BALL::ShiftModule Class Reference
[Shift model classes]
#include <BALL/NMR/shiftModule.h>
Public Member Functions | |
Constructors and Destructors | |
| ShiftModule () | |
| ShiftModule (Parameters ¶meters, const String &name="") | |
| ShiftModule (const ShiftModule &module) | |
| virtual | ~ShiftModule () |
| virtual void | clear () |
Assignment | |
| const ShiftModule & | operator= (const ShiftModule &module) |
Accessors | |
| void | setName (const String &name) |
| const String & | getName () const |
| void | setParameters (Parameters ¶meters) |
| const Parameters * | getParameters () const |
| virtual void | init () |
Processor related methods | |
| virtual bool | start () |
| virtual bool | finish () |
Predicates | |
| bool | isValid () const |
Static Public Attributes | |
Enums and Constants | |
| static const char * | PROPERTY__SHIFT |
Protected Attributes | |
| String | module_name_ |
| Parameters * | parameters_ |
| bool | valid_ |
Detailed Description
A single contribution of a NMR shift model. NMR shift models typically consist of a number of different contributions (e.g. ring current, ansisotopy, etc.). Each of these contributions is implemented in a ShiftModule. Several of these ShiftModules can then be combined to a complete ShiftModel . Since ShiftModules are derived from UnaryProcessor , they can be applied to arbitrary kernel data structures.
- Caveat: The shifts are usually stored in a property of the corresponding atom. Applying the same processor multiply will give incorrect results, as the ShiftModules {add} their shift contribution. Before applying a ShiftModule, these properties can be reset to zero by applying a ClearShiftProcessor .
Constructor & Destructor Documentation
| BALL::ShiftModule::ShiftModule | ( | ) |
Default Constructor
| BALL::ShiftModule::ShiftModule | ( | Parameters & | parameters, | |
| const String & | name = "" | |||
| ) |
Detailed constructor
| BALL::ShiftModule::ShiftModule | ( | const ShiftModule & | module | ) |
Copy constructor
| virtual BALL::ShiftModule::~ShiftModule | ( | ) | [virtual] |
Destructor
Member Function Documentation
| virtual void BALL::ShiftModule::clear | ( | ) | [virtual] |
Clear method. Clear the name and the pointer to the parameters.
Reimplemented in BALL::ShiftModel.
| virtual bool BALL::ShiftModule::finish | ( | ) | [virtual] |
Finish method. This method aborts, if the module is not correctly initialized.
- See also:
- isValid
Reimplemented from BALL::UnaryProcessor< Composite >.
Reimplemented in BALL::AnisotropyShiftProcessor, BALL::EFShiftProcessor, BALL::HaighMallionShiftProcessor, BALL::HBondShiftProcessor, BALL::JohnsonBoveyShiftProcessor, and BALL::ShiftModel.
| const String& BALL::ShiftModule::getName | ( | ) | const |
Return the module name
| const Parameters* BALL::ShiftModule::getParameters | ( | ) | const |
Return a pointer to the parameters
| virtual void BALL::ShiftModule::init | ( | ) | [virtual] |
Parameter initalization. Use this method to implement the extraction and initialization of the module's parameters. init is called by ShiftModel as soon as the ShiftModule is constructed and parameters and name are assigned.
- All implementations in derived classes should set the valid_ flag to true if the initialization was successful and to false otherwise.
Reimplemented in BALL::AnisotropyShiftProcessor, BALL::CreateSpectrumProcessor, BALL::EFShiftProcessor, BALL::HaighMallionShiftProcessor, BALL::HBondShiftProcessor, BALL::JohnsonBoveyShiftProcessor, and BALL::RandomCoilShiftProcessor.
| bool BALL::ShiftModule::isValid | ( | ) | const |
Return the module state. The module is valid if init was executed successfully.
- Returns:
- the module state
Reimplemented in BALL::ShiftModel.
| const ShiftModule& BALL::ShiftModule::operator= | ( | const ShiftModule & | module | ) |
Assignment operator
| void BALL::ShiftModule::setName | ( | const String & | name | ) |
Set the modules name
| void BALL::ShiftModule::setParameters | ( | Parameters & | parameters | ) |
| virtual bool BALL::ShiftModule::start | ( | ) | [virtual] |
Start method. This method aborts, if the module is not correctly initialized.
- See also:
- isValid
Reimplemented from BALL::UnaryProcessor< Composite >.
Reimplemented in BALL::CreateSpectrumProcessor, BALL::EFShiftProcessor, BALL::SimpleExperiment1D, BALL::HBondShiftProcessor, BALL::JohnsonBoveyShiftProcessor, and BALL::ShiftModel.
Member Data Documentation
String BALL::ShiftModule::module_name_ [protected] |
Parameters* BALL::ShiftModule::parameters_ [protected] |
Reimplemented in BALL::ShiftModel.
const char* BALL::ShiftModule::PROPERTY__SHIFT [static] |
Named property to store the shift values. Use this string constant to access the shift values stored in the single atoms.
- Example:
atom.setProperty(ShiftModule::PROPERTY__SHIFT, 0.0);
bool BALL::ShiftModule::valid_ [protected] |
Reimplemented in BALL::ShiftModel.