BALL  1.4.79
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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::MMFF94protected
aromatic_rings_BALL::MMFF94protected
assignBondTypes_()BALL::MMFF94protected
assignMMFF94BondType(Bond &bond) const BALL::MMFF94
atom_typer_BALL::MMFF94protected
atom_types_BALL::MMFF94protected
atoms_BALL::ForceFieldprotected
bond_parameters_BALL::MMFF94protected
bonds_BALL::MMFF94protected
charge_processor_BALL::MMFF94protected
checkAtomType(Atom &atom)BALL::MMFF94
clear()BALL::MMFF94virtual
collectAtoms_(const System &system)BALL::ForceFieldprotected
collectBonds_()BALL::MMFF94protected
collectRings_()BALL::MMFF94protected
components_BALL::ForceFieldprotected
countComponents() const BALL::ForceField
disableSelection()BALL::ForceField
enableSelection()BALL::ForceField
energy_BALL::ForceFieldprotected
equivalences_BALL::MMFF94protected
error()BALL::ForceField
es_parameters_BALL::MMFF94protected
folder_BALL::MMFF94protected
ForceField()BALL::ForceField
ForceField(System &system)BALL::ForceField
ForceField(System &system, const Options &options)BALL::ForceField
ForceField(const ForceField &force_field)BALL::ForceField
getAromaticRings() const BALL::MMFF94inline
getAtoms() const BALL::ForceField
getAtomTypes() const BALL::MMFF94inline
getBendEnergy() const BALL::MMFF94
getBonds() const BALL::MMFF94inline
getComponent(const Size index) const BALL::ForceField
getComponent(const String &name) const BALL::ForceField
getEnergy() const BALL::ForceField
getEquivalences() const BALL::MMFF94inline
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::MMFF94virtual
getRings() const BALL::MMFF94inline
getRMSGradient() const BALL::ForceField
getSetupTime() const BALL::ForceField
getStretchBendEnergy() const BALL::MMFF94
getStretchEnergy() const BALL::MMFF94
getStretchParameters() const BALL::MMFF94inline
getSystem()BALL::ForceField
getSystem() const BALL::ForceField
getTorsionEnergy() const BALL::MMFF94
getUnassignedAtoms()BALL::ForceField
getUpdateFrequency() const BALL::MMFF94virtual
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::MMFF94protected
isInOneAromaticRing(const Bond &bond) const BALL::MMFF94
isSelectionEnabled() const BALL::ForceField
isValid() const BALL::ForceField
kekuliser_BALL::MMFF94protected
max_number_of_errors_BALL::ForceFieldprotected
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::ForceFieldprotected
number_of_errors_BALL::ForceFieldprotected
number_of_movable_atoms_BALL::ForceFieldprotected
operator=(const MMFF94 &force_field)BALL::MMFF94
BALL::ForceField::operator=(const ForceField &force_field)BALL::ForceField
optionsBALL::ForceField
PairVector typedefBALL::ForceField
parameters_BALL::ForceFieldprotected
parameters_initialized_BALL::MMFF94protected
performRequiredUpdates_()BALL::ForceFieldprotectedvirtual
periodic_boundaryBALL::ForceField
removeComponent(const ForceFieldComponent *force_field_component)BALL::ForceField
removeComponent(const String &name)BALL::ForceField
rings_BALL::MMFF94protected
selection_enabled_BALL::ForceFieldprotected
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::ForceFieldprotected
sortSelectedAtomVector_()BALL::ForceFieldprotected
specificSetup()BALL::MMFF94virtual
system_BALL::ForceFieldprotected
transformAromaticBonds_()BALL::MMFF94protected
unassigned_atoms_BALL::ForceFieldprotected
update()BALL::ForceFieldvirtual
update_time_stamp_BALL::ForceFieldprotected
updateEnergy()BALL::ForceField
updateForces()BALL::ForceField
use_selection_BALL::ForceFieldprotected
valid_BALL::ForceFieldprotected
~ForceField()BALL::ForceFieldvirtual
~MMFF94()BALL::MMFF94virtual
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