Rosetta
2020.11
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#include <RDCSingle.hh>
Public Member Functions | |
RDCSingle () | |
default constructor More... | |
RDCSingle (utility::vector1< std::pair< core::io::nmr::AtomSelection, core::io::nmr::AtomSelection > > const &spinsAB, pose::Pose const &pose, Real const rdc_exp, Real const rdc_err) | |
constructor with arguments More... | |
RDCSingle (RDCSingle const &other) | |
copy constructor More... | |
RDCSingle & | operator= (RDCSingle const &rhs) |
assignment operator More... | |
~RDCSingle () | |
destructor More... | |
utility::json_spirit::Value | serialize () const |
serialize a RDCSingle object to a json_spirit object More... | |
void | deserialize (utility::json_spirit::mObject data) |
deserialize a json_spirit object to a RDCSingle object More... | |
utility::vector1< std::pair < id::AtomID, id::AtomID > > const & | get_spinsAB () const |
Real | get_rdc_exp () const |
Real | get_rdc_err () const |
Real | get_rdc_calc () const |
Real | get_weight () const |
utility::vector1< std::pair < Vector, Vector > > const & | get_atom_derivatives () const |
RDC_TYPE | get_rdc_type () const |
void | set_rdc_exp (Real rdc) |
void | set_rdc_err (Real err) |
void | set_rdc_calc (Real calc) |
void | set_weight (Real weight) |
void | set_atom_derivatives (Size idx, Real fdx, Real fdy, Real fdz) |
void | show (std::ostream &TR) const |
Private Attributes | |
utility::vector1< std::pair < id::AtomID, id::AtomID > > | spinsAB_ |
Real | rdc_exp_ |
Real | rdc_err_ |
Real | rdc_calc_ |
Real | weight_ |
utility::vector1< std::pair < Vector, Vector > > | atom_derivatives_ |
RDC_TYPE | rdc_type_ |
Friends | |
bool | operator== (RDCSingle const &lhs, RDCSingle const &rhs) |
bool | operator!= (RDCSingle const &lhs, RDCSingle const &rhs) |
core::scoring::nmr::rdc::RDCSingle::RDCSingle | ( | ) |
default constructor
core::scoring::nmr::rdc::RDCSingle::RDCSingle | ( | utility::vector1< std::pair< core::io::nmr::AtomSelection, core::io::nmr::AtomSelection > > const & | spinsAB, |
pose::Pose const & | pose, | ||
Real const | rdc_exp, | ||
Real const | rdc_err | ||
) |
constructor with arguments
References atom_derivatives_, core::scoring::nmr::lookup_pseudoprotons(), core::pose::Pose::pdb_info(), rdc_type_, core::scoring::nmr::rdc_type_from_atom_names(), spinsAB_, core::id::to_string(), and core::scoring::nmr::rdc::TR().
core::scoring::nmr::rdc::RDCSingle::RDCSingle | ( | RDCSingle const & | other | ) |
copy constructor
core::scoring::nmr::rdc::RDCSingle::~RDCSingle | ( | ) |
destructor
void core::scoring::nmr::rdc::RDCSingle::deserialize | ( | utility::json_spirit::mObject | data | ) |
deserialize a json_spirit object to a RDCSingle object
References protocols::comparative_modeling::features::A, atom_derivatives_, core::chemical::element::B, core::id::AtomID::deserialize(), rdc_calc_, rdc_err_, rdc_exp_, spinsAB_, and weight_.
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References atom_derivatives_.
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References rdc_type_.
Referenced by core::scoring::nmr::rdc::RDCSingleSet::init_from_rdc_filedata().
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References spinsAB_.
Referenced by core::scoring::nmr::rdc::RDCSingleSet::init_from_rdc_filedata().
utility::json_spirit::Value core::scoring::nmr::rdc::RDCSingle::serialize | ( | ) | const |
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References atom_derivatives_.
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References core::scoring::rdc, and rdc_exp_.
void core::scoring::nmr::rdc::RDCSingle::show | ( | std::ostream & | TR | ) | const |
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Referenced by deserialize(), get_atom_derivatives(), operator=(), RDCSingle(), serialize(), and set_atom_derivatives().
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Referenced by deserialize(), get_rdc_calc(), operator=(), serialize(), and set_rdc_calc().
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Referenced by deserialize(), get_rdc_err(), operator=(), serialize(), set_rdc_err(), and show().
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Referenced by deserialize(), get_rdc_exp(), operator=(), serialize(), set_rdc_exp(), and show().
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Referenced by get_rdc_type(), operator=(), and RDCSingle().
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Referenced by deserialize(), get_spinsAB(), operator=(), core::scoring::nmr::rdc::operator==(), RDCSingle(), serialize(), and show().
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Referenced by deserialize(), get_weight(), operator=(), serialize(), and set_weight().