BALL
1.4.2
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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) |
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