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reissCavFreeEnergyProcessor.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: reissCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:02:00 amoll Exp $
//
#ifndef BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H
#define BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
# include <BALL/ENERGY/energyProcessor.h>
#endif
#ifndef BALL_DATATYPE_OPTIONS_H
# include <BALL/DATATYPE/options.h>
#endif
namespace BALL
{
class BALL_EXPORT ReissCavFreeEnergyProcessor
: public EnergyProcessor
{
public:
struct Option
{
static const char* VERBOSITY;
static const char* SOLVENT_NUMBER_DENSITY;
static const char* PRESSURE;
static const char* ABSOLUTE_TEMPERATURE;
static const char* PROBE_RADIUS;
};
struct Default
{
static const int VERBOSITY;
static const float SOLVENT_NUMBER_DENSITY;
static const float PRESSURE;
static const float ABSOLUTE_TEMPERATURE;
static const float PROBE_RADIUS;
};
ReissCavFreeEnergyProcessor();
ReissCavFreeEnergyProcessor(const ReissCavFreeEnergyProcessor& proc);
virtual ~ReissCavFreeEnergyProcessor();
const ReissCavFreeEnergyProcessor& operator =
(const ReissCavFreeEnergyProcessor& proc);
virtual void clear();
bool operator == (const ReissCavFreeEnergyProcessor& proc) const;
virtual bool finish();
Options options;
private:
void setDefaultOptions();
};
}
#endif // BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::EnergyProcessor::EnergyProcessor
EnergyProcessor()
BALL::Options
Definition options.h:48
BALL::ReissCavFreeEnergyProcessor::options
Options options
Definition reissCavFreeEnergyProcessor.h:181
BALL::ReissCavFreeEnergyProcessor::clear
virtual void clear()
BALL::ReissCavFreeEnergyProcessor::~ReissCavFreeEnergyProcessor
virtual ~ReissCavFreeEnergyProcessor()
BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor
ReissCavFreeEnergyProcessor()
BALL::ReissCavFreeEnergyProcessor::ReissCavFreeEnergyProcessor
ReissCavFreeEnergyProcessor(const ReissCavFreeEnergyProcessor &proc)
BALL::ReissCavFreeEnergyProcessor::finish
virtual bool finish()
common.h
energyProcessor.h
BALL
Definition constants.h:13
options.h
BALL::ReissCavFreeEnergyProcessor::Default
Definition reissCavFreeEnergyProcessor.h:92
BALL::ReissCavFreeEnergyProcessor::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition reissCavFreeEnergyProcessor.h:122
BALL::ReissCavFreeEnergyProcessor::Default::PRESSURE
static const float PRESSURE
Definition reissCavFreeEnergyProcessor.h:109
BALL::ReissCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition reissCavFreeEnergyProcessor.h:103
BALL::ReissCavFreeEnergyProcessor::Default::VERBOSITY
static const int VERBOSITY
Definition reissCavFreeEnergyProcessor.h:96
BALL::ReissCavFreeEnergyProcessor::Default::ABSOLUTE_TEMPERATURE
static const float ABSOLUTE_TEMPERATURE
Definition reissCavFreeEnergyProcessor.h:115
BALL::ReissCavFreeEnergyProcessor::Option
Definition reissCavFreeEnergyProcessor.h:44
BALL::ReissCavFreeEnergyProcessor::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition reissCavFreeEnergyProcessor.h:58
BALL::ReissCavFreeEnergyProcessor::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition reissCavFreeEnergyProcessor.h:84
BALL::ReissCavFreeEnergyProcessor::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition reissCavFreeEnergyProcessor.h:75
BALL::ReissCavFreeEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition reissCavFreeEnergyProcessor.h:50
BALL::ReissCavFreeEnergyProcessor::Option::PRESSURE
static const char * PRESSURE
Definition reissCavFreeEnergyProcessor.h:67