BALL
1.5.0
include
BALL
SOLVATION
pairExpRDFIntegrator.h
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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: pairExpRDFIntegrator.h,v 1.24 2005/12/23 17:02:00 amoll Exp $
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//
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#ifndef BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
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#define BALL_SOLVATION_PAIREXPRDFINTEGRATOR_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_STRUCTURE_RDFINTEGRATOR_H
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# include <
BALL/STRUCTURE/RDFIntegrator.h
>
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#endif
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#ifndef BALL_MATHS_PIECEWISEFUNCTION_H
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# include <BALL/STRUCTURE/piecewiseFunction.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
PairExpRDFIntegrator
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:
public
RDFIntegrator
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{
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public
:
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BALL_CREATE
(
PairExpRDFIntegrator
)
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struct
BALL_EXPORT
Option
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{
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static
const
char
*
VERBOSITY
;
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static
const
char
*
SAMPLES
;
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};
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struct
BALL_EXPORT
Default
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{
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static
const
int
VERBOSITY
;
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static
const
int
SAMPLES
;
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};
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PairExpRDFIntegrator
();
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PairExpRDFIntegrator
(
const
PairExpRDFIntegrator
& integrator);
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PairExpRDFIntegrator
(
double
alpha,
double
C1,
double
C2,
double
R_ij_o,
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double
k1,
double
k2,
const
RadialDistributionFunction
& rdf);
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virtual
~
PairExpRDFIntegrator
();
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const
PairExpRDFIntegrator
&
operator
=
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(
const
PairExpRDFIntegrator
& integrator) ;
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virtual
void
clear();
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void
setConstants(
double
alpha,
double
C1,
double
C2,
double
R_ij_o,
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double
k1,
double
k2);
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void
getConstants(
double
& alpha,
double
& C1,
double
& C2,
double
& R_ij_o,
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double
& k1,
double
& k2) ;
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double
integrateToInf(
double
from)
const
;
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double
integrateToInf(
double
from,
double
alpha,
double
C1,
double
C2,
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double
R_ij_o,
double
k1,
double
k2);
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double
integrate(
double
from,
double
to)
const
;
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double
integrate(
double
from,
double
to,
double
alpha,
double
C1,
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double
C2,
double
R_ij_o,
double
k1,
double
k2) ;
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virtual
double
operator () (
double
x)
const
;
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bool
operator ==
(
const
PairExpRDFIntegrator
& integrator)
const
;
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Options
options
;
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virtual
void
dump (std::ostream& s = std::cout,
Size
depth = 0)
const
;
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protected
:
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/*_ potential constant
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*/
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double
alpha_
;
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/*_ potential constant
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*/
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double
C1_
;
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/*_ potential constant
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*/
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double
C2_
;
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/*_ potential constant
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*/
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double
R_ij_o_
;
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/*_ geometric correction
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*/
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double
k1_
;
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/*_ geometric correction
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*/
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double
k2_
;
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private
:
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/*_ Integrate an interval numerically.
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@param interval the interval to be integrated
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@return the value of the integral
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*/
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double
numericallyIntegrateInterval(
Interval
interval)
const
;
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/*_ Project a number from the integration beam to the projection beam
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of an atom center for the rdf thingy.
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@param x the value to be projected
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@return the projection of <b> x </b>
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*/
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double
project(
double
x)
const
;
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/*_ Do the reverse of project().
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@param x the valut to be reversly projected
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@return the projection of <b> x </b>
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*/
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double
unproject(
double
x)
const
;
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};
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}
// namespace BALL
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#endif // BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H
BALL::Options
Definition:
options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::PairExpRDFIntegrator::Default::SAMPLES
static const int SAMPLES
Definition:
pairExpRDFIntegrator.h:74
BALL::PairExpRDFIntegrator::options
Options options
Definition:
pairExpRDFIntegrator.h:215
BALL::PairExpRDFIntegrator::alpha_
double alpha_
Definition:
pairExpRDFIntegrator.h:233
BALL_SIZE_TYPE
BALL::PairExpRDFIntegrator::Option::SAMPLES
static const char * SAMPLES
Definition:
pairExpRDFIntegrator.h:62
BALL
Definition:
constants.h:12
BALL::Interval
std::pair< double, double > Interval
Definition:
piecewiseFunction.h:23
BALL::PairExpRDFIntegrator::R_ij_o_
double R_ij_o_
Definition:
pairExpRDFIntegrator.h:245
options.h
BALL::PairExpRDFIntegrator::k1_
double k1_
Definition:
pairExpRDFIntegrator.h:249
BALL::PairExpRDFIntegrator::Option::VERBOSITY
static const char * VERBOSITY
Definition:
pairExpRDFIntegrator.h:56
BALL::PairExpRDFIntegrator::Option
Definition:
pairExpRDFIntegrator.h:49
BALL::RadialDistributionFunction
Definition:
radialDistributionFunction.h:22
BALL::PairExpRDFIntegrator::C1_
double C1_
Definition:
pairExpRDFIntegrator.h:237
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
common.h
BALL::PairExpRDFIntegrator::Default::VERBOSITY
static const int VERBOSITY
Definition:
pairExpRDFIntegrator.h:70
BALL::PairExpRDFIntegrator::C2_
double C2_
Definition:
pairExpRDFIntegrator.h:241
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
RDFIntegrator.h
BALL::PairExpRDFIntegrator::Default
Definition:
pairExpRDFIntegrator.h:65
BALL::PairExpRDFIntegrator::k2_
double k2_
Definition:
pairExpRDFIntegrator.h:253
BALL::PairExpRDFIntegrator
Definition:
pairExpRDFIntegrator.h:37
BALL::RDFIntegrator
Definition:
RDFIntegrator.h:19
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