conf Struct Reference

#include <conf.h>

Public Member Functions
	conf ()
	conf (const conf_size &s)
void	set_to_null ()
void	increment (const change &c, fl factor)
bool	internal_too_close (const conf &c, fl torsions_cutoff) const
bool	external_too_close (const conf &c, const scale &cutoff) const
bool	too_close (const conf &c, const scale &cutoff) const
void	generate_internal (fl torsion_spread, fl rp, const conf *rs, rng &generator)
void	generate_external (const scale &spread, fl rp, const conf *rs, rng &generator)
void	randomize (const vec &corner1, const vec &corner2, rng &generator)
void	print () const

Public Attributes
std::vector< ligand_conf >	ligands
std::vector< residue_conf >	flex

Private Member Functions
template<class Archive >
void	serialize (Archive &ar, const unsigned version)

Friends
class	boost::serialization::access

Constructor & Destructor Documentation

conf::conf ( )

inline

conf::conf ( const conf_size &  s )

inline

References conf_size::flex, flex, conf_size::ligands, ligands, and VINA_FOR_IN.

Member Function Documentation

void conf::set_to_null ( )

inline

References flex, ligands, and VINA_FOR_IN.

Referenced by model::get_initial_conf().

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void conf::increment ( const change &  c, fl  factor  )

inline

References change::flex, flex, change::ligands, ligands, and VINA_FOR_IN.

Referenced by ssd::operator()().

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bool conf::internal_too_close ( const conf &  c, fl  torsions_cutoff  ) const

inline

References ligands, torsions_too_close(), and VINA_FOR_IN.

Referenced by determine_iu(), and too_close().

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bool conf::external_too_close ( const conf &  c, const scale &  cutoff  ) const

inline

References flex, ligands, scale::orientation, scale::position, scale::torsion, torsions_too_close(), and VINA_FOR_IN.

Referenced by conf_is_legal(), and too_close().

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bool conf::too_close ( const conf &  c, const scale &  cutoff  ) const

inline

References external_too_close(), internal_too_close(), and scale::torsion.

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void conf::generate_internal ( fl  torsion_spread, fl  rp, const conf *  rs, rng &  generator  )

inline

References ligands, qt_identity(), torsions_generate(), and VINA_FOR_IN.

Referenced by manifold_phase().

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void conf::generate_external ( const scale &  spread, fl  rp, const conf *  rs, rng &  generator  )

inline

References flex, ligands, scale::orientation, scale::position, scale::torsion, torsions_generate(), and VINA_FOR_IN.

Referenced by generate_external().

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void conf::randomize ( const vec &  corner1, const vec &  corner2, rng &  generator  )

inline

References flex, ligands, and VINA_FOR_IN.

Referenced by do_randomization(), monte_carlo::many_runs(), monte_carlo::operator()(), and manifold::operator()().

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void conf::print ( ) const

inline

References flex, ligands, and VINA_FOR_IN.

template<class Archive >

void conf::serialize ( Archive &  ar, const unsigned  version  )

inlineprivate

References flex, and ligands.

Friends And Related Function Documentation

friend class boost::serialization::access

friend

Member Data Documentation

std::vector<ligand_conf> conf::ligands

Referenced by conf(), count_mutable_entities(), external_too_close(), generate_external(), generate_internal(), model::get_initial_conf(), increment(), internal_too_close(), mutate_conf(), print(), randomize(), serialize(), model::set(), set_to_null(), model::sete(), and model::seti().

std::vector<residue_conf> conf::flex

Referenced by conf(), count_mutable_entities(), external_too_close(), generate_external(), increment(), mutate_conf(), print(), randomize(), serialize(), model::set(), set_to_null(), and model::sete().

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The documentation for this struct was generated from the following file:

• conf.h