BALL
1.5.0
include
BALL
SOLVATION
pierottiCavFreeEnergyProcessor.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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// $Id: pierottiCavFreeEnergyProcessor.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
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//
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#ifndef BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H
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#define BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.h
>
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#endif
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#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
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# include <
BALL/ENERGY/energyProcessor.h
>
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#endif
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#ifndef BALL_DATATYPE_OPTIONS_H
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# include <
BALL/DATATYPE/options.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
PierottiCavFreeEnergyProcessor
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:
public
EnergyProcessor
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{
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public
:
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struct
Option
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{
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static
const
char
*
VERBOSITY
;
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static
const
char
*
SOLVENT_NUMBER_DENSITY
;
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static
const
char
*
PRESSURE
;
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static
const
char
*
ABSOLUTE_TEMPERATURE
;
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static
const
char
*
PROBE_RADIUS
;
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};
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struct
Default
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{
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static
const
int
VERBOSITY
;
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static
const
float
SOLVENT_NUMBER_DENSITY
;
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static
const
float
PRESSURE
;
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static
const
float
ABSOLUTE_TEMPERATURE
;
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static
const
float
PROBE_RADIUS
;
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};
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PierottiCavFreeEnergyProcessor
();
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PierottiCavFreeEnergyProcessor
(
const
PierottiCavFreeEnergyProcessor
& proc);
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virtual
~
PierottiCavFreeEnergyProcessor
();
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const
PierottiCavFreeEnergyProcessor
& operator = (
const
PierottiCavFreeEnergyProcessor
& proc);
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virtual
void
clear();
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bool
operator ==
(
const
PierottiCavFreeEnergyProcessor
& proc)
const
;
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virtual
bool
finish();
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Options
options
;
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private
:
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void
setDefaultOptions();
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};
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}
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#endif // BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H
BALL::PierottiCavFreeEnergyProcessor::Option::PROBE_RADIUS
static const char * PROBE_RADIUS
Definition:
pierottiCavFreeEnergyProcessor.h:83
BALL::PierottiCavFreeEnergyProcessor
Definition:
pierottiCavFreeEnergyProcessor.h:32
energyProcessor.h
BALL::Options
Definition:
options.h:46
BALL::PierottiCavFreeEnergyProcessor::Option::ABSOLUTE_TEMPERATURE
static const char * ABSOLUTE_TEMPERATURE
Definition:
pierottiCavFreeEnergyProcessor.h:74
BALL::PierottiCavFreeEnergyProcessor::Default::VERBOSITY
static const int VERBOSITY
Definition:
pierottiCavFreeEnergyProcessor.h:95
BALL::PierottiCavFreeEnergyProcessor::Option::SOLVENT_NUMBER_DENSITY
static const char * SOLVENT_NUMBER_DENSITY
Definition:
pierottiCavFreeEnergyProcessor.h:57
BALL::PierottiCavFreeEnergyProcessor::Default::ABSOLUTE_TEMPERATURE
static const float ABSOLUTE_TEMPERATURE
Definition:
pierottiCavFreeEnergyProcessor.h:114
BALL::PierottiCavFreeEnergyProcessor::Default::PROBE_RADIUS
static const float PROBE_RADIUS
Definition:
pierottiCavFreeEnergyProcessor.h:121
BALL
Definition:
constants.h:12
options.h
BALL::PierottiCavFreeEnergyProcessor::options
Options options
Definition:
pierottiCavFreeEnergyProcessor.h:178
BALL::PierottiCavFreeEnergyProcessor::Default
Definition:
pierottiCavFreeEnergyProcessor.h:90
BALL::PierottiCavFreeEnergyProcessor::Option::VERBOSITY
static const char * VERBOSITY
Definition:
pierottiCavFreeEnergyProcessor.h:49
BALL::EnergyProcessor
Definition:
energyProcessor.h:30
BALL::PierottiCavFreeEnergyProcessor::Option::PRESSURE
static const char * PRESSURE
Definition:
pierottiCavFreeEnergyProcessor.h:66
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
common.h
BALL::PierottiCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition:
pierottiCavFreeEnergyProcessor.h:102
BALL::PierottiCavFreeEnergyProcessor::Default::PRESSURE
static const float PRESSURE
Definition:
pierottiCavFreeEnergyProcessor.h:108
BALL::PierottiCavFreeEnergyProcessor::Option
Definition:
pierottiCavFreeEnergyProcessor.h:42
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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