| atoms_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
|
CharmmFF() |
BALL::CharmmFF |
|
|
CharmmFF(System &system) |
BALL::CharmmFF |
|
|
CharmmFF(System &system, const Options
&options) |
BALL::CharmmFF |
|
|
CharmmFF(const CharmmFF &force_field) |
BALL::CharmmFF |
|
|
clear() |
BALL::CharmmFF |
[virtual] |
| collectAtoms_(const System &system) (defined
in BALL::ForceField) |
BALL::ForceField |
[protected] |
| components_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
|
countComponents() const |
BALL::ForceField |
|
|
disableSelection() |
BALL::ForceField |
|
|
enableSelection() |
BALL::ForceField |
|
| energy_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| error() (defined in BALL::ForceField) |
BALL::ForceField |
|
| filename_ (defined in BALL::CharmmFF) |
BALL::CharmmFF |
[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 (defined in BALL::ForceField) |
BALL::ForceField |
[friend] |
|
getAtoms() const |
BALL::ForceField |
|
|
getBendEnergy() const |
BALL::CharmmFF |
|
|
getComponent(const Size index) const |
BALL::ForceField |
|
|
getComponent(const String &name) const |
BALL::ForceField |
|
|
getEnergy() const |
BALL::ForceField |
|
|
getESEnergy() const |
BALL::CharmmFF |
|
|
getImproperTorsionEnergy() const |
BALL::CharmmFF |
|
|
getMaximumNumberOfErrors() const |
BALL::ForceField |
|
|
getName() const |
BALL::ForceField |
|
|
getNonbondedEnergy() const |
BALL::CharmmFF |
|
|
getNumberOfAtoms() const |
BALL::ForceField |
|
|
getNumberOfMovableAtoms() const |
BALL::ForceField |
|
|
getParameters() |
BALL::ForceField |
|
|
getProperTorsionEnergy() const |
BALL::CharmmFF |
|
|
getResults() const |
BALL::CharmmFF |
[virtual] |
|
getRMSGradient() const |
BALL::ForceField |
|
|
getSetupTime() const |
BALL::ForceField |
|
|
getSolvationEnergy() const |
BALL::CharmmFF |
|
|
getStretchEnergy() const |
BALL::CharmmFF |
|
|
getSystem() |
BALL::ForceField |
|
|
getSystem() const |
BALL::ForceField |
|
|
getTorsionEnergy() const |
BALL::CharmmFF |
|
|
getUnassignedAtoms() |
BALL::ForceField |
|
|
getUpdateFrequency() const |
BALL::ForceField |
[virtual] |
|
getUpdateTime() const |
BALL::ForceField |
|
|
getUseSelection() const |
BALL::ForceField |
|
|
getVdWEnergy() const |
BALL::CharmmFF |
|
|
hasInitializedParameters() const |
BALL::CharmmFF |
|
|
insertComponent(ForceFieldComponent
*force_field_component) |
BALL::ForceField |
|
|
isSelectionEnabled() const |
BALL::ForceField |
|
|
isValid() const |
BALL::ForceField |
|
| max_number_of_errors_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| name_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| number_of_errors_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| number_of_movable_atoms_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
|
operator=(const CharmmFF &force_field) |
BALL::CharmmFF |
|
|
BALL::ForceField::operator=(const ForceField
&force_field) |
BALL::ForceField |
|
|
options |
BALL::ForceField |
|
|
PairVector typedef |
BALL::ForceField |
|
| parameters_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| parameters_initialized_ (defined in BALL::CharmmFF) |
BALL::CharmmFF |
[protected] |
|
periodic_boundary |
BALL::ForceField |
|
|
removeComponent(const ForceFieldComponent
*force_field_component) |
BALL::ForceField |
|
|
removeComponent(const String &name) |
BALL::ForceField |
|
| selection_enabled_ (defined in BALL::ForceField) |
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_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| sortSelectedAtomVector_() (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
|
specificSetup() |
BALL::CharmmFF |
[virtual] |
| system_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| unassigned_atoms_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
|
update() |
BALL::ForceField |
[virtual] |
| update_time_stamp_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
|
updateEnergy() |
BALL::ForceField |
|
|
updateForces() |
BALL::ForceField |
|
| use_selection_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
| valid_ (defined in BALL::ForceField) |
BALL::ForceField |
[protected] |
|
~CharmmFF() |
BALL::CharmmFF |
[virtual] |
|
~ForceField() |
BALL::ForceField |
[virtual] |
