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