BALL 1.5.0
|
#include <BALL/QSAR/surfaceDescriptors.h>
Additional Inherited Members | |
![]() | |
typedef ResultType | result_type |
typedef ArgumentType | argument_type |
typedef ArgumentType & | argument_reference |
typedef const ArgumentType & | const_argument_reference |
typedef ArgumentType * | argument_pointer |
typedef const ArgumentType * | const_argument_pointer |
![]() | |
bool | isValid_ (AtomContainer &ac) |
void | calculate_ (AtomContainer &ac) |
![]() |
This descriptor returns the fraction of the atomic SAS van der Waals surface, where the partial charge is positive. It is calculated by deviding the positive van der Waals area by the molecules van der Waals surface area.
Definition at line 241 of file surfaceDescriptors.h.
BALL::RelPositiveVdWSurface::RelPositiveVdWSurface | ( | ) |
Default constructor
BALL::RelPositiveVdWSurface::RelPositiveVdWSurface | ( | const RelPositiveVdWSurface & | rps | ) |
Copy constructor
|
virtual |
Destructor
|
virtual |
Reimplemented from BALL::Descriptor.
RelPositiveVdWSurface & BALL::RelPositiveVdWSurface::operator= | ( | const RelPositiveVdWSurface & | rps | ) |
Assginment operator