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johnsonBoveyShiftProcessor.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: johnsonBoveyShiftProcessor.h,v 1.18 2005/12/23 17:01:56 amoll Exp $
//
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_KERNEL_EXPRESSION_H
# include <BALL/KERNEL/expression.h>
#endif
#ifndef BALL_NMR_SHIFTMODULE_H
# include <BALL/NMR/shiftModule.h>
#endif
#ifndef BALL_DATATYPE_STRINGHASHMAP_H
# include <BALL/DATATYPE/stringHashMap.h>
#endif
#ifndef BALL_FORMAT_PARAMETERS_H
# include <BALL/FORMAT/parameters.h>
#endif
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#include <list>
namespace BALL
{
class BALL_EXPORT JohnsonBoveyShiftProcessor
: public ShiftModule
{
public:
BALL_CREATE(JohnsonBoveyShiftProcessor)
struct BALL_EXPORT Ring
{
double radius;
double intensity;
Size electrons;
std::vector<String> atom_names;
bool operator == (const Ring& ring) const;
bool operator != (const Ring& ring) const { return !(*this == ring);}
} ;
static const char* PROPERTY__RING_CURRENT_SHIFT;
JohnsonBoveyShiftProcessor();
virtual ~JohnsonBoveyShiftProcessor();
virtual bool start();
virtual bool finish();
virtual Processor::Result operator () (Composite& composite);
virtual void init();
protected:
std::list<Atom*> proton_list_;
std::list<Atom*> atom_list_;
std::list<Residue*> aromat_list_;
StringHashMap<Ring> rings_;
StringHashMap<Position> residues_with_rings_;
std::vector<Expression> expressions_;
double carlsonEllipticalIntegral1_(double, double, double); // Carlson elliptical Integral of 1st kind
double carlsonEllipticalIntegral2_(double, double, double); // Carlson elliptical Integral of 2nd kind
double legendreEllipticalIntegral1_(double, double); // Legendre elliptical Integral of 1st kind
double legendreEllipticalIntegral2_(double, double); // Legendre elliptical Integral of 2nd kind
};
} // namespace BALL
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Composite
Definition composite.h:74
BALL::JohnsonBoveyShiftProcessor::expressions_
std::vector< Expression > expressions_
Definition johnsonBoveyShiftProcessor.h:121
BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral1_
double legendreEllipticalIntegral1_(double, double)
BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral2_
double carlsonEllipticalIntegral2_(double, double, double)
BALL::JohnsonBoveyShiftProcessor::residues_with_rings_
StringHashMap< Position > residues_with_rings_
Definition johnsonBoveyShiftProcessor.h:120
BALL::JohnsonBoveyShiftProcessor::aromat_list_
std::list< Residue * > aromat_list_
Definition johnsonBoveyShiftProcessor.h:118
BALL::JohnsonBoveyShiftProcessor::atom_list_
std::list< Atom * > atom_list_
Definition johnsonBoveyShiftProcessor.h:117
BALL::JohnsonBoveyShiftProcessor::init
virtual void init()
BALL::JohnsonBoveyShiftProcessor::rings_
StringHashMap< Ring > rings_
Definition johnsonBoveyShiftProcessor.h:119
BALL::JohnsonBoveyShiftProcessor::~JohnsonBoveyShiftProcessor
virtual ~JohnsonBoveyShiftProcessor()
BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral1_
double carlsonEllipticalIntegral1_(double, double, double)
BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral2_
double legendreEllipticalIntegral2_(double, double)
BALL::JohnsonBoveyShiftProcessor::finish
virtual bool finish()
BALL::JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT
static const char * PROPERTY__RING_CURRENT_SHIFT
Definition johnsonBoveyShiftProcessor.h:70
BALL::JohnsonBoveyShiftProcessor::start
virtual bool start()
BALL::JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor
JohnsonBoveyShiftProcessor()
BALL::JohnsonBoveyShiftProcessor::proton_list_
std::list< Atom * > proton_list_
Definition johnsonBoveyShiftProcessor.h:116
BALL::Processor::Result
int Result
Definition processor.h:36
BALL::ShiftModule::ShiftModule
ShiftModule()
BALL::StringHashMap
Definition stringHashMap.h:42
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
expression.h
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
parameterSection.h
parameters.h
shiftModule.h
stringHashMap.h
BALL::JohnsonBoveyShiftProcessor::Ring
Definition johnsonBoveyShiftProcessor.h:51
BALL::JohnsonBoveyShiftProcessor::Ring::electrons
Size electrons
Definition johnsonBoveyShiftProcessor.h:54
BALL::JohnsonBoveyShiftProcessor::Ring::atom_names
std::vector< String > atom_names
Definition johnsonBoveyShiftProcessor.h:55
BALL::JohnsonBoveyShiftProcessor::Ring::intensity
double intensity
Definition johnsonBoveyShiftProcessor.h:53
BALL::JohnsonBoveyShiftProcessor::Ring::radius
double radius
Definition johnsonBoveyShiftProcessor.h:52