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nonpolarSolvation.h
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// $Id: nonpolarSolvation.h,v 1.2 2006/05/21 17:33:47 anker Exp $
#ifndef BALL_SCORING_COMPONENTS_NONPOLAR_H
#define BALL_SCORING_COMPONENTS_NONPOLAR_H
#include <BALL/SCORING/COMMON/scoringComponent.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>
#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>
#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>
namespace BALL
{
class BALL_EXPORT NonpolarSolvation : public ScoringComponent
{
public:
enum CalculationMethod
{
CALCULATION__NONE,
CALCULATION__UHLIG,
CALCULATION__PCM,
CALCULATION__VDW_SOLVENT,
CALCULATION__VDW_INTERACTION
};
struct BALL_EXPORT Option
{
static const char* PROBE_RADIUS;
static const char* SURFACE_TENSION;
static const char* UHLIG_CONSTANT;
static const char* SOLVENT_NUMBER_DENSITY;
static const char* ABSOLUTE_TEMPERATURE;
static const char* NONPOLAR_METHOD;
static const char* VERBOSITY;
static const char* SOLVENT_DESCRIPTOR_FILE;
static const char* LJ_PARAM_FILE;
static const char* ATOM_TYPE_FILE;
static const char* NONPOLAR_OVERWRITE_RADII;
static const char* NONPOLAR_RADIUS_RULES;
static const char* NONPOLAR_RADIUS_SCALING;
};
struct Default
{
static const float PROBE_RADIUS;
static const float SURFACE_TENSION;
static const float UHLIG_CONSTANT;
static const float SOLVENT_NUMBER_DENSITY;
static const float ABSOLUTE_TEMPERATURE;
static const Size NONPOLAR_METHOD;
static const Size VERBOSITY;
static const String SOLVENT_DESCRIPTOR_FILE;
static const String LJ_PARAM_FILE;
static const String ATOM_TYPE_FILE;
static const bool NONPOLAR_OVERWRITE_RADII;
static const String NONPOLAR_RADIUS_RULES;
static const float NONPOLAR_RADIUS_SCALING;
};
NonpolarSolvation()
;
NonpolarSolvation(ScoringFunction& sf)
;
NonpolarSolvation(const NonpolarSolvation& fhb)
;
virtual ~NonpolarSolvation()
;
const NonpolarSolvation& operator = (const NonpolarSolvation& fr)
;
virtual void clear()
;
bool operator == (const NonpolarSolvation& fr) const
;
virtual bool setup()
;
void update(const vector<std::pair<Atom*, Atom*> >& /* pair_vector */);
virtual double updateScore();
private:
/*_
*/
System receptor_;
/*_
*/
System ligand_;
/*_
*/
System complex_;
/*_
*/
EnergyProcessor* processor_;
/*_
*/
Size verbosity_;
/*_
*/
double factor_;
/*_
*/
Size calculation_method_;
/*_
*/
float probe_radius_;
/*_
*/
float surface_tension_;
/*_
*/
float constant_;
/*_
*/
float solvent_number_density_;
/*_
*/
float absolute_temperature_;
/*_
*/
UhligCavFreeEnergyProcessor uhlig_;
/*_
*/
PCMCavFreeEnergyProcessor pcm_;
/*_
*/
Pair6_12InteractionEnergyProcessor vdw_solvent_;
};
} // namespace BALL
#endif // BALL_SCORING_COMPONENTS_NONPOLAR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
PCMCavFreeEnergyProcessor.h
BALL::EnergyProcessor
Definition energyProcessor.h:32
BALL::NonpolarSolvation::NonpolarSolvation
NonpolarSolvation(ScoringFunction &sf)
BALL::NonpolarSolvation::updateScore
virtual double updateScore()
BALL::NonpolarSolvation::NonpolarSolvation
NonpolarSolvation()
BALL::NonpolarSolvation::clear
virtual void clear()
BALL::NonpolarSolvation::~NonpolarSolvation
virtual ~NonpolarSolvation()
BALL::NonpolarSolvation::setup
virtual bool setup()
BALL::NonpolarSolvation::CalculationMethod
CalculationMethod
Definition nonpolarSolvation.h:24
BALL::NonpolarSolvation::CALCULATION__UHLIG
@ CALCULATION__UHLIG
Definition nonpolarSolvation.h:32
BALL::NonpolarSolvation::CALCULATION__VDW_SOLVENT
@ CALCULATION__VDW_SOLVENT
Definition nonpolarSolvation.h:40
BALL::NonpolarSolvation::CALCULATION__VDW_INTERACTION
@ CALCULATION__VDW_INTERACTION
Definition nonpolarSolvation.h:44
BALL::NonpolarSolvation::CALCULATION__PCM
@ CALCULATION__PCM
Definition nonpolarSolvation.h:36
BALL::NonpolarSolvation::CALCULATION__NONE
@ CALCULATION__NONE
Definition nonpolarSolvation.h:28
BALL::NonpolarSolvation::update
void update(const vector< std::pair< Atom *, Atom * > > &)
BALL::NonpolarSolvation::NonpolarSolvation
NonpolarSolvation(const NonpolarSolvation &fhb)
BALL::PCMCavFreeEnergyProcessor
Definition PCMCavFreeEnergyProcessor.h:34
BALL::Pair6_12InteractionEnergyProcessor
Definition pair6_12InteractionEnergyProcessor.h:50
BALL::ScoringComponent::ScoringComponent
ScoringComponent()
BALL::ScoringFunction
Definition scoringFunction.h:29
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
BALL::UhligCavFreeEnergyProcessor
Definition uhligCavFreeEnergyProcessor.h:32
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
pair6_12InteractionEnergyProcessor.h
scoringComponent.h
scoringFunction.h
BALL::NonpolarSolvation::Default
Definition nonpolarSolvation.h:112
BALL::NonpolarSolvation::Default::NONPOLAR_RADIUS_SCALING
static const float NONPOLAR_RADIUS_SCALING
Definition nonpolarSolvation.h:164
BALL::NonpolarSolvation::Default::ATOM_TYPE_FILE
static const String ATOM_TYPE_FILE
Definition nonpolarSolvation.h:152
BALL::NonpolarSolvation::Default::NONPOLAR_RADIUS_RULES
static const String NONPOLAR_RADIUS_RULES
Definition nonpolarSolvation.h:160
BALL::NonpolarSolvation::Default::NONPOLAR_OVERWRITE_RADII
static const bool NONPOLAR_OVERWRITE_RADII
Definition nonpolarSolvation.h:156
BALL::NonpolarSolvation::Default::LJ_PARAM_FILE
static const String LJ_PARAM_FILE
Definition nonpolarSolvation.h:148
BALL::NonpolarSolvation::Default::SOLVENT_DESCRIPTOR_FILE
static const String SOLVENT_DESCRIPTOR_FILE
Definition nonpolarSolvation.h:144
BALL::NonpolarSolvation::Default::UHLIG_CONSTANT
static const float UHLIG_CONSTANT
Definition nonpolarSolvation.h:124
BALL::NonpolarSolvation::Default::VERBOSITY
static const Size VERBOSITY
Definition nonpolarSolvation.h:140
BALL::NonpolarSolvation::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition nonpolarSolvation.h:116
BALL::NonpolarSolvation::Default::SURFACE_TENSION
static const float SURFACE_TENSION
Definition nonpolarSolvation.h:120
BALL::NonpolarSolvation::Default::ABSOLUTE_TEMPERATURE
static const float ABSOLUTE_TEMPERATURE
Definition nonpolarSolvation.h:132
BALL::NonpolarSolvation::Default::NONPOLAR_METHOD
static const Size NONPOLAR_METHOD
Definition nonpolarSolvation.h:136
BALL::NonpolarSolvation::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition nonpolarSolvation.h:128
BALL::NonpolarSolvation::Option
Definition nonpolarSolvation.h:52
BALL::NonpolarSolvation::Option::SOLVENT_DESCRIPTOR_FILE
static const char * SOLVENT_DESCRIPTOR_FILE
Definition nonpolarSolvation.h:84
BALL::NonpolarSolvation::Option::LJ_PARAM_FILE
static const char * LJ_PARAM_FILE
Definition nonpolarSolvation.h:88
BALL::NonpolarSolvation::Option::UHLIG_CONSTANT
static const char * UHLIG_CONSTANT
Definition nonpolarSolvation.h:64
BALL::NonpolarSolvation::Option::SURFACE_TENSION
static const char * SURFACE_TENSION
Definition nonpolarSolvation.h:60
BALL::NonpolarSolvation::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition nonpolarSolvation.h:56
BALL::NonpolarSolvation::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition nonpolarSolvation.h:68
BALL::NonpolarSolvation::Option::NONPOLAR_METHOD
static const char * NONPOLAR_METHOD
Definition nonpolarSolvation.h:76
BALL::NonpolarSolvation::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition nonpolarSolvation.h:72
BALL::NonpolarSolvation::Option::ATOM_TYPE_FILE
static const char * ATOM_TYPE_FILE
Definition nonpolarSolvation.h:92
BALL::NonpolarSolvation::Option::NONPOLAR_OVERWRITE_RADII
static const char * NONPOLAR_OVERWRITE_RADII
Definition nonpolarSolvation.h:96
BALL::NonpolarSolvation::Option::NONPOLAR_RADIUS_SCALING
static const char * NONPOLAR_RADIUS_SCALING
Definition nonpolarSolvation.h:104
BALL::NonpolarSolvation::Option::VERBOSITY
static const char * VERBOSITY
Definition nonpolarSolvation.h:80
BALL::NonpolarSolvation::Option::NONPOLAR_RADIUS_RULES
static const char * NONPOLAR_RADIUS_RULES
Definition nonpolarSolvation.h:100
uhligCavFreeEnergyProcessor.h