BALL
1.5.0
include
BALL
NMR
johnsonBoveyShiftProcessor.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: johnsonBoveyShiftProcessor.h,v 1.18 2005/12/23 17:01:56 amoll Exp $
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//
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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_KERNEL_EXPRESSION_H
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# include <
BALL/KERNEL/expression.h
>
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#endif
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#ifndef BALL_NMR_SHIFTMODULE_H
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# include <
BALL/NMR/shiftModule.h
>
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#endif
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#ifndef BALL_DATATYPE_STRINGHASHMAP_H
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# include <
BALL/DATATYPE/stringHashMap.h
>
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#endif
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#ifndef BALL_FORMAT_PARAMETERS_H
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# include <
BALL/FORMAT/parameters.h
>
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#endif
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#ifndef BALL_FORMAT_PARAMETERSECTION_H
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# include <
BALL/FORMAT/parameterSection.h
>
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#endif
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#include <list>
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namespace
BALL
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{
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class
BALL_EXPORT
JohnsonBoveyShiftProcessor
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:
public
ShiftModule
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{
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public
:
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BALL_CREATE
(
JohnsonBoveyShiftProcessor
)
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struct
BALL_EXPORT
Ring
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{
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double
radius
;
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double
intensity
;
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Size
electrons
;
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std::vector<String>
atom_names
;
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bool
operator ==
(
const
Ring
& ring)
const
;
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bool
operator !=
(
const
Ring
& ring)
const
{
return
!(*
this
== ring);}
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} ;
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static
const
char
*
PROPERTY__RING_CURRENT_SHIFT
;
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JohnsonBoveyShiftProcessor
();
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virtual
~
JohnsonBoveyShiftProcessor
();
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virtual
bool
start();
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virtual
bool
finish();
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virtual
Processor::Result
operator () (
Composite
& composite);
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virtual
void
init();
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protected
:
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std::list<Atom*>
proton_list_
;
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std::list<Atom*>
atom_list_
;
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std::list<Residue*>
aromat_list_
;
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StringHashMap<Ring>
rings_
;
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StringHashMap<Position>
residues_with_rings_
;
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std::vector<Expression>
expressions_
;
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double
carlsonEllipticalIntegral1_(
double
,
double
,
double
);
// Carlson elliptical Integral of 1st kind
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double
carlsonEllipticalIntegral2_(
double
,
double
,
double
);
// Carlson elliptical Integral of 2nd kind
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double
legendreEllipticalIntegral1_(
double
,
double
);
// Legendre elliptical Integral of 1st kind
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double
legendreEllipticalIntegral2_(
double
,
double
);
// Legendre elliptical Integral of 2nd kind
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};
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}
// namespace BALL
BALL::JohnsonBoveyShiftProcessor::aromat_list_
std::list< Residue * > aromat_list_
Definition:
johnsonBoveyShiftProcessor.h:118
BALL::JohnsonBoveyShiftProcessor::Ring::atom_names
std::vector< String > atom_names
Definition:
johnsonBoveyShiftProcessor.h:55
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::JohnsonBoveyShiftProcessor::Ring::electrons
Size electrons
Definition:
johnsonBoveyShiftProcessor.h:54
BALL::operator!=
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
BALL::JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT
static const char * PROPERTY__RING_CURRENT_SHIFT
Definition:
johnsonBoveyShiftProcessor.h:70
parameterSection.h
BALL::StringHashMap
Definition:
stringHashMap.h:40
BALL_SIZE_TYPE
BALL::JohnsonBoveyShiftProcessor::Ring
Definition:
johnsonBoveyShiftProcessor.h:50
stringHashMap.h
BALL::JohnsonBoveyShiftProcessor::rings_
StringHashMap< Ring > rings_
Definition:
johnsonBoveyShiftProcessor.h:119
BALL::JohnsonBoveyShiftProcessor::proton_list_
std::list< Atom * > proton_list_
Definition:
johnsonBoveyShiftProcessor.h:116
BALL
Definition:
constants.h:12
shiftModule.h
expression.h
BALL::JohnsonBoveyShiftProcessor::residues_with_rings_
StringHashMap< Position > residues_with_rings_
Definition:
johnsonBoveyShiftProcessor.h:120
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
BALL::JohnsonBoveyShiftProcessor::Ring::radius
double radius
Definition:
johnsonBoveyShiftProcessor.h:52
common.h
BALL::JohnsonBoveyShiftProcessor::expressions_
std::vector< Expression > expressions_
Definition:
johnsonBoveyShiftProcessor.h:121
BALL::Composite
Definition:
composite.h:71
BALL::JohnsonBoveyShiftProcessor::Ring::intensity
double intensity
Definition:
johnsonBoveyShiftProcessor.h:53
BALL::Processor::Result
int Result
Definition:
processor.h:36
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL::JohnsonBoveyShiftProcessor
Definition:
johnsonBoveyShiftProcessor.h:38
BALL::ShiftModule
Definition:
shiftModule.h:41
BALL::JohnsonBoveyShiftProcessor::atom_list_
std::list< Atom * > atom_list_
Definition:
johnsonBoveyShiftProcessor.h:117
parameters.h
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