BALL
1.5.0
include
BALL
SOLVATION
reissCavFreeEnergyProcessor.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: reissCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:02:00 amoll Exp $
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//
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#ifndef BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H
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#define BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_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
ReissCavFreeEnergyProcessor
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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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ReissCavFreeEnergyProcessor
();
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ReissCavFreeEnergyProcessor
(
const
ReissCavFreeEnergyProcessor
& proc);
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virtual
~
ReissCavFreeEnergyProcessor
();
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const
ReissCavFreeEnergyProcessor
&
operator
=
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(
const
ReissCavFreeEnergyProcessor
& proc);
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virtual
void
clear();
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bool
operator ==
(
const
ReissCavFreeEnergyProcessor
& 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_REISSCAVFREEENERGYPROCESSOR_H
BALL::Options
Definition:
options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
energyProcessor.h
BALL::ReissCavFreeEnergyProcessor::Default
Definition:
reissCavFreeEnergyProcessor.h:91
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::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::options
Options options
Definition:
reissCavFreeEnergyProcessor.h:181
BALL::ReissCavFreeEnergyProcessor::Option
Definition:
reissCavFreeEnergyProcessor.h:43
BALL
Definition:
constants.h:12
options.h
BALL::ReissCavFreeEnergyProcessor::Default::SOLVENT_NUMBER_DENSITY
static const float SOLVENT_NUMBER_DENSITY
Definition:
reissCavFreeEnergyProcessor.h:103
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::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
common.h
BALL::EnergyProcessor
Definition:
energyProcessor.h:30
BALL::ReissCavFreeEnergyProcessor::Option::PRESSURE
static const char * PRESSURE
Definition:
reissCavFreeEnergyProcessor.h:67
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
Definition:
reissCavFreeEnergyProcessor.h:33
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