BALL::PartialChargeBase Class Reference
#include <BALL/QSAR/partialChargeBase.h>
Inheritance diagram for BALL::PartialChargeBase:
Public Member Functions | |
Constructors and Destructors | |
| PartialChargeBase () | |
| PartialChargeBase (const PartialChargeBase &pcb) | |
| PartialChargeBase (const String &name) | |
| PartialChargeBase (const String &name, const String &unit) | |
| virtual | ~PartialChargeBase () |
Assignment | |
| PartialChargeBase & | operator= (const PartialChargeBase &pcb) |
Protected Member Functions | |
Predicates | |
| bool | isValid_ (AtomContainer &ac) |
Protected Attributes | |
| String | data_folder_ |
Accessors | |
|
| |
| void | computeAllDescriptors (AtomContainer &ac) |
| void | setDataFolder (const char *folder) |
| void | calculate_ (AtomContainer &ac) |
Detailed Description
Generic QSAR molecular partial charge descriptor class \
Definition at line 18 of file partialChargeBase.h.
Constructor & Destructor Documentation
| BALL::PartialChargeBase::PartialChargeBase | ( | ) |
Default constructor
| BALL::PartialChargeBase::PartialChargeBase | ( | const PartialChargeBase & | pcb | ) |
Copy constructor
| BALL::PartialChargeBase::PartialChargeBase | ( | const String & | name | ) |
Named constructor
Named unity constructor
| virtual BALL::PartialChargeBase::~PartialChargeBase | ( | ) | [virtual] |
Destructor
Member Function Documentation
| void BALL::PartialChargeBase::calculate_ | ( | AtomContainer & | ac | ) | [protected, virtual] |
Reimplemented from BALL::Descriptor.
| void BALL::PartialChargeBase::computeAllDescriptors | ( | AtomContainer & | ac | ) |
| bool BALL::PartialChargeBase::isValid_ | ( | AtomContainer & | ac | ) | [protected, virtual] |
Reimplemented from BALL::Descriptor.
| PartialChargeBase& BALL::PartialChargeBase::operator= | ( | const PartialChargeBase & | pcb | ) |
Assignment Operator
| void BALL::PartialChargeBase::setDataFolder | ( | const char * | folder | ) |
Member Data Documentation
String BALL::PartialChargeBase::data_folder_ [protected] |
Definition at line 79 of file partialChargeBase.h.
