BALL::MMFF94 Member List

This is the complete list of members for BALL::MMFF94, including all inherited members.

areInOneAromaticRing(const vector< Atom * > &v, Size ring_size=0) const (defined in BALL::MMFF94)	BALL::MMFF94
areInOneRing(vector< Atom * > v, Size ring_size=0) const (defined in BALL::MMFF94)	BALL::MMFF94
aromatic_bonds_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
aromatic_rings_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
assignBondTypes_() (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
assignMMFF94BondType(Bond &bond) const (defined in BALL::MMFF94)	BALL::MMFF94
atom_typer_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
atom_types_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
atoms_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
bond_parameters_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
bonds_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
charge_processor_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
checkAtomType(Atom &atom)	BALL::MMFF94
clear()	BALL::MMFF94	[virtual]
collectAtoms_(const System &system) (defined in BALL::ForceField)	BALL::ForceField	[protected]
collectBonds_() (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
collectRings_() (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
components_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
countComponents() const	BALL::ForceField
disableSelection()	BALL::ForceField
enableSelection()	BALL::ForceField
energy_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
equivalences_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
error() (defined in BALL::ForceField)	BALL::ForceField
es_parameters_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
folder_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
ForceField()	BALL::ForceField
ForceField(System &system)	BALL::ForceField
ForceField(System &system, const Options &options)	BALL::ForceField
ForceField(const ForceField &force_field)	BALL::ForceField
ForceFieldComponent (defined in BALL::ForceField)	BALL::ForceField	[friend]
getAromaticRings() const (defined in BALL::MMFF94)	BALL::MMFF94
getAtoms() const	BALL::ForceField
getAtomTypes() const (defined in BALL::MMFF94)	BALL::MMFF94
getBendEnergy() const	BALL::MMFF94
getBonds() const (defined in BALL::MMFF94)	BALL::MMFF94
getComponent(const Size index) const	BALL::ForceField
getComponent(const String &name) const	BALL::ForceField
getEnergy() const	BALL::ForceField
getEquivalences() const (defined in BALL::MMFF94)	BALL::MMFF94
getESEnergy() const	BALL::MMFF94
getMaximumNumberOfErrors() const	BALL::ForceField
getName() const	BALL::ForceField
getNonbondedEnergy() const	BALL::MMFF94
getNumberOfAtoms() const	BALL::ForceField
getNumberOfMovableAtoms() const	BALL::ForceField
getParameters()	BALL::ForceField
getPlaneEnergy() const (defined in BALL::MMFF94)	BALL::MMFF94
getResults() const	BALL::MMFF94	[virtual]
getRings() const (defined in BALL::MMFF94)	BALL::MMFF94
getRMSGradient() const	BALL::ForceField
getSetupTime() const	BALL::ForceField
getStretchBendEnergy() const (defined in BALL::MMFF94)	BALL::MMFF94
getStretchEnergy() const	BALL::MMFF94
getStretchParameters() const (defined in BALL::MMFF94)	BALL::MMFF94
getSystem()	BALL::ForceField
getSystem() const	BALL::ForceField
getTorsionEnergy() const	BALL::MMFF94
getUnassignedAtoms()	BALL::ForceField
getUpdateFrequency() const	BALL::MMFF94	[virtual]
getUpdateTime() const	BALL::ForceField
getUseSelection() const	BALL::ForceField
getVdWEnergy() const	BALL::MMFF94
hasInitializedParameters() const	BALL::MMFF94
insertComponent(ForceFieldComponent *force_field_component)	BALL::ForceField
insertComponents_() (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
isInOneAromaticRing(const Bond &bond) const (defined in BALL::MMFF94)	BALL::MMFF94
isSelectionEnabled() const	BALL::ForceField
isValid() const	BALL::ForceField
kekuliser_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
max_number_of_errors_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
MMFF94()	BALL::MMFF94
MMFF94(System &system)	BALL::MMFF94
MMFF94(System &system, const Options &options)	BALL::MMFF94
MMFF94(const MMFF94 &force_field)	BALL::MMFF94
name_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
number_of_errors_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
number_of_movable_atoms_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
operator=(const MMFF94 &force_field)	BALL::MMFF94
BALL::ForceField::operator=(const ForceField &force_field)	BALL::ForceField
options	BALL::ForceField
PairVector typedef	BALL::ForceField
parameters_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
parameters_initialized_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
periodic_boundary	BALL::ForceField
removeComponent(const ForceFieldComponent *force_field_component)	BALL::ForceField
removeComponent(const String &name)	BALL::ForceField
rings_ (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
selection_enabled_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
setMaximumNumberOfErrors(Size nr)	BALL::ForceField
setName(const String &name)	BALL::ForceField
setup(System &system)	BALL::ForceField
setup(System &system, const Options &options)	BALL::ForceField
setup_time_stamp_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
sortSelectedAtomVector_() (defined in BALL::ForceField)	BALL::ForceField	[protected]
specificSetup()	BALL::MMFF94	[virtual]
system_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
transformAromaticBonds_() (defined in BALL::MMFF94)	BALL::MMFF94	[protected]
unassigned_atoms_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
update()	BALL::ForceField	[virtual]
update_time_stamp_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
updateEnergy()	BALL::ForceField
updateForces()	BALL::ForceField
use_selection_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
valid_ (defined in BALL::ForceField)	BALL::ForceField	[protected]
~ForceField()	BALL::ForceField	[virtual]
~MMFF94()	BALL::MMFF94	[virtual]