BALL 1.5.0
Loading...
Searching...
No Matches
BALL::NonpolarSolvation Class Reference

#include <BALL/SCORING/COMPONENTS/nonpolarSolvation.h>

Inheritance diagram for BALL::NonpolarSolvation:
BALL::ScoringComponent

Classes

struct  Default
 
struct  Option
 

Public Types

enum  CalculationMethod {
  CALCULATION__NONE , CALCULATION__UHLIG , CALCULATION__PCM , CALCULATION__VDW_SOLVENT ,
  CALCULATION__VDW_INTERACTION
}
 

Public Member Functions

Constructors and Destructors
 NonpolarSolvation ()
 
 NonpolarSolvation (ScoringFunction &sf)
 
 NonpolarSolvation (const NonpolarSolvation &fhb)
 
virtual ~NonpolarSolvation ()
 
Assignment
const NonpolarSolvationoperator= (const NonpolarSolvation &fr)
 
virtual void clear ()
 
Predicates.
bool operator== (const NonpolarSolvation &fr) const
 
Setup Methods
virtual bool setup ()
 
- Public Member Functions inherited from BALL::ScoringComponent
 ScoringComponent ()
 
 ScoringComponent (const ScoringComponent &sc)
 
 ScoringComponent (ScoringFunction &sf)
 
void selectBaseFunction (String function)
 
virtual ~ScoringComponent ()
 
virtual void setupLigand ()
 
ScoringFunctiongetScoringFunction () const
 
void setScoringFunction (ScoringFunction &sf)
 
String getName () const
 
void setName (const String &name)
 
const StringgetTypeName ()
 
double getRawScore () const
 
double getScaledScore () const
 
virtual void setLigandIntraMolecular (bool b)
 
bool isLigandIntraMolecular ()
 
bool isGridable ()
 
bool isAtomPairwise ()
 
void setCoefficient (const double &coeff)
 
const doublegetCoefficient ()
 
void setNormalizationParameters (double stddev, double mean)
 
void getNormalizationParameters (double &stddev, double &mean)
 
bool isEnabled ()
 
void enable ()
 
void disable ()
 

Accessors

void update (const vector< std::pair< Atom *, Atom * > > &)
 
virtual double updateScore ()
 

Additional Inherited Members

- Protected Member Functions inherited from BALL::ScoringComponent
double scaleScore (double score) const
 
- Protected Attributes inherited from BALL::ScoringComponent
bool ligand_intra_molecular_
 
bool gridable_
 
bool atom_pairwise_
 
ScoringFunctionscoring_function_
 
ScoringBaseFunctionbase_function_
 
double score_
 
double coefficient_
 
double stddev_
 
double mean_
 
bool enabled_
 
String type_name_
 

Detailed Description

SLICK nonpolar solvation component. {\bf Definition:} \URL{BALL/SORING/COMMON/nonpolarSolvation.h}

Definition at line 17 of file nonpolarSolvation.h.

Member Enumeration Documentation

◆ CalculationMethod

Enumerator
CALCULATION__NONE 
CALCULATION__UHLIG 
CALCULATION__PCM 
CALCULATION__VDW_SOLVENT 
CALCULATION__VDW_INTERACTION 

Definition at line 23 of file nonpolarSolvation.h.

Constructor & Destructor Documentation

◆ NonpolarSolvation() [1/3]

BALL::NonpolarSolvation::NonpolarSolvation ( )

Default constructor.

◆ NonpolarSolvation() [2/3]

BALL::NonpolarSolvation::NonpolarSolvation ( ScoringFunction & sf)

Constructor.

◆ NonpolarSolvation() [3/3]

BALL::NonpolarSolvation::NonpolarSolvation ( const NonpolarSolvation & fhb)

Copy constructor

◆ ~NonpolarSolvation()

virtual BALL::NonpolarSolvation::~NonpolarSolvation ( )
virtual

Destructor.

Member Function Documentation

◆ clear()

virtual void BALL::NonpolarSolvation::clear ( )
virtual

Clear method.

Reimplemented from BALL::ScoringComponent.

◆ operator=()

const NonpolarSolvation & BALL::NonpolarSolvation::operator= ( const NonpolarSolvation & fr)

Assignment.

◆ operator==()

bool BALL::NonpolarSolvation::operator== ( const NonpolarSolvation & fr) const

◆ setup()

virtual bool BALL::NonpolarSolvation::setup ( )
virtual

Setup method.

Reimplemented from BALL::ScoringComponent.

◆ update()

void BALL::NonpolarSolvation::update ( const vector< std::pair< Atom *, Atom * > > & pair_vector)
virtual

Update this ScoringComponent using the given atom-pairs.
This function should be overloaded by all ScoringComponents

Reimplemented from BALL::ScoringComponent.

◆ updateScore()

virtual double BALL::NonpolarSolvation::updateScore ( )
virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ScoringComponent.