BALL::MMFF94Torsion Class Reference
[MMFF94 Force
Field.]
MMFF94 bond stretch component.
More...
#include <MMFF94Torsion.h>
Inheritance diagram for BALL::MMFF94Torsion:
[legend]
Classes |
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| struct | Torsion |
| see MMFFTOR.PAR More... |
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Public Member Functions |
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Constructors and Destructors
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| MMFF94Torsion () | |
| Default constructor. |
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| MMFF94Torsion (ForceField &force_field) | |
| Constructor. |
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| MMFF94Torsion (const MMFF94Torsion &MMFF94_stretch) | |
| Copy constructor. |
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| virtual | ~MMFF94Torsion () |
| Destructor. |
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Setup Methods
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| virtual bool | setup () throw (Exception::TooManyErrors) |
| Setup method. |
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Accessors
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| virtual double | updateEnergy () |
| Calculates and returns the
component's energy. |
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| virtual void | updateForces () |
| Calculates and returns the
component's forces. |
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| Position | getTorsionType (const vector< Atom * > &atoms) const |
| const vector< Torsion > & | getTorsions () const |
Protected Member Functions |
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| void | AddDV3_ (Vector3 &f3, const TVector3< double > d3) |
| double | getU_ (Position e) |
| double | getV_ (Position e) |
| bool | calculateHeuristic_ (const Atom &aj, const Atom &ak, double &v1, double &v2, double &v3) |
Protected Attributes |
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| vector< Torsion > | torsions_ |
| MMFF94TorsionParameters | parameters_ |
