BALL
1.4.79
|
#include <BALL/QSAR/surfaceDescriptors.h>
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 returns the fraction of the atomic SAS van der Waals surface, where the partial charge is positive and the atoms are polar. It is calculated by deviding the positive polar van der Waals surface by the van der Waals surface area of the molecule
Definition at line 330 of file surfaceDescriptors.h.
BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface | ( | ) |
Default constructor
BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface | ( | const RelPositivePolarVdWSurface & | rpps | ) |
Copy constructor
|
virtual |
Destructor
|
virtual |
Reimplemented from BALL::Descriptor.
RelPositivePolarVdWSurface& BALL::RelPositivePolarVdWSurface::operator= | ( | const RelPositivePolarVdWSurface & | rpps | ) |
Assignment operator