| AddDV3_(Vector3 &f3, const TVector3<
double > d3) (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
[protected] |
| calculateHeuristic_(const Atom &aj, const
Atom &ak, double &v1, double &v2, double
&v3) (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
[protected] |
| energy_ (defined in BALL::ForceFieldComponent) |
BALL::ForceFieldComponent |
[protected] |
| force_field_ (defined in BALL::ForceFieldComponent) |
BALL::ForceFieldComponent |
[protected] |
|
ForceFieldComponent() |
BALL::ForceFieldComponent |
|
|
ForceFieldComponent(ForceField &force_field) |
BALL::ForceFieldComponent |
|
|
ForceFieldComponent(const ForceFieldComponent
&force_field_component) |
BALL::ForceFieldComponent |
|
|
getEnergy() const |
BALL::ForceFieldComponent |
[virtual] |
|
getForceField() const |
BALL::ForceFieldComponent |
|
|
getName() const |
BALL::ForceFieldComponent |
|
| getTorsions() const (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
|
| getTorsionType(const vector< Atom * >
&atoms) const (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
|
| getU_(Position e) (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
[protected] |
| getV_(Position e) (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
[protected] |
| isEnabled() const (defined in BALL::ForceFieldComponent) |
BALL::ForceFieldComponent |
|
|
MMFF94Torsion() |
BALL::MMFF94Torsion |
|
|
MMFF94Torsion(ForceField &force_field) |
BALL::MMFF94Torsion |
|
|
MMFF94Torsion(const MMFF94Torsion
&MMFF94_stretch) |
BALL::MMFF94Torsion |
|
| parameters_ (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
[protected] |
| setEnabled(bool state) (defined in BALL::ForceFieldComponent) |
BALL::ForceFieldComponent |
|
|
setForceField(ForceField &force_field) |
BALL::ForceFieldComponent |
|
|
setName(const String &name) |
BALL::ForceFieldComponent |
|
|
setup() |
BALL::MMFF94Torsion |
[virtual] |
| torsions_ (defined in BALL::MMFF94Torsion) |
BALL::MMFF94Torsion |
[protected] |
|
update() |
BALL::ForceFieldComponent |
[virtual] |
|
updateEnergy() |
BALL::MMFF94Torsion |
[virtual] |
|
updateForces() |
BALL::MMFF94Torsion |
[virtual] |
|
~ForceFieldComponent() |
BALL::ForceFieldComponent |
[virtual] |
|
~MMFF94Torsion() |
BALL::MMFF94Torsion |
[virtual] |
