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Rosetta
2020.50
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#include <MMBondAngleResidueTypeParamSet.hh>
Public Member Functions | |
MMBondAngleResidueTypeParamSet () | |
ctor More... | |
MMBondAngleLibrary const * | mm_bondangle_library () const |
get bond angle library for newly created ResidueTypeParam objects More... | |
void | mm_bondangle_library (MMBondAngleLibrary const *value) |
set bond angle library for newly created ResidueTypeParam objects More... | |
bool | use_residue_type_theta0 () const |
get use of ResidueType theta0 in newly created ResidueTypeParam objects More... | |
void | use_residue_type_theta0 (bool value) |
set use of ResidueType theta0 in newly created ResidueTypeParam objects More... | |
utility::vector1< std::string > const & | central_atoms_to_score () const |
get central atoms to score in newly created ResidueTypeParam objects More... | |
void | central_atoms_to_score (utility::vector1< std::string > const &value) |
set central atoms to score in newly created ResidueTypeParam objects More... | |
MMBondAngleResidueTypeParam const & | get (core::chemical::ResidueType const &residue_type) |
lookup a param object for a given ResidueType More... | |
MMBondAngleResidueTypeParam const * | get (core::chemical::ResidueType const &residue_type) const |
lookup a param object for a given ResidueType, does not auto-create More... | |
void | lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, core::Real &Ktheta, core::Real &theta0) |
lookup Ktheta and theta0 for any bond angle in a conformation More... | |
void | lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, core::Real &Ktheta, core::Real &theta0) const |
lookup Ktheta and theta0 for any bond angle in a conformation More... | |
Private Member Functions | |
void | lookup (core::conformation::Conformation const &conformation, core::id::AtomID const &atomid1, core::id::AtomID const &atomid2, core::id::AtomID const &atomid3, MMBondAngleResidueTypeParam const &residue_type_param, core::Real &Ktheta, core::Real &theta0) const |
lookup Ktheta and theta0 for any bond angle in a conformation More... | |
Private Attributes | |
MMBondAngleLibrary const * | mm_bondangle_library_ |
bond angle library for deriving new ResidueTypeParam objects More... | |
bool | use_residue_type_theta0_ |
use ResidueType defined theta0 in newly created ResidueTypeParam objects More... | |
utility::vector1< std::string > | central_atoms_to_score_ |
only score certain central atoms in newly created ResidueTypeParam objects More... | |
std::map< std::string, MMBondAngleResidueTypeParam > | reside_type_param_map_ |
mapping from ResidueType name to ResidueTypeParam More... | |
core::scoring::mm::MMBondAngleResidueTypeParamSet::MMBondAngleResidueTypeParamSet | ( | ) |
ctor
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inline |
get central atoms to score in newly created ResidueTypeParam objects
References central_atoms_to_score_.
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inline |
set central atoms to score in newly created ResidueTypeParam objects
References central_atoms_to_score_.
MMBondAngleResidueTypeParam const & core::scoring::mm::MMBondAngleResidueTypeParamSet::get | ( | core::chemical::ResidueType const & | residue_type | ) |
lookup a param object for a given ResidueType
References central_atoms_to_score_, core::scoring::mm::MMBondAngleResidueTypeParam::init(), mm_bondangle_library_, core::chemical::ResidueTypeBase::name(), reside_type_param_map_, and use_residue_type_theta0_.
MMBondAngleResidueTypeParam const * core::scoring::mm::MMBondAngleResidueTypeParamSet::get | ( | core::chemical::ResidueType const & | residue_type | ) | const |
lookup a param object for a given ResidueType, does not auto-create
References core::chemical::ResidueTypeBase::name(), and reside_type_param_map_.
void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup | ( | core::conformation::Conformation const & | conformation, |
core::id::AtomID const & | atomid1, | ||
core::id::AtomID const & | atomid2, | ||
core::id::AtomID const & | atomid3, | ||
core::Real & | Ktheta, | ||
core::Real & | theta0 | ||
) |
lookup Ktheta and theta0 for any bond angle in a conformation
References core::conformation::Conformation::residue_type(), and core::id::AtomID::rsd().
Referenced by lookup().
void core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup | ( | core::conformation::Conformation const & | conformation, |
core::id::AtomID const & | atomid1, | ||
core::id::AtomID const & | atomid2, | ||
core::id::AtomID const & | atomid3, | ||
core::Real & | Ktheta, | ||
core::Real & | theta0 | ||
) | const |
lookup Ktheta and theta0 for any bond angle in a conformation
References central_atoms_to_score_, core::scoring::mm::MMBondAngleResidueTypeParam::init(), lookup(), mm_bondangle_library_, core::conformation::Conformation::residue_type(), core::id::AtomID::rsd(), and use_residue_type_theta0_.
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private |
lookup Ktheta and theta0 for any bond angle in a conformation
References core::id::AtomID::atomno(), core::scoring::mm::MMBondAngleResidueTypeParam::bondangle_index(), core::scoring::mm::MMBondAngleResidueTypeParam::connection_index(), core::scoring::mm::connection_indices(), core::scoring::mm::MMBondAngleResidueTypeParam::connection_theta0(), core::scoring::mm::MMBondAngleResidueTypeParam::connection_use_theta0(), core::scoring::mm::MMBondAngleResidueTypeParam::Ktheta(), core::scoring::mm::MMBondAngleLibrary::lookup(), mm_bondangle_library_, core::conformation::Conformation::residue(), core::conformation::Conformation::residue_type(), core::id::AtomID::rsd(), and core::scoring::mm::MMBondAngleResidueTypeParam::theta0().
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inline |
get bond angle library for newly created ResidueTypeParam objects
References mm_bondangle_library_.
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inline |
set bond angle library for newly created ResidueTypeParam objects
References mm_bondangle_library_.
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inline |
get use of ResidueType theta0 in newly created ResidueTypeParam objects
References use_residue_type_theta0_.
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inline |
set use of ResidueType theta0 in newly created ResidueTypeParam objects
References use_residue_type_theta0_.
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private |
only score certain central atoms in newly created ResidueTypeParam objects
Referenced by central_atoms_to_score(), get(), and lookup().
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private |
bond angle library for deriving new ResidueTypeParam objects
Referenced by get(), lookup(), and mm_bondangle_library().
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private |
mapping from ResidueType name to ResidueTypeParam
Referenced by get().
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private |
use ResidueType defined theta0 in newly created ResidueTypeParam objects
Referenced by get(), lookup(), and use_residue_type_theta0().