#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Public Member Functions | |
MMFF94AtomTypeEquivalences () | |
MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy) | |
~MMFF94AtomTypeEquivalences () | |
void | clear () |
Clear method. | |
Index | getEquivalence (Position original, Position number) const |
Protected Member Functions | |
virtual bool | setup_ (const vector< vector< String > > &) |
Protected Attributes | |
vector< vector< Position > > | equivalences_ |
vector< String > | names_ |
vector< bool > | exists_ |
MMFF94 equivalences for atom types (see MMFFDEF.PAR)
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences | ( | ) |
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences | ( | const MMFF94AtomTypeEquivalences & | to_copy | ) |
BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences | ( | ) |
void BALL::MMFF94AtomTypeEquivalences::clear | ( | ) | [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 |
virtual bool BALL::MMFF94AtomTypeEquivalences::setup_ | ( | const vector< vector< String > > & | ) | [protected, virtual] |
Reimplemented from BALL::MMFF94ParametersBase.
vector<vector<Position> > BALL::MMFF94AtomTypeEquivalences::equivalences_ [protected] |
vector<bool> BALL::MMFF94AtomTypeEquivalences::exists_ [protected] |
vector<String> BALL::MMFF94AtomTypeEquivalences::names_ [protected] |