BALL
1.4.1
|
#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Classes | |
struct | BondData |
struct | EmpiricalBondData |
Public Types | |
typedef HashMap< Position, BondData > | StretchMap |
typedef HashMap< Position, EmpiricalBondData > | EmpiricalStretchMap |
Public Member Functions | |
MMFF94StretchParameters () | |
Default constructor. | |
virtual | ~MMFF94StretchParameters () |
Destructor. | |
const MMFF94StretchParameters & | operator= (const MMFF94StretchParameters ¶m) |
Assignment operator. | |
virtual void | clear () |
Clear method. | |
bool | assignParameters (Position type1, Position type2, BondData &data) const |
bool | readEmpiricalParameters (Parameters &p, const String §ion) |
const StretchMap & | getBondParameters () const |
const EmpiricalStretchMap & | getEmpiricalParameters () const |
Static Public Attributes | |
static double | radii [] |
static double | electronegatives [] |
Protected Member Functions | |
virtual bool | setup_ (const vector< vector< String > > &) |
Protected Attributes | |
StretchMap | parameters_ |
standard parameters | |
StretchMap | buffered_parameters_ |
EmpiricalStretchMap | empirical_parameters_ |
MMFF94 parameters for bond stretching (see MMFFBOND.PAR)
Definition at line 188 of file MMFF94Parameters.h.
Definition at line 218 of file MMFF94Parameters.h.
Definition at line 217 of file MMFF94Parameters.h.
Default constructor.
virtual BALL::MMFF94StretchParameters::~MMFF94StretchParameters | ( | ) | [virtual] |
Destructor.
bool BALL::MMFF94StretchParameters::assignParameters | ( | Position | type1, |
Position | type2, | ||
BondData & | data | ||
) | const |
virtual void BALL::MMFF94StretchParameters::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::MMFF94ParametersBase.
const StretchMap& BALL::MMFF94StretchParameters::getBondParameters | ( | ) | const [inline] |
Definition at line 243 of file MMFF94Parameters.h.
const EmpiricalStretchMap& BALL::MMFF94StretchParameters::getEmpiricalParameters | ( | ) | const [inline] |
Definition at line 246 of file MMFF94Parameters.h.
const MMFF94StretchParameters& BALL::MMFF94StretchParameters::operator= | ( | const MMFF94StretchParameters & | param | ) |
Assignment operator.
bool BALL::MMFF94StretchParameters::readEmpiricalParameters | ( | Parameters & | p, |
const String & | section | ||
) |
virtual bool BALL::MMFF94StretchParameters::setup_ | ( | const vector< vector< String > > & | ) | [protected, virtual] |
Reimplemented from BALL::MMFF94ParametersBase.
StretchMap BALL::MMFF94StretchParameters::buffered_parameters_ [mutable, protected] |
Definition at line 257 of file MMFF94Parameters.h.
Definition at line 249 of file MMFF94Parameters.h.
Definition at line 258 of file MMFF94Parameters.h.
StretchMap BALL::MMFF94StretchParameters::parameters_ [protected] |
standard parameters
Definition at line 256 of file MMFF94Parameters.h.
double BALL::MMFF94StretchParameters::radii[] [static] |
Definition at line 248 of file MMFF94Parameters.h.