| 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 | protectedvirtual |
| 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 |
1.8.7