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Rosetta
3.8
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#include <UnfoldedStatePotential.hh>
Public Member Functions | |
UnfoldedStatePotential (std::string const &filename) | |
ctor - calls the function which reads in the database file More... | |
~UnfoldedStatePotential () override | |
void | raw_unfolded_state_energymap (std::string const &aa_name3, scoring::EnergyMap &e) const |
returns the database values for an aa in the unfolded state - these are unweighted values! More... | |
void | pose_raw_unfolded_state_energymap (pose::Pose const &pose, scoring::EnergyMap &e) const |
returns the unweighted unfolded state energy for the whole pose as an emap (i.e. broken up by score type) More... | |
scoring::EnergyMap | get_unfoled_potential_file_weights () const |
returns an emap of the energy method weights specfied in the unfolded energy file More... | |
Private Member Functions | |
void | read_database_file (std::string const &filename) |
Read the amino acid energy file. More... | |
Private Attributes | |
std::map< std::string, scoring::EnergyMap > | unfolded_energy_ |
Unfolded state energies by residue. More... | |
scoring::EnergyMap | unfolded_potential_file_weights_ |
energy method weights listed in the energies file More... | |
core::scoring::UnfoldedStatePotential::UnfoldedStatePotential | ( | std::string const & | filename | ) |
ctor - calls the function which reads in the database file
References read_database_file().
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overridedefault |
scoring::EnergyMap core::scoring::UnfoldedStatePotential::get_unfoled_potential_file_weights | ( | ) | const |
returns an emap of the energy method weights specfied in the unfolded energy file
References unfolded_potential_file_weights_.
void core::scoring::UnfoldedStatePotential::pose_raw_unfolded_state_energymap | ( | pose::Pose const & | pose, |
scoring::EnergyMap & | e | ||
) | const |
returns the unweighted unfolded state energy for the whole pose as an emap (i.e. broken up by score type)
References core::conformation::Residue::is_protein(), core::conformation::Residue::is_RNA(), core::conformation::Residue::name3(), core::pose::Pose::residue(), core::pose::Pose::size(), and unfolded_energy_.
Referenced by protocols::optimize_weights::IterativeOptEDriver::collect_ddG_of_mutation_data().
void core::scoring::UnfoldedStatePotential::raw_unfolded_state_energymap | ( | std::string const & | aa_name3, |
scoring::EnergyMap & | e | ||
) | const |
returns the database values for an aa in the unfolded state - these are unweighted values!
References unfolded_energy_.
Referenced by protocols::optimize_weights::IterativeOptEDriver::get_nat_aa_opte_data(), protocols::optimize_weights::IterativeOptEDriver::output_weighted_unfolded_energies(), and core::scoring::methods::UnfoldedStateEnergy::residue_energy().
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private |
Read the amino acid energy file.
References core::scoring::ScoreTypeManager::is_score_type(), core::scoring::ScoreTypeManager::score_type_from_name(), unfolded_energy_, unfolded_potential_file_weights_, and protocols::hybridization::val.
Referenced by UnfoldedStatePotential().
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private |
Unfolded state energies by residue.
Referenced by pose_raw_unfolded_state_energymap(), raw_unfolded_state_energymap(), and read_database_file().
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private |
energy method weights listed in the energies file
Referenced by get_unfoled_potential_file_weights(), and read_database_file().