BALL
1.5.0
include
BALL
SOLVATION
electrostaticPotentialCalculator.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: electrostaticPotentialCalculator.h,v 1.10 2005/12/23 17:01:59 amoll Exp $
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//
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#ifndef BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
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#define BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
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#ifndef BALL_KERNEL_SYSTEM_H
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# include <
BALL/KERNEL/system.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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#ifndef BALL_STRUCTURE_DEFAULTPROCESSORS_H
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# include <
BALL/STRUCTURE/defaultProcessors.h
>
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#endif
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namespace
BALL
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{
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class
FragmentDB;
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class
BALL_EXPORT
ElectrostaticPotentialCalculator
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{
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BALL_CREATE
(
ElectrostaticPotentialCalculator
)
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public
:
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struct
Option
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{
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static
const
char
*
LOCALITY
;
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};
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struct
Default
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{
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static
const
bool
LOCALITY
;
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};
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ElectrostaticPotentialCalculator
()
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;
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ElectrostaticPotentialCalculator
(
const
ElectrostaticPotentialCalculator
& epc)
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;
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virtual
~
ElectrostaticPotentialCalculator
()
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;
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void
apply(
System
&S);
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void
setFragmentDB(
const
FragmentDB
*
db
)
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;
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const
FragmentDB
* getFragmentDB()
const
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;
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float
operator() (
const
Vector3
& pos)
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;
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Options
options
;
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//_@{
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protected
:
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System
mySys_
;
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FragmentDB
*
frag_db_
;
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AssignRadiusProcessor
radii_
;
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AssignChargeProcessor
charges_
;
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//_@}
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};
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}
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#endif // BALL_SOLVATION_ELECTROSTATICPOTENTIALCALCULATOR_H
BALL::ElectrostaticPotentialCalculator::radii_
AssignRadiusProcessor radii_
Definition:
electrostaticPotentialCalculator.h:127
BALL::ElectrostaticPotentialCalculator::Default
Definition:
electrostaticPotentialCalculator.h:52
BALL::Options
Definition:
options.h:46
BALL::ElectrostaticPotentialCalculator::Option::LOCALITY
static const char * LOCALITY
Definition:
electrostaticPotentialCalculator.h:47
BALL::ElectrostaticPotentialCalculator::options
Options options
Definition:
electrostaticPotentialCalculator.h:115
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::ElectrostaticPotentialCalculator
Definition:
electrostaticPotentialCalculator.h:33
system.h
defaultProcessors.h
BALL::TVector3< float >
BALL::System
Definition:
KERNEL/system.h:38
db
db
Definition:
GAFFTypeProcessor.h:72
BALL
Definition:
constants.h:12
options.h
BALL::AssignRadiusProcessor
Definition:
defaultProcessors.h:62
BALL::ElectrostaticPotentialCalculator::Option
Definition:
electrostaticPotentialCalculator.h:43
BALL::ElectrostaticPotentialCalculator::mySys_
System mySys_
Definition:
electrostaticPotentialCalculator.h:123
BALL::ElectrostaticPotentialCalculator::charges_
AssignChargeProcessor charges_
Definition:
electrostaticPotentialCalculator.h:129
BALL::FragmentDB
Definition:
fragmentDB.h:44
BALL::ElectrostaticPotentialCalculator::frag_db_
FragmentDB * frag_db_
Definition:
electrostaticPotentialCalculator.h:125
BALL::ElectrostaticPotentialCalculator::Default::LOCALITY
static const bool LOCALITY
Definition:
electrostaticPotentialCalculator.h:57
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL::AssignChargeProcessor
Definition:
defaultProcessors.h:144
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