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pairExpInteractionEnergyProcessor.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: pairExpInteractionEnergyProcessor.h,v 1.20 2005/12/23 17:02:00 amoll Exp $
//
#ifndef BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
#define BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.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_PAIREXPRDFINTEGRATOR_H
# include <BALL/SOLVATION/pairExpRDFIntegrator.h>
#endif
#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
# include <BALL/SOLVATION/solventDescriptor.h>
#endif
// ?????: The constants alpha, C1 and C2 i.e. the K_ij have to be
// embedded in a senseful way.
namespace BALL
{
class BALL_EXPORT PairExpInteractionEnergyProcessor
: public EnergyProcessor
{
public:
BALL_CREATE(PairExpInteractionEnergyProcessor)
// ?????: 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* ALPHA;
static const char* C1;
static const char* C2;
static const char* CLAVERIE_FILENAME;
static const char* USE_RDF;
static const char* RDF_FILENAME;
static const char* SOLVENT_FILENAME;
static const char* SURFACE_TYPE;
static const char* SURFACE_FILENAME;
};
struct BALL_EXPORT Default
{
static const Size VERBOSITY;
static const double ALPHA;
static const double C1;
static const double C2;
static const char* CLAVERIE_FILENAME;
static const bool USE_RDF;
static const char* RDF_FILENAME;
static const char* SOLVENT_FILENAME;
static const Size SURFACE_TYPE;
static const char* SURFACE_FILENAME;
};
PairExpInteractionEnergyProcessor();
PairExpInteractionEnergyProcessor(const
PairExpInteractionEnergyProcessor& proc);
virtual ~PairExpInteractionEnergyProcessor();
const PairExpInteractionEnergyProcessor& operator =
(const PairExpInteractionEnergyProcessor& proc);
virtual void clear();
virtual bool finish();
Options options;
protected:
/*_ Alpha constant from the Kitaygorodski Potential
*/
double alpha_;
/*_ Repulsion constant from the Kitaygorodski Potential
*/
double C1_;
/*_ Dispersion constant from the Kitaygorodski Potential
*/
double C2_;
/*_ The solvent description
*/
SolventDescriptor solvent_;
/*_ The helper class for reading rdf descriptions from an INIFile
*/
RDFParameter rdf_parameter_;
// PairExpRDFIntegrator rdf_integrator_;
private:
void computeClaverieParameters(Atom::Type solvent_type,
Atom::Type solute_type, std::pair<float, float>& parameters);
void getExternalSurface_(
std::vector< std::pair<Vector3, Surface> >& surface_map,
const char* surface_file);
};
} // namespace BALL
#endif // BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
RDFParameter.h
atom.h
BALL::Atom::Type
short Type
Definition atom.h:103
BALL::EnergyProcessor::EnergyProcessor
EnergyProcessor()
BALL::Options
Definition options.h:48
BALL::PairExpInteractionEnergyProcessor::C2_
double C2_
Definition pairExpInteractionEnergyProcessor.h:247
BALL::PairExpInteractionEnergyProcessor::finish
virtual bool finish()
BALL::PairExpInteractionEnergyProcessor::rdf_parameter_
RDFParameter rdf_parameter_
Definition pairExpInteractionEnergyProcessor.h:255
BALL::PairExpInteractionEnergyProcessor::PairExpInteractionEnergyProcessor
PairExpInteractionEnergyProcessor()
BALL::PairExpInteractionEnergyProcessor::solvent_
SolventDescriptor solvent_
Definition pairExpInteractionEnergyProcessor.h:251
BALL::PairExpInteractionEnergyProcessor::options
Options options
Definition pairExpInteractionEnergyProcessor.h:231
BALL::PairExpInteractionEnergyProcessor::alpha_
double alpha_
Definition pairExpInteractionEnergyProcessor.h:239
BALL::PairExpInteractionEnergyProcessor::~PairExpInteractionEnergyProcessor
virtual ~PairExpInteractionEnergyProcessor()
BALL::PairExpInteractionEnergyProcessor::clear
virtual void clear()
BALL::PairExpInteractionEnergyProcessor::SurfaceType
SurfaceType
Definition pairExpInteractionEnergyProcessor.h:64
BALL::PairExpInteractionEnergyProcessor::SURFACE__SAS
@ SURFACE__SAS
Solvent assessible surface.
Definition pairExpInteractionEnergyProcessor.h:68
BALL::PairExpInteractionEnergyProcessor::SURFACE__UNKNOWN
@ SURFACE__UNKNOWN
Unknown surface.
Definition pairExpInteractionEnergyProcessor.h:66
BALL::PairExpInteractionEnergyProcessor::SURFACE__SES
@ SURFACE__SES
Solvent excluding surface.
Definition pairExpInteractionEnergyProcessor.h:70
BALL::PairExpInteractionEnergyProcessor::SURFACE__EXTERNAL
@ SURFACE__EXTERNAL
Use a surface description from a file.
Definition pairExpInteractionEnergyProcessor.h:72
BALL::PairExpInteractionEnergyProcessor::C1_
double C1_
Definition pairExpInteractionEnergyProcessor.h:243
BALL::PairExpInteractionEnergyProcessor::PairExpInteractionEnergyProcessor
PairExpInteractionEnergyProcessor(const PairExpInteractionEnergyProcessor &proc)
BALL::RDFParameter
Definition RDFParameter.h:33
BALL::SolventDescriptor
Definition solventDescriptor.h:63
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
energyProcessor.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
options.h
pairExpRDFIntegrator.h
solventDescriptor.h
BALL::PairExpInteractionEnergyProcessor::Default
Definition pairExpInteractionEnergyProcessor.h:146
BALL::PairExpInteractionEnergyProcessor::Default::SURFACE_TYPE
static const Size SURFACE_TYPE
Definition pairExpInteractionEnergyProcessor.h:175
BALL::PairExpInteractionEnergyProcessor::Default::ALPHA
static const double ALPHA
Definition pairExpInteractionEnergyProcessor.h:157
BALL::PairExpInteractionEnergyProcessor::Default::VERBOSITY
static const Size VERBOSITY
Definition pairExpInteractionEnergyProcessor.h:150
BALL::PairExpInteractionEnergyProcessor::Default::USE_RDF
static const bool USE_RDF
Definition pairExpInteractionEnergyProcessor.h:168
BALL::PairExpInteractionEnergyProcessor::Default::C2
static const double C2
Definition pairExpInteractionEnergyProcessor.h:159
BALL::PairExpInteractionEnergyProcessor::Default::SURFACE_FILENAME
static const char * SURFACE_FILENAME
Definition pairExpInteractionEnergyProcessor.h:180
BALL::PairExpInteractionEnergyProcessor::Default::C1
static const double C1
Definition pairExpInteractionEnergyProcessor.h:158
BALL::PairExpInteractionEnergyProcessor::Default::CLAVERIE_FILENAME
static const char * CLAVERIE_FILENAME
Definition pairExpInteractionEnergyProcessor.h:161
BALL::PairExpInteractionEnergyProcessor::Default::RDF_FILENAME
static const char * RDF_FILENAME
Definition pairExpInteractionEnergyProcessor.h:169
BALL::PairExpInteractionEnergyProcessor::Default::SOLVENT_FILENAME
static const char * SOLVENT_FILENAME
Definition pairExpInteractionEnergyProcessor.h:170
BALL::PairExpInteractionEnergyProcessor::Option
Definition pairExpInteractionEnergyProcessor.h:80
BALL::PairExpInteractionEnergyProcessor::Option::ALPHA
static const char * ALPHA
Definition pairExpInteractionEnergyProcessor.h:97
BALL::PairExpInteractionEnergyProcessor::Option::CLAVERIE_FILENAME
static const char * CLAVERIE_FILENAME
Definition pairExpInteractionEnergyProcessor.h:101
BALL::PairExpInteractionEnergyProcessor::Option::SOLVENT_FILENAME
static const char * SOLVENT_FILENAME
Definition pairExpInteractionEnergyProcessor.h:125
BALL::PairExpInteractionEnergyProcessor::Option::SURFACE_FILENAME
static const char * SURFACE_FILENAME
Definition pairExpInteractionEnergyProcessor.h:137
BALL::PairExpInteractionEnergyProcessor::Option::RDF_FILENAME
static const char * RDF_FILENAME
Definition pairExpInteractionEnergyProcessor.h:117
BALL::PairExpInteractionEnergyProcessor::Option::SURFACE_TYPE
static const char * SURFACE_TYPE
Definition pairExpInteractionEnergyProcessor.h:131
BALL::PairExpInteractionEnergyProcessor::Option::C1
static const char * C1
Definition pairExpInteractionEnergyProcessor.h:98
BALL::PairExpInteractionEnergyProcessor::Option::C2
static const char * C2
Definition pairExpInteractionEnergyProcessor.h:99
BALL::PairExpInteractionEnergyProcessor::Option::USE_RDF
static const char * USE_RDF
Definition pairExpInteractionEnergyProcessor.h:109
BALL::PairExpInteractionEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition pairExpInteractionEnergyProcessor.h:87
surface.h