Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
Isotrop_Energy_Well_Physical_System::Conformation Class Reference

#include <isotrop_energy_well_physical_system.hpp>

Public Types

typedef std::vector< double > Data_Type
 
typedef double Float_Type
 

Public Member Functions

double get_energy () const
 
std::vector< double > & get_data ()
 
const std::vector< double > & get_data () const
 
std::vector< double > & get_grad ()
 
const std::vector< double > & get_grad () const
 
double * get_grad_as_C_array ()
 

Public Attributes

std::vector< double > data
 
std::vector< double > grad
 
double energy
 

Member Typedef Documentation

◆ Data_Type

typedef std::vector<double> Data_Type

◆ Float_Type

typedef double Float_Type

Member Function Documentation

◆ get_data() [1/2]

std::vector<double>& get_data ( )
inline

◆ get_data() [2/2]

const std::vector<double>& get_data ( ) const
inline

◆ get_energy()

double get_energy ( ) const
inline

◆ get_grad() [1/2]

std::vector<double>& get_grad ( )
inline

◆ get_grad() [2/2]

const std::vector<double>& get_grad ( ) const
inline

◆ get_grad_as_C_array()

double* get_grad_as_C_array ( )
inline

Member Data Documentation

◆ data

std::vector<double> data

◆ energy

double energy

◆ grad

std::vector<double> grad