BALL::MMFF94StretchBend Class Reference
[MMFF94 Force
Field.]
MMFF94 bond stretch component.
More...
#include <MMFF94StretchBend.h>
Inheritance diagram for BALL::MMFF94StretchBend:
[legend]
Classes |
|
| struct | Bend |
| see MMFFANG.PAR More... |
|
Public Member Functions |
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| MMFF94StretchBend () | |
| Default constructor. |
|
| MMFF94StretchBend (ForceField &force_field) | |
| Constructor. |
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| MMFF94StretchBend (const MMFF94StretchBend &to_copy) | |
| Copy constructor. |
|
| virtual | ~MMFF94StretchBend () |
| Destructor. |
|
| virtual bool | setup () throw (Exception::TooManyErrors) |
| Setup method. |
|
| virtual double | updateEnergy () |
| Calculates and returns the
component's energy. |
|
| virtual double | updateBendEnergy () |
| virtual double | updateStretchEnergy () |
| virtual double | updateStretchBendEnergy () |
| double | getStretchEnergy () const |
| double | getBendEnergy () const |
| double | getStretchBendEnergy () const |
| virtual void | updateForces () |
| Calculates and returns the
component's forces. |
|
| virtual void | updateBendForces () |
| virtual void | updateStretchForces () |
| virtual void | updateStretchBendForces () |
| const vector< Bend > & | getBends () const |
| const vector< Stretch > & | getStretches () const |
| const vector< StretchBend > & | getStretchBends () const |
| Index | calculateSBTIJK (Position angle_type, bool bond_type1, bool bond_type2) |
| Position | getBendType (const Bond &bond1, const Bond &bond2, Atom &atom1, Atom &atom2, Atom &atom3) const |
| double | calculateBendEmpiricalReferenceAngle (Atom &atom1, Atom &atom2, Atom &atom3) const |
| Bend emperical reference
angle. |
|
| double | calculateBendEmpiricalForceConstant (Atom &atom1, Atom &atom2, Atom &atom3, double angle_0) const |
| Bend emperical force
constant. |
|
| double | calculateStretchR0 (const Bond &bond) |
| Calculate the radius value per
Schomaker-Stevenson Rule. |
|
| double | calculateStretchConstant (const Bond &bond, double r0) |
