#include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
Force field parameter class.
Definition at line 29 of file forceFieldParameters.h.
◆ ForceFieldParameters() [1/3]
BALL::ForceFieldParameters::ForceFieldParameters |
( |
| ) |
|
◆ ForceFieldParameters() [2/3]
BALL::ForceFieldParameters::ForceFieldParameters |
( |
const String & |
filename | ) |
|
◆ ForceFieldParameters() [3/3]
BALL::ForceFieldParameters::ForceFieldParameters |
( |
const ForceFieldParameters & |
force_field_parameter | ) |
|
◆ ~ForceFieldParameters()
virtual BALL::ForceFieldParameters::~ForceFieldParameters |
( |
| ) |
|
|
virtual |
◆ clear()
virtual void BALL::ForceFieldParameters::clear |
( |
| ) |
|
|
virtual |
◆ getAtomTypes()
AtomTypes& BALL::ForceFieldParameters::getAtomTypes |
( |
| ) |
|
Return a reference to the atom type parameter section
◆ init()
virtual bool BALL::ForceFieldParameters::init |
( |
| ) |
|
|
virtual |
Read the contents of the INI file and interpret them.
◆ isValid()
virtual bool BALL::ForceFieldParameters::isValid |
( |
| ) |
const |
|
virtual |
Valididty predicate. Return true if the force field parameters were correctly initialized, the internal INI file is valid and the internal atom types
object is valid.
- Returns
- bool -
valid_ && parameter_file_.isValid() && atom_types_.isValid()
Reimplemented from BALL::Parameters.
◆ operator=()
◆ operator==()
◆ ForceField
◆ atom_types_
AtomTypes BALL::ForceFieldParameters::atom_types_ |
|
protected |