BALL
1.4.79
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#include <BALL/NMR/johnsonBoveyShiftProcessor.h>
Classes | |
struct | Ring |
Public Member Functions | |
Constructors and Destructors | |
JohnsonBoveyShiftProcessor () | |
virtual | ~JohnsonBoveyShiftProcessor () |
Processor specific functions. | |
virtual bool | start () |
virtual bool | finish () |
virtual Processor::Result | operator() (Composite &composite) |
Accessors | |
virtual void | init () |
Public Member Functions inherited from BALL::ShiftModule | |
ShiftModule () | |
ShiftModule (Parameters ¶meters, const String &name="") | |
ShiftModule (const ShiftModule &module) | |
virtual | ~ShiftModule () |
virtual void | clear () |
const ShiftModule & | operator= (const ShiftModule &module) |
void | setName (const String &name) |
const String & | getName () const |
void | setParameters (Parameters ¶meters) |
const Parameters * | getParameters () const |
bool | isValid () const |
Public Member Functions inherited from BALL::UnaryProcessor< Composite > | |
UnaryProcessor () | |
UnaryProcessor (const UnaryProcessor &) | |
virtual | ~UnaryProcessor () |
Static Public Attributes | |
Enums and Constants | |
static const char * | PROPERTY__RING_CURRENT_SHIFT |
Static Public Attributes inherited from BALL::ShiftModule | |
static const char * | PROPERTY__SHIFT |
static const char * | PROPERTY__EXPERIMENTAL__SHIFT |
Protected Member Functions | |
double | carlsonEllipticalIntegral1_ (double, double, double) |
double | carlsonEllipticalIntegral2_ (double, double, double) |
double | legendreEllipticalIntegral1_ (double, double) |
double | legendreEllipticalIntegral2_ (double, double) |
Protected Attributes | |
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_ |
Protected Attributes inherited from BALL::ShiftModule | |
String | module_name_ |
Parameters * | parameters_ |
bool | valid_ |
Additional Inherited Members | |
Public Types inherited from BALL::UnaryFunctor< Composite, Processor::Result > | |
typedef Processor::Result | result_type |
typedef Composite | argument_type |
typedef Composite & | argument_reference |
typedef const Composite & | const_argument_reference |
typedef Composite * | argument_pointer |
typedef const Composite * | const_argument_pointer |
Shift assignment processor implementing Johnson Bovey theory.
Definition at line 38 of file johnsonBoveyShiftProcessor.h.
BALL::JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor | ( | ) |
Default constructor.
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Destructor
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Finish method.
Reimplemented from BALL::ShiftModule.
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Initialize all parameters required
Reimplemented from BALL::ShiftModule.
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Application method
Reimplemented from BALL::UnaryProcessor< Composite >.
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Start method.
Reimplemented from BALL::ShiftModule.
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Definition at line 118 of file johnsonBoveyShiftProcessor.h.
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Definition at line 117 of file johnsonBoveyShiftProcessor.h.
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Definition at line 121 of file johnsonBoveyShiftProcessor.h.
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A symbolic name for the ring current contribution to the chemical shift
Definition at line 70 of file johnsonBoveyShiftProcessor.h.
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Definition at line 116 of file johnsonBoveyShiftProcessor.h.
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Definition at line 120 of file johnsonBoveyShiftProcessor.h.
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Definition at line 119 of file johnsonBoveyShiftProcessor.h.