BALL::SimpleBase Class Reference
#include <BALL/QSAR/simpleBase.h>
Inheritance diagram for BALL::SimpleBase:
Public Member Functions | |
Constructors and Destructors | |
| SimpleBase () | |
| SimpleBase (const SimpleBase &sb) | |
| SimpleBase (const String &name) | |
| SimpleBase (const String &name, const String &unit) | |
| virtual | ~SimpleBase () |
Assignment | |
| virtual SimpleBase & | operator= (const SimpleBase &sb) |
Predicates | |
|
| |
| String | data_folder_ |
| bool | isValid_ (AtomContainer &ac) |
| bool | isHydrophobic_ (const Atom *atom) const |
Accessors | |
|
| |
| void | computeAllDescriptors (AtomContainer &ac) |
| void | setDataFolder (const char *folder) |
| void | calculate_ (AtomContainer &ac) |
| double | calcPrincipalMomentOfInertia_ (double &pmi_x, double &pmi_y, double &pmi_z, AtomContainer &ac) |
| void | readAtomicPolarizabilities_ (std::vector< float > &polarizabilities) |
| float | getAtomicPolarizability_ (int atomic_number) |
Detailed Description
QSAR molecular simple descriptors base class, this class implements some methods to calculate simple descriptors. \
Definition at line 20 of file simpleBase.h.
Constructor & Destructor Documentation
| BALL::SimpleBase::SimpleBase | ( | ) |
Default constructor
| BALL::SimpleBase::SimpleBase | ( | const SimpleBase & | sb | ) |
Copy constructor
| BALL::SimpleBase::SimpleBase | ( | const String & | name | ) |
Named constructor
| virtual BALL::SimpleBase::~SimpleBase | ( | ) | [virtual] |
Destructor
Member Function Documentation
| double BALL::SimpleBase::calcPrincipalMomentOfInertia_ | ( | double & | pmi_x, | |
| double & | pmi_y, | |||
| double & | pmi_z, | |||
| AtomContainer & | ac | |||
| ) | [private] |
| void BALL::SimpleBase::calculate_ | ( | AtomContainer & | ac | ) | [protected, virtual] |
Reimplemented from BALL::Descriptor.
| void BALL::SimpleBase::computeAllDescriptors | ( | AtomContainer & | ac | ) |
| float BALL::SimpleBase::getAtomicPolarizability_ | ( | int | atomic_number | ) | [private] |
| bool BALL::SimpleBase::isValid_ | ( | AtomContainer & | ac | ) | [protected, virtual] |
Reimplemented from BALL::Descriptor.
| virtual SimpleBase& BALL::SimpleBase::operator= | ( | const SimpleBase & | sb | ) | [virtual] |
Assignment operator
| void BALL::SimpleBase::readAtomicPolarizabilities_ | ( | std::vector< float > & | polarizabilities | ) | [private] |
| void BALL::SimpleBase::setDataFolder | ( | const char * | folder | ) |
allows to set the data-folder without using BALL_DATA_PATH enviroment variable, which is useful for standalone applications
Member Data Documentation
String BALL::SimpleBase::data_folder_ [private] |
Definition at line 124 of file simpleBase.h.
