BALL
1.5.0
|
#include <BALL/NMR/randomCoilShiftProcessor.h>
Public Member Functions | |
Constructors and Destructors | |
RandomCoilShiftProcessor () | |
RandomCoilShiftProcessor (const RandomCoilShiftProcessor &processor) | |
virtual | ~RandomCoilShiftProcessor () |
Accessors | |
virtual void | init () |
![]() | |
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 |
virtual bool | start () |
virtual bool | finish () |
bool | isValid () const |
![]() | |
UnaryProcessor () | |
UnaryProcessor (const UnaryProcessor &) | |
virtual | ~UnaryProcessor () |
Static Public Attributes | |
Enums and Constants | |
static const char * | PROPERTY__RANDOM_COIL_SHIFT |
![]() | |
static const char * | PROPERTY__SHIFT |
static const char * | PROPERTY__EXPERIMENTAL__SHIFT |
Processor specific functions. | |
StringHashMap< float > | shift_map_ |
virtual Processor::Result | operator() (Composite &composite) |
Additional Inherited Members | |
![]() | |
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 |
![]() | |
String | module_name_ |
Parameters * | parameters_ |
bool | valid_ |
BALL::RandomCoilShiftProcessor::RandomCoilShiftProcessor | ( | ) |
Default constructor.
BALL::RandomCoilShiftProcessor::RandomCoilShiftProcessor | ( | const RandomCoilShiftProcessor & | processor | ) |
Copy constructor.
|
virtual |
Destructor
|
virtual |
Initialize the module. This method fails if no Parameters object was assigned or the parameter file does not contain the proper section (RandomCoilShifts
). The random coil shift as read from the parameter file are stored in {\tt shift_map_}. If the method terminates correctly, the module is valid.
Reimplemented from BALL::ShiftModule.
|
virtual |
Application method. For all atom objects, the random coil shift contribution as read from the parameter files is determined, stored in the named property RandomCoilShiftProcessor::PROPERTY__RANDOM_COIL_SHIFT, and added to the total chemical shift contribution, stored in the named property ShiftModule::PROPERTY__SHIFT .
Reimplemented from BALL::UnaryProcessor< Composite >.
|
static |
A symbolic name for the random coil contribution to the chemical shift
Definition at line 34 of file randomCoilShiftProcessor.h.
|
protected |
Definition at line 87 of file randomCoilShiftProcessor.h.