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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::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 |
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
performRequiredUpdates_() | BALL::ForceField | protected virtual
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