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 classBALL::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
optionsBALL::ForceField
PairVector typedefBALL::ForceField
parameters_BALL::ForceField [protected]
parameters_initialized_BALL::MMFF94 [protected]
performRequiredUpdates_()BALL::ForceField [protected, virtual]
periodic_boundaryBALL::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]
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