BALL
1.4.79
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#include <BALL/QSAR/simpleDescriptors.h>
Public Member Functions | |
Constructors and Destructors | |
MolecularWeight () | |
MolecularWeight (const MolecularWeight &mw) | |
virtual | ~MolecularWeight () |
Assignment | |
MolecularWeight & | operator= (const MolecularWeight &mw) |
Public Member Functions inherited from BALL::SimpleBase | |
SimpleBase () | |
SimpleBase (const SimpleBase &sb) | |
SimpleBase (const String &name) | |
SimpleBase (const String &name, const String &unit) | |
virtual | ~SimpleBase () |
virtual SimpleBase & | operator= (const SimpleBase &sb) |
void | computeAllDescriptors (AtomContainer &ac) |
void | setDataFolder (const char *folder) |
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::SimpleBase | |
bool | isValid_ (AtomContainer &ac) |
void | calculate_ (AtomContainer &ac) |
Predicates |
This descriptor calculates the molecular weight
Definition at line 19 of file simpleDescriptors.h.
BALL::MolecularWeight::MolecularWeight | ( | ) |
Default constructor
BALL::MolecularWeight::MolecularWeight | ( | const MolecularWeight & | mw | ) |
Copy constructor
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virtual |
Destructor
MolecularWeight& BALL::MolecularWeight::operator= | ( | const MolecularWeight & | mw | ) |
Assignment operator