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core::scoring::GenTorsionParams Class Reference

Parameter set for one torsion angle. More...

#include <GenericBondedPotential.hh>

Public Member Functions

 GenTorsionParams ()
 Default Constructor. More...
 
 GenTorsionParams (core::Real k1_in, core::Real k2_in, core::Real k3_in, core::Real k4_in, core::Real f1_in, core::Real f2_in, core::Real f3_in, core::Real f4_in, core::Size mult_in)
 Constructor with input params. More...
 
 GenTorsionParams (core::Real k1_in, core::Real k2_in, core::Real k3_in, core::Real k4_in, core::Real f1_in, core::Real f2_in, core::Real f3_in, core::Real f4_in, core::Size mult_in, std::string torsion_type_in)
 Constructor with input params and torsion tag. More...
 
Real energy (core::Real value) const
 getters More...
 
Real deriv (core::Real value) const
 
bool is_null () const
 
Size multiplicity () const
 
Real get_params (std::string keyword) const
 
Real k (core::Size idx) const
 
void set_offset (core::Real value)
 
Real offset () const
 
void k6 (core::Real value)
 
std::string torsion_type () const
 

Private Member Functions

void calculate_offset ()
 calculate offset to given torsion param set that makes minimum 0 More...
 

Private Attributes

Real k1_
 
Real k2_
 
Real k3_
 
Real k4_
 
Real f1_
 
Real f2_
 
Real f3_
 
Real f4_
 
Real k6_
 
Size mult_
 
Real offset_
 
std::string torsion_type_
 

Detailed Description

Parameter set for one torsion angle.

Stores a set of constants required for enumerating a Karplus cosine function given torsion angle as variable. This set of parameters are required for regular torsion term (gen_bonded_torsion) scoring. More descriptions below:

E = sum_over_n { k_n * cos(n*x - f_n) } + offset

E: Energy value n: order of Karplus equation, from 1 to 4 x: variable of the function (torsion angle in this case) k1_ ~ k4_: coefficients k_n for each order of n f1_ ~ f4_: phases f_n for each order of n k6_: sixth order k; used only in special case (not included in default params) mult_: the specificity/generality of a constraint; when there is ambiguity in multiple parameter set, one with lower mult_ is selected offset: constant offset to E torsion_type: string tag (just for labeling)

Constructor & Destructor Documentation

core::scoring::GenTorsionParams::GenTorsionParams ( )
inline

Default Constructor.

References calculate_offset().

core::scoring::GenTorsionParams::GenTorsionParams ( core::Real  k1_in,
core::Real  k2_in,
core::Real  k3_in,
core::Real  k4_in,
core::Real  f1_in,
core::Real  f2_in,
core::Real  f3_in,
core::Real  f4_in,
core::Size  mult_in 
)
inline

Constructor with input params.

References calculate_offset().

core::scoring::GenTorsionParams::GenTorsionParams ( core::Real  k1_in,
core::Real  k2_in,
core::Real  k3_in,
core::Real  k4_in,
core::Real  f1_in,
core::Real  f2_in,
core::Real  f3_in,
core::Real  f4_in,
core::Size  mult_in,
std::string  torsion_type_in 
)
inline

Constructor with input params and torsion tag.

References calculate_offset().

Member Function Documentation

void core::scoring::GenTorsionParams::calculate_offset ( )
private

calculate offset to given torsion param set that makes minimum 0

Referenced by GenTorsionParams().

Real core::scoring::GenTorsionParams::deriv ( core::Real  value) const
Real core::scoring::GenTorsionParams::energy ( core::Real  value) const
Real core::scoring::GenTorsionParams::get_params ( std::string  keyword) const
bool core::scoring::GenTorsionParams::is_null ( ) const
inline
Real core::scoring::GenTorsionParams::k ( core::Size  idx) const
inline
void core::scoring::GenTorsionParams::k6 ( core::Real  value)
inline
Size core::scoring::GenTorsionParams::multiplicity ( ) const
inline

References mult_.

Real core::scoring::GenTorsionParams::offset ( ) const
inline
void core::scoring::GenTorsionParams::set_offset ( core::Real  value)
inline
std::string core::scoring::GenTorsionParams::torsion_type ( ) const
inline

Member Data Documentation

Real core::scoring::GenTorsionParams::f1_
private
Real core::scoring::GenTorsionParams::f2_
private
Real core::scoring::GenTorsionParams::f3_
private
Real core::scoring::GenTorsionParams::f4_
private
Real core::scoring::GenTorsionParams::k1_
private

Referenced by is_null(), and k().

Real core::scoring::GenTorsionParams::k2_
private

Referenced by is_null(), and k().

Real core::scoring::GenTorsionParams::k3_
private

Referenced by is_null(), and k().

Real core::scoring::GenTorsionParams::k4_
private

Referenced by is_null(), and k().

Real core::scoring::GenTorsionParams::k6_
private

Referenced by is_null(), k(), and k6().

Size core::scoring::GenTorsionParams::mult_
private

Referenced by multiplicity().

Real core::scoring::GenTorsionParams::offset_
private

Referenced by offset(), and set_offset().

std::string core::scoring::GenTorsionParams::torsion_type_
private

Referenced by torsion_type().


The documentation for this class was generated from the following files: