|
calculateBendEmpiricalForceConstant(Atom &atom1,
Atom &atom2, Atom &atom3, double angle_0)
const |
BALL::MMFF94StretchBend |
|
|
calculateBendEmpiricalReferenceAngle(Atom &atom1,
Atom &atom2, Atom &atom3) const |
BALL::MMFF94StretchBend |
|
| calculateSBTIJK(Position angle_type, bool
bond_type1, bool bond_type2) (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
| calculateStretchConstant(const Bond &bond,
double r0) (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
|
calculateStretchR0(const Bond &bond) |
BALL::MMFF94StretchBend |
|
| 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 |
|
| getBendEnergy() const (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
| getBends() const (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
| getBendType(const Bond &bond1, const Bond
&bond2, Atom &atom1, Atom &atom2, Atom
&atom3) const (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
|
getEnergy() const |
BALL::ForceFieldComponent |
[virtual] |
|
getForceField() const |
BALL::ForceFieldComponent |
|
|
getName() const |
BALL::ForceFieldComponent |
|
| getStretchBendEnergy() const (defined in
BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
| getStretchBends() const (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
| getStretchEnergy() const (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
| getStretches() const (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
|
| isEnabled() const (defined in BALL::ForceFieldComponent) |
BALL::ForceFieldComponent |
|
|
MMFF94StretchBend() |
BALL::MMFF94StretchBend |
|
|
MMFF94StretchBend(ForceField &force_field) |
BALL::MMFF94StretchBend |
|
|
MMFF94StretchBend(const MMFF94StretchBend
&to_copy) |
BALL::MMFF94StretchBend |
|
| setEnabled(bool state) (defined in BALL::ForceFieldComponent) |
BALL::ForceFieldComponent |
|
|
setForceField(ForceField &force_field) |
BALL::ForceFieldComponent |
|
|
setName(const String &name) |
BALL::ForceFieldComponent |
|
|
setup() |
BALL::MMFF94StretchBend |
[virtual] |
|
update() |
BALL::ForceFieldComponent |
[virtual] |
| updateBendEnergy() (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
[virtual] |
| updateBendForces() (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
[virtual] |
|
updateEnergy() |
BALL::MMFF94StretchBend |
[virtual] |
|
updateForces() |
BALL::MMFF94StretchBend |
[virtual] |
| updateStretchBendEnergy() (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
[virtual] |
| updateStretchBendForces() (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
[virtual] |
| updateStretchEnergy() (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
[virtual] |
| updateStretchForces() (defined in BALL::MMFF94StretchBend) |
BALL::MMFF94StretchBend |
[virtual] |
|
~ForceFieldComponent() |
BALL::ForceFieldComponent |
[virtual] |
|
~MMFF94StretchBend() |
BALL::MMFF94StretchBend |
[virtual] |
