BALL::JohnsonBoveyShiftProcessor Class Reference
[Shift
modules]
Shift assignment
processor implementing Johnson Bovey theory. More...
#include <johnsonBoveyShiftProcessor.h>
Inheritance diagram for BALL::JohnsonBoveyShiftProcessor:
[legend]
Public Member Functions |
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Constructors and Destructors
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| JohnsonBoveyShiftProcessor () | |
| Default constructor. |
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| virtual | ~JohnsonBoveyShiftProcessor () |
| Destructor. |
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Processor specific functions.
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| virtual bool | start () |
| Start method. |
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| virtual bool | finish () |
| Finish method. |
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| virtual Processor::Result | operator() (Composite &composite) |
| Application method. |
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Accessors
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| virtual void | init () |
| Initialize all parameters
required. |
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Static Public Attributes |
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Enums and Constants
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| static const char * | PROPERTY__RING_CURRENT_SHIFT |
| A symbolic name for the ring current
contribution to the chemical shift. |
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Protected Member Functions |
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| double | carlsonEllipticalIntegral1_ (double, double, double) |
| double | carlsonEllipticalIntegral2_ (double, double, double) |
| double | legendreEllipticalIntegral1_ (double, double) |
| double | legendreEllipticalIntegral2_ (double, double) |
Protected Attributes |
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| 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_ |
Detailed Description
Shift assignment processor implementing Johnson Bovey theory.Member Data Documentation
const char*
BALL::JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT
[static] |
A symbolic name for the ring current contribution to the chemical shift.
- See also:
- ShiftModule::PROPERTY__SHIFT
