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pair6_12InteractionEnergyProcessor.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: pair6_12InteractionEnergyProcessor.h,v 1.22 2005/12/23 17:01:59 amoll Exp $
//
#ifndef BALL_SOLVATION_PAIR6_12INTERACTIONENERGYPROCESSOR_H
#define BALL_SOLVATION_PAIR6_12INTERACTIONENERGYPROCESSOR_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif
#ifndef BALL_MATHS_SURFACE_H
# include <BALL/MATHS/surface.h>
#endif
#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
# include <BALL/ENERGY/energyProcessor.h>
#endif
#ifndef BALL_STRUCTURE_RDFPARAMETER_H
# include <BALL/STRUCTURE/RDFParameter.h>
#endif
#ifndef BALL_SOLVATION_PAIR6_12RDFINTEGRATOR_H
# include <BALL/SOLVATION/pair6_12RDFIntegrator.h>
#endif
#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
# include <BALL/SOLVATION/solventDescriptor.h>
#endif
namespace BALL
{
class BALL_EXPORT Pair6_12InteractionEnergyProcessor
: public EnergyProcessor
{
public:
// ?????: Doku.
enum SurfaceType
{
SURFACE__UNKNOWN = 0,
SURFACE__SAS = 1,
SURFACE__SES = 2,
SURFACE__EXTERNAL = 3
};
struct BALL_EXPORT Option
{
static const char* VERBOSITY;
static const char* USE_RDF;
static const char* RDF_FILENAME;
static const char* SOLVENT_FILENAME;
static const char* LJ_FILENAME;
static const char* SOLVENT_NUMBER_DENSITY;
static const char* SURFACE_TYPE;
static const char* SURFACE_FILENAME;
};
struct BALL_EXPORT Default
{
static const Size VERBOSITY;
static const bool USE_RDF;
static const char* RDF_FILENAME;
static const char* SOLVENT_FILENAME;
static const char* LJ_FILENAME;
static const float SOLVENT_NUMBER_DENSITY;
static const Size SURFACE_TYPE;
static const char* SURFACE_FILENAME;
};
Pair6_12InteractionEnergyProcessor()
;
Pair6_12InteractionEnergyProcessor
(const Pair6_12InteractionEnergyProcessor& proc)
;
Pair6_12InteractionEnergyProcessor(const SolventDescriptor& solvent,
const RDFParameter& rdf_param,
const Pair6_12RDFIntegrator& rdf_integrator)
;
virtual ~Pair6_12InteractionEnergyProcessor() ;
void setSolventDescriptor(const SolventDescriptor& solvent) ;
const SolventDescriptor& getSolventDescriptor() const ;
void setRDFParameters(const RDFParameter& rdf_parameter) ;
const RDFParameter& getRDFParameter() const ;
void setRDFIntegrator(const Pair6_12RDFIntegrator& integrator) ;
const Pair6_12RDFIntegrator& getRDFIntegrator() const ;
const Pair6_12InteractionEnergyProcessor& operator =
(const Pair6_12InteractionEnergyProcessor& proc) ;
virtual void clear() ;
virtual bool finish();
Options options;
bool operator == (const Pair6_12InteractionEnergyProcessor& proc)
const ;
protected:
/*_ solvent description, to be read from an INIFile
*/
SolventDescriptor solvent_;
/*_ the rdf description, also from an INIFile
*/
RDFParameter rdf_parameter_;
/*_ This is the tool to perform integrations with embedded RDf information
*/
Pair6_12RDFIntegrator rdf_integrator_;
private:
void getExternalSurface_(std::vector<std::pair<Vector3, Surface> >& surface_map,
const char* surface_file) ;
};
} // namespace BALL
#endif // BALL__PAIR6_12INTERACTIONENERGYPROCESSOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
RDFParameter.h
BALL::EnergyProcessor::EnergyProcessor
EnergyProcessor()
BALL::Options
Definition options.h:48
BALL::Pair6_12InteractionEnergyProcessor::~Pair6_12InteractionEnergyProcessor
virtual ~Pair6_12InteractionEnergyProcessor()
BALL::Pair6_12InteractionEnergyProcessor::SurfaceType
SurfaceType
Definition pair6_12InteractionEnergyProcessor.h:56
BALL::Pair6_12InteractionEnergyProcessor::SURFACE__SAS
@ SURFACE__SAS
Definition pair6_12InteractionEnergyProcessor.h:58
BALL::Pair6_12InteractionEnergyProcessor::SURFACE__EXTERNAL
@ SURFACE__EXTERNAL
Definition pair6_12InteractionEnergyProcessor.h:60
BALL::Pair6_12InteractionEnergyProcessor::SURFACE__UNKNOWN
@ SURFACE__UNKNOWN
Definition pair6_12InteractionEnergyProcessor.h:57
BALL::Pair6_12InteractionEnergyProcessor::SURFACE__SES
@ SURFACE__SES
Definition pair6_12InteractionEnergyProcessor.h:59
BALL::Pair6_12InteractionEnergyProcessor::setSolventDescriptor
void setSolventDescriptor(const SolventDescriptor &solvent)
BALL::Pair6_12InteractionEnergyProcessor::getRDFParameter
const RDFParameter & getRDFParameter() const
BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor
Pair6_12InteractionEnergyProcessor(const SolventDescriptor &solvent, const RDFParameter &rdf_param, const Pair6_12RDFIntegrator &rdf_integrator)
BALL::Pair6_12InteractionEnergyProcessor::solvent_
SolventDescriptor solvent_
Definition pair6_12InteractionEnergyProcessor.h:283
BALL::Pair6_12InteractionEnergyProcessor::rdf_integrator_
Pair6_12RDFIntegrator rdf_integrator_
Definition pair6_12InteractionEnergyProcessor.h:291
BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor
Pair6_12InteractionEnergyProcessor(const Pair6_12InteractionEnergyProcessor &proc)
BALL::Pair6_12InteractionEnergyProcessor::finish
virtual bool finish()
BALL::Pair6_12InteractionEnergyProcessor::options
Options options
Definition pair6_12InteractionEnergyProcessor.h:265
BALL::Pair6_12InteractionEnergyProcessor::getRDFIntegrator
const Pair6_12RDFIntegrator & getRDFIntegrator() const
BALL::Pair6_12InteractionEnergyProcessor::setRDFIntegrator
void setRDFIntegrator(const Pair6_12RDFIntegrator &integrator)
BALL::Pair6_12InteractionEnergyProcessor::clear
virtual void clear()
BALL::Pair6_12InteractionEnergyProcessor::getSolventDescriptor
const SolventDescriptor & getSolventDescriptor() const
BALL::Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor
Pair6_12InteractionEnergyProcessor()
BALL::Pair6_12InteractionEnergyProcessor::rdf_parameter_
RDFParameter rdf_parameter_
Definition pair6_12InteractionEnergyProcessor.h:287
BALL::Pair6_12InteractionEnergyProcessor::setRDFParameters
void setRDFParameters(const RDFParameter &rdf_parameter)
BALL::Pair6_12RDFIntegrator
Definition pair6_12RDFIntegrator.h:36
BALL::RDFParameter
Definition RDFParameter.h:33
BALL::SolventDescriptor
Definition solventDescriptor.h:63
common.h
energyProcessor.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
options.h
pair6_12RDFIntegrator.h
solventDescriptor.h
BALL::Pair6_12InteractionEnergyProcessor::Default
Definition pair6_12InteractionEnergyProcessor.h:136
BALL::Pair6_12InteractionEnergyProcessor::Default::SURFACE_FILENAME
static const char * SURFACE_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:166
BALL::Pair6_12InteractionEnergyProcessor::Default::VERBOSITY
static const Size VERBOSITY
Definition pair6_12InteractionEnergyProcessor.h:140
BALL::Pair6_12InteractionEnergyProcessor::Default::RDF_FILENAME
static const char * RDF_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:147
BALL::Pair6_12InteractionEnergyProcessor::Default::SURFACE_TYPE
static const Size SURFACE_TYPE
Definition pair6_12InteractionEnergyProcessor.h:161
BALL::Pair6_12InteractionEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition pair6_12InteractionEnergyProcessor.h:156
BALL::Pair6_12InteractionEnergyProcessor::Default::LJ_FILENAME
static const char * LJ_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:149
BALL::Pair6_12InteractionEnergyProcessor::Default::USE_RDF
static const bool USE_RDF
Definition pair6_12InteractionEnergyProcessor.h:146
BALL::Pair6_12InteractionEnergyProcessor::Default::SOLVENT_FILENAME
static const char * SOLVENT_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:148
BALL::Pair6_12InteractionEnergyProcessor::Option
Definition pair6_12InteractionEnergyProcessor.h:68
BALL::Pair6_12InteractionEnergyProcessor::Option::USE_RDF
static const char * USE_RDF
Definition pair6_12InteractionEnergyProcessor.h:83
BALL::Pair6_12InteractionEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition pair6_12InteractionEnergyProcessor.h:75
BALL::Pair6_12InteractionEnergyProcessor::Option::LJ_FILENAME
static const char * LJ_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:107
BALL::Pair6_12InteractionEnergyProcessor::Option::SOLVENT_FILENAME
static const char * SOLVENT_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:99
BALL::Pair6_12InteractionEnergyProcessor::Option::RDF_FILENAME
static const char * RDF_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:91
BALL::Pair6_12InteractionEnergyProcessor::Option::SURFACE_FILENAME
static const char * SURFACE_FILENAME
Definition pair6_12InteractionEnergyProcessor.h:127
BALL::Pair6_12InteractionEnergyProcessor::Option::SURFACE_TYPE
static const char * SURFACE_TYPE
Definition pair6_12InteractionEnergyProcessor.h:121
BALL::Pair6_12InteractionEnergyProcessor::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition pair6_12InteractionEnergyProcessor.h:115
surface.h