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PCMCavFreeEnergyProcessor.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: PCMCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:01:59 amoll Exp $
//
#ifndef BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H
#define BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_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 PCMCavFreeEnergyProcessor
: public EnergyProcessor
{
public:
struct BALL_EXPORT Option
{
static const char* VERBOSITY;
static const char* SOLVENT_NUMBER_DENSITY;
static const char* ABSOLUTE_TEMPERATURE;
static const char* PROBE_RADIUS;
};
struct BALL_EXPORT Default
{
static const int VERBOSITY;
static const float SOLVENT_NUMBER_DENSITY;
static const float ABSOLUTE_TEMPERATURE;
static const float PROBE_RADIUS;
};
PCMCavFreeEnergyProcessor();
PCMCavFreeEnergyProcessor(const PCMCavFreeEnergyProcessor& proc);
virtual ~PCMCavFreeEnergyProcessor();
const PCMCavFreeEnergyProcessor& operator = (const PCMCavFreeEnergyProcessor& proc);
virtual void clear();
bool operator == (const PCMCavFreeEnergyProcessor& proc) const;
virtual bool finish();
Options options;
};
}
#endif // BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::EnergyProcessor::EnergyProcessor
EnergyProcessor()
BALL::Options
Definition options.h:48
BALL::PCMCavFreeEnergyProcessor::clear
virtual void clear()
BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor
PCMCavFreeEnergyProcessor(const PCMCavFreeEnergyProcessor &proc)
BALL::PCMCavFreeEnergyProcessor::~PCMCavFreeEnergyProcessor
virtual ~PCMCavFreeEnergyProcessor()
BALL::PCMCavFreeEnergyProcessor::finish
virtual bool finish()
BALL::PCMCavFreeEnergyProcessor::options
Options options
Definition PCMCavFreeEnergyProcessor.h:163
BALL::PCMCavFreeEnergyProcessor::PCMCavFreeEnergyProcessor
PCMCavFreeEnergyProcessor()
common.h
energyProcessor.h
BALL
Definition constants.h:13
options.h
BALL::PCMCavFreeEnergyProcessor::Default
Definition PCMCavFreeEnergyProcessor.h:82
BALL::PCMCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition PCMCavFreeEnergyProcessor.h:93
BALL::PCMCavFreeEnergyProcessor::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition PCMCavFreeEnergyProcessor.h:106
BALL::PCMCavFreeEnergyProcessor::Default::VERBOSITY
static const int VERBOSITY
Definition PCMCavFreeEnergyProcessor.h:86
BALL::PCMCavFreeEnergyProcessor::Default::ABSOLUTE_TEMPERATURE
static const float ABSOLUTE_TEMPERATURE
Definition PCMCavFreeEnergyProcessor.h:99
BALL::PCMCavFreeEnergyProcessor::Option
Definition PCMCavFreeEnergyProcessor.h:43
BALL::PCMCavFreeEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition PCMCavFreeEnergyProcessor.h:49
BALL::PCMCavFreeEnergyProcessor::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition PCMCavFreeEnergyProcessor.h:65
BALL::PCMCavFreeEnergyProcessor::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition PCMCavFreeEnergyProcessor.h:57
BALL::PCMCavFreeEnergyProcessor::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition PCMCavFreeEnergyProcessor.h:74