#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94AtomTypes:
Public Member Functions | |
| MMFF94AtomTypes () | |
| MMFF94AtomTypes (const MMFF94AtomTypes &to_copy) | |
| ~MMFF94AtomTypes () | |
| const std::vector< MMFF94AtomType > & | getAtomTypes () const |
 Public Member Functions inherited from BALL::MMFF94ParametersBase | |
| MMFF94ParametersBase () | |
| Default constructor. More... | |
| virtual | ~MMFF94ParametersBase () |
| Destructor. More... | |
| const MMFF94ParametersBase & | operator= (const MMFF94ParametersBase &) |
| Assignment operator. More... | |
| virtual void | clear () |
| Clear method. More... | |
| bool | isInitialized () |
| bool | readParameters (Parameters &p, const String §ion) |
| void | setEquivalences (const MMFF94AtomTypeEquivalences &equi) |
Protected Member Functions | |
| virtual bool | setup_ (const std::vector< std::vector< String > > &) |
Protected Attributes | |
| std::vector< MMFF94AtomType > | data_ |
| Protected Attributes inherited from BALL::MMFF94ParametersBase | |
| bool | is_initialized_ |
| Size | number_expected_fields_ |
| const MMFF94AtomTypeEquivalences * | equiv_ |
Detailed Description
MMFF94 parameters for atom types (see MMFFPROP.PAR)
Definition at line 157 of file MMFF94Parameters.h.
Constructor & Destructor Documentation
◆ MMFF94AtomTypes() [1/2]
| BALL::MMFF94AtomTypes::MMFF94AtomTypes | ( | ) |
◆ MMFF94AtomTypes() [2/2]
| BALL::MMFF94AtomTypes::MMFF94AtomTypes | ( | const MMFF94AtomTypes & | to_copy | ) |
◆ ~MMFF94AtomTypes()
|
inline |
Definition at line 169 of file MMFF94Parameters.h.
Member Function Documentation
◆ getAtomTypes()
|
inline |
Definition at line 172 of file MMFF94Parameters.h.
◆ setup_()
|
protectedvirtual |
Reimplemented from BALL::MMFF94ParametersBase.
Member Data Documentation
◆ data_
|
protected |
Definition at line 177 of file MMFF94Parameters.h.
