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	BALL::MMFF94
areInOneRing(vector< Atom * > v, Size ring_size=0) const	BALL::MMFF94
aromatic_bonds_	BALL::MMFF94	[protected]
aromatic_rings_	BALL::MMFF94	[protected]
assignBondTypes_()	BALL::MMFF94	[protected]
assignMMFF94BondType(Bond &bond) const	BALL::MMFF94
atom_typer_	BALL::MMFF94	[protected]
atom_types_	BALL::MMFF94	[protected]
atoms_	BALL::ForceField	[protected]
bond_parameters_	BALL::MMFF94	[protected]
bonds_	BALL::MMFF94	[protected]
charge_processor_	BALL::MMFF94	[protected]
checkAtomType(Atom &atom)	BALL::MMFF94
clear()	BALL::MMFF94	[virtual]
collectAtoms_(const System &system)	BALL::ForceField	[protected]
collectBonds_()	BALL::MMFF94	[protected]
collectRings_()	BALL::MMFF94	[protected]
components_	BALL::ForceField	[protected]
countComponents() const	BALL::ForceField
disableSelection()	BALL::ForceField
enableSelection()	BALL::ForceField
energy_	BALL::ForceField	[protected]
equivalences_	BALL::MMFF94	[protected]
error()	BALL::ForceField
es_parameters_	BALL::MMFF94	[protected]
folder_	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 class	BALL::ForceField	[friend]
getAromaticRings() const	BALL::MMFF94	[inline]
getAtoms() const	BALL::ForceField
getAtomTypes() const	BALL::MMFF94	[inline]
getBendEnergy() const	BALL::MMFF94
getBonds() const	BALL::MMFF94	[inline]
getComponent(const Size index) const	BALL::ForceField
getComponent(const String &name) const	BALL::ForceField
getEnergy() const	BALL::ForceField
getEquivalences() const	BALL::MMFF94	[inline]
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	BALL::MMFF94
getResults() const	BALL::MMFF94	[virtual]
getRings() const	BALL::MMFF94	[inline]
getRMSGradient() const	BALL::ForceField
getSetupTime() const	BALL::ForceField
getStretchBendEnergy() const	BALL::MMFF94
getStretchEnergy() const	BALL::MMFF94
getStretchParameters() const	BALL::MMFF94	[inline]
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_()	BALL::MMFF94	[protected]
isInOneAromaticRing(const Bond &bond) const	BALL::MMFF94
isSelectionEnabled() const	BALL::ForceField
isValid() const	BALL::ForceField
kekuliser_	BALL::MMFF94	[protected]
max_number_of_errors_	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_	BALL::ForceField	[protected]
number_of_errors_	BALL::ForceField	[protected]
number_of_movable_atoms_	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_	BALL::ForceField	[protected]
parameters_initialized_	BALL::MMFF94	[protected]
periodic_boundary	BALL::ForceField
removeComponent(const ForceFieldComponent *force_field_component)	BALL::ForceField
removeComponent(const String &name)	BALL::ForceField
rings_	BALL::MMFF94	[protected]
selection_enabled_	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_	BALL::ForceField	[protected]
sortSelectedAtomVector_()	BALL::ForceField	[protected]
specificSetup()	BALL::MMFF94	[virtual]
system_	BALL::ForceField	[protected]
transformAromaticBonds_()	BALL::MMFF94	[protected]
unassigned_atoms_	BALL::ForceField	[protected]
update()	BALL::ForceField	[virtual]
update_time_stamp_	BALL::ForceField	[protected]
updateEnergy()	BALL::ForceField
updateForces()	BALL::ForceField
use_selection_	BALL::ForceField	[protected]
valid_	BALL::ForceField	[protected]
~ForceField()	BALL::ForceField	[virtual]
~MMFF94()	BALL::MMFF94	[virtual]