BALL::EnergyProcessor Class Reference
[Miscellaneous]
Processor for
energy calculations. More...
#include <energyProcessor.h>
Inheritance diagram for BALL::EnergyProcessor:
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Public Member Functions |
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Constructors and Destructors
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| EnergyProcessor () | |
| Default constructor. |
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| EnergyProcessor (const EnergyProcessor &proc) | |
| Copy constructor. |
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| virtual | ~EnergyProcessor () |
| Destructor. |
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Assignment
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| const EnergyProcessor & | operator= (const EnergyProcessor &proc) |
| Assignment operator. |
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| virtual void | clear () |
| Clear method. |
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Processor related methods
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| virtual bool | start () |
| Start-function. |
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| virtual Processor::Result | operator() (AtomContainer &fragment) |
| Operator-function. |
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Accessors
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| double | getEnergy () const |
| Return the computed
energy. |
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Predicates
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| bool | isValid () const |
| Validity. |
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| bool | operator== (const EnergyProcessor &proc) const |
| Equality operator. |
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Protected Attributes |
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| const AtomContainer * | fragment_ |
| double | energy_ |
| bool | valid_ |
Detailed Description
Processor for energy calculations.With this class we provide an interface to different (free) energy calculations.
Member Function Documentation
| virtual Processor::Result BALL::EnergyProcessor::operator() | ( | AtomContainer & | fragment | ) | [virtual] |
Operator-function.
This function only stores the AtomContainer.
Reimplemented from BALL::UnaryProcessor< AtomContainer >.
