#include <BALL/MOLMEC/MMFF94/MMFF94.h>
MMFF94 force field class.
BALL::MMFF94::MMFF94 | ( | ) |
Default constructor.
BALL::MMFF94::MMFF94 | ( | System & | system | ) |
Constructor.
BALL::MMFF94::MMFF94 | ( | const MMFF94 & | force_field | ) |
Copy constructor
virtual BALL::MMFF94::~MMFF94 | ( | ) | [virtual] |
Destructor.
void BALL::MMFF94::assignBondTypes_ | ( | ) | [protected] |
Check wheter the atoms type is valid. If not, add it to unassigned atoms.
virtual void BALL::MMFF94::clear | ( | ) | [virtual] |
Clear method
Reimplemented from BALL::ForceField.
void BALL::MMFF94::collectBonds_ | ( | ) | [protected] |
void BALL::MMFF94::collectRings_ | ( | ) | [protected] |
const vector<MMFF94AtomType>& BALL::MMFF94::getAtomTypes | ( | ) | const [inline] |
double BALL::MMFF94::getBendEnergy | ( | ) | const |
Return the angle bend contribution to the total energy
const vector<Bond*> BALL::MMFF94::getBonds | ( | ) | const [inline] |
const MMFF94AtomTypeEquivalences& BALL::MMFF94::getEquivalences | ( | ) | const [inline] |
double BALL::MMFF94::getESEnergy | ( | ) | const |
Return the electrostatic contribution to the total energy.
double BALL::MMFF94::getNonbondedEnergy | ( | ) | const |
Return the nonbonded contribution to the total energy. This energy comprises Van der Waals energy, hydrogen bond energy, and elesctrostatic energy.
double BALL::MMFF94::getPlaneEnergy | ( | ) | const |
virtual String BALL::MMFF94::getResults | ( | ) | const [virtual] |
Get the current results in String form.
Reimplemented from BALL::ForceField.
double BALL::MMFF94::getStretchBendEnergy | ( | ) | const |
double BALL::MMFF94::getStretchEnergy | ( | ) | const |
Return the bond stretch contribution to the total energy
const MMFF94StretchParameters& BALL::MMFF94::getStretchParameters | ( | ) | const [inline] |
double BALL::MMFF94::getTorsionEnergy | ( | ) | const |
Return the torsion contribution to the total energy. This energy comprises proper and improper torsions.
Size BALL::MMFF94::getUpdateFrequency | ( | ) | const [virtual] |
Return the recommended number of iterations between updates. This method return 20 as a default value.
Reimplemented from BALL::ForceField.
double BALL::MMFF94::getVdWEnergy | ( | ) | const |
Return the Van der Waals and hydrogen bond contribution to the total energy.
bool BALL::MMFF94::hasInitializedParameters | ( | ) | const |
Return true, if the parameters have already been initialized
void BALL::MMFF94::insertComponents_ | ( | ) | [protected] |
virtual bool BALL::MMFF94::specificSetup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Force field specific setup
Reimplemented from BALL::ForceField.
void BALL::MMFF94::transformAromaticBonds_ | ( | ) | [protected] |
HashSet<Bond*> BALL::MMFF94::aromatic_bonds_ [protected] |
vector<HashSet<Atom*> > BALL::MMFF94::aromatic_rings_ [protected] |
MMFF94AtomTyper BALL::MMFF94::atom_typer_ [protected] |
MMFF94AtomTypes BALL::MMFF94::atom_types_ [protected] |
vector<Bond*> BALL::MMFF94::bonds_ [protected] |
MMFF94ChargeProcessor BALL::MMFF94::charge_processor_ [protected] |
MMFF94ESParameters BALL::MMFF94::es_parameters_ [protected] |
String BALL::MMFF94::folder_ [protected] |
Kekuliser BALL::MMFF94::kekuliser_ [protected] |
bool BALL::MMFF94::parameters_initialized_ [protected] |
vector<HashSet<Atom*> > BALL::MMFF94::rings_ [protected] |