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Public Member Functions | Static Public Member Functions
EnergyFeatures Class Reference

Interface/wrapper for energy and feature calculation for a protein chain. More...

Public Member Functions

 EnergyFeatures ()
 
vector< double > calculateFeatures (Spacer &sp)
 Main function wrapping up feature calculation for FRST2. More...
 

Static Public Member Functions

static vector< double > calculateAaComposition (Spacer &sp)
 
static double calculateBackboneHydrogenBonds (Spacer &sp)
 
static vector< double > calculateChainBreaks (Spacer &sp)
 
static double calculateClashes (Spacer &sp)
 
static vector< double > calculateSecondaryComposition (Spacer &sp)
 
static void showFeatures ()
 

Detailed Description

Interface/wrapper for energy and feature calculation for a protein chain.

It calculates and prints: energies (RAPDF, solvation, torsional, torsional normalized), aminoacid composition, chain breaks, secondary structure composition, hydrogen bonds, residue mesostate composition, clashes.

Constructor & Destructor Documentation

EnergyFeatures ( )

Basic constructor

Member Function Documentation

vector< double > calculateAaComposition ( Spacer &  sp)
static

Returns the calculated Aa Composition for all the aa in the spacer

Parameters
referenceof a Spacer(spacer&)
Returns
a vector containing all the compositions for each of the aas (vector double)
double calculateBackboneHydrogenBonds ( Spacer &  sp)
static

calculates the quantity of backbone hidrogen Bonds from the spacer

Parameters
referenceof a Spacer(Spacer&)
Returns
quantity of hydrogen bonds (double)
vector< double > calculateChainBreaks ( Spacer &  sp)
static

Returns the calculated chain breaks for the amino acids in the spacer

Parameters
referenceof a Spacer(Spacer&)
Returns
vector of 5 containing the corresponding values (vector double)
double calculateClashes ( Spacer &  sp)
static

Returns the calculated the clashes for the amino acids in the spacer

Parameters
referenceof a Spacer(Spacer&)
Returns
double containing the corresponding value ( double)
vector< double > calculateFeatures ( Spacer &  sp)

Main function wrapping up feature calculation for FRST2.

Returns the calculated all the features for the amino acids in the spacer

Parameters
referenceof a Spacer(Spacer&)
Returns
vector containing the corresponding values (vector double)
vector< double > calculateSecondaryComposition ( Spacer &  sp)
static

Returns the calculated Secondary Composition from the amino acids in the spacer

Parameters
referenceof a Spacer(Spacer&)
Returns
a vector of 3 containing the corresponding values (vector double)
void showFeatures ( )
static

print the possible output features

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