Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
T_Molecular_covalent_structure_constraints_for_proteins< CovalentStructure, Conformation > Class Template Reference

Returns true iff the input conformation respects the input constraints. More...

#include <Molecular_covalent_structure_constraints_for_proteins.hpp>

Public Types

typedef T_Molecular_covalent_structure_constraints_for_proteins< CovalentStructure, Conformation > Self
 
typedef CovalentStructure::Particle_rep Particle_rep
 
typedef CovalentStructure::Bond_rep Bond_rep
 
typedef CovalentStructure::Bond_angle_rep Bond_angle_rep
 
typedef CovalentStructure::Torsion_angle_rep Torsion_angle_rep
 
typedef Models::T_Conformation_traits< Conformation > Conformation_traits
 
typedef Conformation_traits::FT FT
 

Constructors

 T_Molecular_covalent_structure_constraints_for_proteins (const CovalentStructure &S)
 

Functors

bool operator() (const Conformation &C) const
 

Parameters

void add_constraint (Bond_rep b, const FT &min, const FT &max)
 
void add_constraint (Bond_angle_rep b, const FT &min, const FT &max)
 
void add_constraint (Torsion_angle_rep b, const FT &min, const FT &max)
 
void load (const std::string &file_name)
 

Detailed Description

template<typename CovalentStructure, typename Conformation>
class SBL::CSB::T_Molecular_covalent_structure_constraints_for_proteins< CovalentStructure, Conformation >

Returns true iff the input conformation respects the input constraints.

Template Parameters
CovalentStructureRepresentation of the topology of a molecule.
ConformationRepresentation of the geometry of a molecule.

Member Typedef Documentation

◆ Bond_angle_rep

typedef CovalentStructure::Bond_angle_rep Bond_angle_rep

◆ Bond_rep

typedef CovalentStructure::Bond_rep Bond_rep

◆ Conformation_traits

◆ FT

typedef Conformation_traits::FT FT

◆ Particle_rep

typedef CovalentStructure::Particle_rep Particle_rep

◆ Self

typedef T_Molecular_covalent_structure_constraints_for_proteins<CovalentStructure, Conformation> Self

◆ Torsion_angle_rep

typedef CovalentStructure::Torsion_angle_rep Torsion_angle_rep

Constructor & Destructor Documentation

◆ T_Molecular_covalent_structure_constraints_for_proteins()

Member Function Documentation

◆ add_constraint() [1/3]

void add_constraint ( Bond_angle_rep  b,
const FT min,
const FT max 
)

◆ add_constraint() [2/3]

void add_constraint ( Bond_rep  b,
const FT min,
const FT max 
)

◆ add_constraint() [3/3]

void add_constraint ( Torsion_angle_rep  b,
const FT min,
const FT max 
)

◆ load()

void load ( const std::string &  file_name)

◆ operator()()

bool operator() ( const Conformation &  C) const