BALL
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BALL
MMFF94
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
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