BALL
1.4.79
|
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Public Member Functions | |
MMFF94AtomTypeEquivalences () | |
MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy) | |
~MMFF94AtomTypeEquivalences () | |
void | clear () |
Clear method. More... | |
Index | getEquivalence (Position original, Position number) const |
![]() | |
MMFF94ParametersBase () | |
Default constructor. More... | |
virtual | ~MMFF94ParametersBase () |
Destructor. More... | |
const MMFF94ParametersBase & | operator= (const MMFF94ParametersBase &) |
Assignment operator. More... | |
bool | isInitialized () |
bool | readParameters (Parameters &p, const String §ion) throw (Exception::FileNotFound) |
void | setEquivalences (const MMFF94AtomTypeEquivalences &equi) |
Protected Member Functions | |
virtual bool | setup_ (const std::vector< std::vector< String > > &) |
Protected Attributes | |
std::vector< std::vector < Position > > | equivalences_ |
std::vector< String > | names_ |
std::vector< bool > | exists_ |
![]() | |
bool | is_initialized_ |
Size | number_expected_fields_ |
const MMFF94AtomTypeEquivalences * | equiv_ |
MMFF94 equivalences for atom types (see MMFFDEF.PAR)
Definition at line 84 of file MMFF94Parameters.h.
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences | ( | ) |
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences | ( | const MMFF94AtomTypeEquivalences & | to_copy | ) |
BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences | ( | ) |
|
virtual |
Clear method.
Reimplemented from BALL::MMFF94ParametersBase.
Get an equivalence atom type for the given atom type.
number | between 1 and 4, 4 is the most general equivalence |
|
protectedvirtual |
Reimplemented from BALL::MMFF94ParametersBase.
|
protected |
Definition at line 111 of file MMFF94Parameters.h.
|
protected |
Definition at line 113 of file MMFF94Parameters.h.
|
protected |
Definition at line 112 of file MMFF94Parameters.h.