conf.h File Reference

#include <boost/ptr_container/ptr_vector.hpp>
#include "quaternion.h"
#include "random.h"

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Classes
struct	scale
struct	conf_size
struct	rigid_change
struct	rigid_conf
struct	ligand_change
struct	ligand_conf
struct	residue_change
struct	residue_conf
struct	change
struct	conf
struct	output_type

Typedefs
typedef boost::ptr_vector < output_type >	output_container

Functions
void	torsions_set_to_null (flv &torsions)
void	torsions_increment (flv &torsions, const flv &c, fl factor)
void	torsions_randomize (flv &torsions, rng &generator)
bool	torsions_too_close (const flv &torsions1, const flv &torsions2, fl cutoff)
void	torsions_generate (flv &torsions, fl spread, fl rp, const flv *rs, rng &generator)
bool	operator< (const output_type &a, const output_type &b)

Typedef Documentation

typedef boost::ptr_vector<output_type> output_container

Function Documentation

void torsions_set_to_null ( flv &  torsions )

inline

References VINA_FOR_IN.

Referenced by ligand_conf::set_to_null(), and residue_conf::set_to_null().

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void torsions_increment ( flv &  torsions, const flv &  c, fl  factor  )

inline

References normalize_angle(), normalized_angle(), and VINA_FOR_IN.

Referenced by ligand_conf::increment(), and residue_conf::increment().

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void torsions_randomize ( flv &  torsions, rng &  generator  )

inline

References pi, random_fl(), and VINA_FOR_IN.

Referenced by ligand_conf::randomize(), and residue_conf::randomize().

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bool torsions_too_close ( const flv &  torsions1, const flv &  torsions2, fl  cutoff  )

inline

References normalized_angle(), and VINA_FOR_IN.

Referenced by conf::external_too_close(), and conf::internal_too_close().

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void torsions_generate ( flv &  torsions, fl  spread, fl  rp, const flv *  rs, rng &  generator  )

inline

References random_fl(), and VINA_FOR_IN.

Referenced by conf::generate_external(), and conf::generate_internal().

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bool operator< ( const output_type &  a, const output_type &  b  )

inline

References output_type::e.