from_aa(), and protocols::antibody::TR().
Referenced by add_extra_restrict_operations().
void protocols::antibody::design::AntibodySeqDesignTFCreator::disable_proline_design | ( | core::pack::task::TaskFactoryOP | tf, |
const core::pose::Pose & | pose | ||
) | const |
References core::conformation::Residue::aa(), core::chemical::aa_pro, core::pose::Pose::residue(), and core::pose::Pose::size().
Referenced by add_extra_restrict_operations().
protocols::simple_task_operations::RestrictToLoopsAndNeighborsOP protocols::antibody::design::AntibodySeqDesignTFCreator::generate_task_op_all_cdr_design | ( | core::pose::Pose const & | pose, |
bool | design_neighbors = true |
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) | const |
Create a TaskOp to limit Packing and Design to CDR loops and neighbors.
References ab_info_, get_general_loop_task_op(), and stem_size_.
protocols::simple_task_operations::RestrictToLoopsAndNeighborsOP protocols::antibody::design::AntibodySeqDesignTFCreator::generate_task_op_cdr_design | ( | core::pose::Pose const & | pose, |
bool | design_neighbors = true |
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) | const |
Create a TaskOp to limit Packing and Design to only CDR loops with design on. Use neighbor distance.
References get_design_cdr_loops(), and get_general_loop_task_op().
Referenced by generate_tf_seq_design_graft_design().
protocols::simple_task_operations::RestrictToLoopsAndNeighborsOP protocols::antibody::design::AntibodySeqDesignTFCreator::generate_task_op_cdr_design | ( | core::pose::Pose const & | pose, |
utility::vector1< bool > | cdrs, | ||
bool | design_neighbors = true |
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) | const |
Create a TaskOp for only CDR loops set to True in the boolean vector.
References ab_info_, get_general_loop_task_op(), and stem_size_.
AddCDRProfilesOperationOP protocols::antibody::design::AntibodySeqDesignTFCreator::generate_task_op_cdr_profiles | ( | core::pose::Pose const & | pose | ) |
Explicitly Generate a TF for framework-optimization only based design. This will only design neighboring framework residues of the grafted CDR. It will ignore the CDRs set to design in the SeqDesign options.
Setup the CDRProfilesOperation and conservative/basic design according to primary and fallback strategies and which CDRs are set to design. Pre-load the data
References ab_info_, cdr_design_options_, force_north_paper_db_, no_probability_, prob_cutoff_, profile_picking_rounds_, use_outliers_, and zero_prob_weight_.
Referenced by generate_tf_seq_design(), and generate_tf_seq_design_graft_design().
core::pack::task::TaskFactoryOP protocols::antibody::design::AntibodySeqDesignTFCreator::generate_tf_seq_design | ( | core::pose::Pose const & | pose, |
bool | disable_non_designing_cdrs = false |
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Create the FULL TaskFactory for antibody sequence design. There are no limits to repacking or design - AKA NO RestrictToLoops. Optionally disable framework residues for design Optionally disable antigen residues for design. Optionally disable framework conservative residues -> Combine with other Tasks for general design requirements.
References add_extra_restrict_operations(), design_framework_conservative_, disable_design_for_non_designing_cdrs(), generate_task_op_cdr_profiles(), and get_framework_conservative_op().
core::pack::task::TaskFactoryOP protocols::antibody::design::AntibodySeqDesignTFCreator::generate_tf_seq_design_graft_design | ( | core::pose::Pose const & | pose, |
CDRNameEnum | cdr, | ||
utility::vector1< bool >const & | neighbor_cdr_min | ||
) |
Create the TaskFactory used for sequence design during the GraftDesign stage. This limits design to the passed CDR, optionally designing neighbor CDRs specified in options and included in min.
Basically will create a TF including CDRs you are minimizing and any neighbors. It will then use settings in your Options classes and class settings such as framework or antigen design to create the TF, disabling CDRs that are not allowed to design as well as framework or antigen regions.
Optionally design any neighbor framework residues Optionally design any neighbor antigen residues Optionally disable framework conservative residues
References ab_info_, add_extra_restrict_operations(), cdr_design_options_, protocols::antibody::CDRNameEnum_proto_total, design_framework_, design_framework_conservative_, protocols::antibody::design::disable_design_cdr(), generate_task_op_cdr_design(), generate_task_op_cdr_profiles(), and get_framework_conservative_op().
utility::vector1< CDRSeqDesignOptionsOP > protocols::antibody::design::AntibodySeqDesignTFCreator::get_cdr_design_options | ( | ) |
Get modifiable options.
References cdr_design_options_.
CDRSeqDesignOptionsOP protocols::antibody::design::AntibodySeqDesignTFCreator::get_cdr_design_options | ( | CDRNameEnum | cdr | ) |
Get modifiable options.
References cdr_design_options_.
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Get a LoopsOP for CDRs set to design.
References ab_info_, cdr_design_options_, protocols::antibody::CDRNameEnum_proto_total, protocols::antibody::get_cdr_loops(), and protocols::antibody::TR().
Referenced by generate_task_op_cdr_design(), and get_design_cdr_loops_with_stem().
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Explicitly get design cdr loops with stem.
References get_design_cdr_loops(), and stem_size_.
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References ab_info_, protocols::antibody::framework_region, protocols::antibody::design::get_native_sequence(), protocols::antibody::design::has_native_sequence(), core::pose::Pose::size(), and protocols::antibody::TR().
Referenced by generate_tf_seq_design(), and generate_tf_seq_design_graft_design().
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References neighbor_dis_.
Referenced by generate_task_op_all_cdr_design(), and generate_task_op_cdr_design().
void protocols::antibody::design::AntibodySeqDesignTFCreator::neighbor_detection_dis | ( | core::Real const | neighbor_distance | ) |
Create a TaskOp for profile-based design of CDRs according to SeqDesign options.
Create a TaskOp for conservative-based design of CDRs according to SeqDesign options. Repack neighbors of CDR's being designed within this distance.
References neighbor_dis_.
Referenced by read_command_line_options().
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References design_antigen_, design_framework_, design_framework_conservative_, design_framework_conserved_res_, design_h3_stem_, neighbor_detection_dis(), no_probability_, profile_picking_rounds_, set_probability_data_cutoff(), use_outliers_, and zero_prob_weight_.
Referenced by AntibodySeqDesignTFCreator().
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_cdr_design_options | ( | CDRNameEnum | cdr, |
CDRSeqDesignOptionsCOP | design_options | ||
) |
Set design options for single CDR.
References ab_info_, and cdr_design_options_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_cdr_design_options | ( | utility::vector1< CDRSeqDesignOptionsOP > const | design_options | ) |
Set design options for All CDRs.
References ab_info_, and cdr_design_options_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_design_framework_conservative | ( | bool | design_framework_conservative | ) |
Use the Conservative Design TaskOP if designing Framework residues. Default true. Recommended.
References design_framework_conservative_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_design_framework_conserved_res | ( | bool | design_framework_conserved_res | ) |
Enable design of 100% conserved framework positions during TF generation. Default false. Will be expanded.
References design_framework_conserved_res_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_design_H3_stem | ( | bool | design_H3_stem | ) |
Enable design of the first 2 and last 3 residues of the H3 loop. These are off by default as to help hinder the transition from extended to kinked and vice versa during sequence design.
References design_h3_stem_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_no_probability | ( | bool | no_probability | ) |
Set to sample all available AAs per position instead of sampling based on weights.
Set to sample all available AAs per position at a weight of 1.0 instead of sampling based on weights.
References no_probability_.
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_probability_data_cutoff | ( | core::Size const | cutoff | ) |
Use conservative mutations (or alternative method) instead of using cluster sequence probabilities for design if the number of sequences in the particular CDR's cluster probability data is lower than this cutoff. Default is 10. This is why we try and stay in type 1 lengths during graft.
References prob_cutoff_.
Referenced by read_command_line_options().
void protocols::antibody::design::AntibodySeqDesignTFCreator::set_zero_prob_weight_at | ( | core::Real const | weight | ) |
Use these weights during probabilistic design for data that is normally zero.
References zero_prob_weight_.
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References ab_info_, cdr_design_options_, design_antigen_, design_framework_, design_proline_, and no_data_cdrs_.
Referenced by AntibodySeqDesignTFCreator().
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Referenced by add_extra_restrict_operations(), disable_design_for_non_designing_cdrs(), disable_disallowed_aa(), generate_task_op_all_cdr_design(), generate_task_op_cdr_design(), generate_task_op_cdr_profiles(), generate_tf_seq_design_graft_design(), get_design_cdr_loops(), get_framework_conservative_op(), set_cdr_design_options(), and setup_default_options().
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Referenced by add_extra_restrict_operations(), design_antigen(), read_command_line_options(), and setup_default_options().
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Referenced by add_extra_restrict_operations(), read_command_line_options(), and set_design_H3_stem().
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Referenced by add_extra_restrict_operations(), design_proline(), and setup_default_options().
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Referenced by generate_task_op_cdr_profiles().
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Referenced by get_general_loop_task_op(), and neighbor_detection_dis().
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Referenced by setup_default_options().
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Referenced by generate_task_op_cdr_profiles(), read_command_line_options(), and set_no_probability().
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Referenced by generate_task_op_cdr_profiles(), and set_probability_data_cutoff().
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Referenced by generate_task_op_cdr_profiles(), and read_command_line_options().
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Referenced by generate_task_op_cdr_profiles(), and read_command_line_options().
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Referenced by generate_task_op_cdr_profiles(), read_command_line_options(), and set_zero_prob_weight_at().