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BALL
1.4.79
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#include <BALL/QSAR/surfaceDescriptors.h>
Public Member Functions | |
Constructors and Destructors | |
| VdWVolume () | |
| VdWVolume (const VdWVolume &vol) | |
| virtual | ~VdWVolume () |
Assignment | |
| VdWVolume & | operator= (const VdWVolume &vol) |
Public Member Functions inherited from BALL::SurfaceBase | |
| SurfaceBase () | |
| SurfaceBase (const SurfaceBase &sb) | |
| SurfaceBase (const String &name) | |
| SurfaceBase (const String &name, const String &unit) | |
| virtual | ~SurfaceBase () |
| SurfaceBase & | operator= (const SurfaceBase &sb) |
| void | computeAllDescriptors (AtomContainer &ac) |
Public Member Functions inherited from BALL::Descriptor | |
| Descriptor () | |
| Descriptor (const Descriptor &descriptor) | |
| Descriptor (const String &name) | |
| Descriptor (const String &name, const String &unit) | |
| virtual | ~Descriptor () |
| Descriptor & | operator= (const Descriptor &descriptor) |
| Processor::Result | operator() (AtomContainer &ac) |
| const String & | getName () const |
| void | setName (const String &name) |
| void | setUnit (const String &name) |
| const String & | getUnit () const |
| virtual double | compute (AtomContainer &ac) |
Public Member Functions inherited from BALL::UnaryProcessor< AtomContainer > | |
| UnaryProcessor () | |
| UnaryProcessor (const UnaryProcessor &) | |
| virtual | ~UnaryProcessor () |
| virtual bool | start () |
| virtual bool | finish () |
Additional Inherited Members | |
Public Types inherited from BALL::UnaryFunctor< AtomContainer, Processor::Result > | |
| typedef Processor::Result | result_type |
| typedef AtomContainer | argument_type |
| typedef AtomContainer & | argument_reference |
| typedef const AtomContainer & | const_argument_reference |
| typedef AtomContainer * | argument_pointer |
| typedef const AtomContainer * | const_argument_pointer |
Protected Member Functions inherited from BALL::SurfaceBase | |
| bool | isValid_ (AtomContainer &ac) |
| void | calculate_ (AtomContainer &ac) |
Predicates | |
This descriptor calculates the van der Waals volume of the molecule
Definition at line 504 of file surfaceDescriptors.h.
| BALL::VdWVolume::VdWVolume | ( | ) |
Default constructor
| BALL::VdWVolume::VdWVolume | ( | const VdWVolume & | vol | ) |
Copy constructor
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virtual |
Destructor
1.8.7