Detailed Description
Computes dihedral / torsion angle involving 3 bonds.
Models the dihedral angle of 3 bond vectors b1, b2, and b3 that connect 4 atoms. These three vectors must be passed to the function computeAngle(), which computes the cosine of the resulting dihedral angle, and stores it in the public member cosPhi.
See Dihedral Interactions in the file dihedral.mod for the definition of cosPhi.
#include <Torsion.h>
Public Member Functions | |
| bool | computeAngle (const Vector &b1, const Vector &b2, const Vector &b3) |
| Compute cosPhi. More... | |
| double | sinPhi () const |
| Return value of sin(phi) for precomputed cos(phi). More... | |
| double | phi () const |
| Return value of phi in radians for precomputed cos(phi). More... | |
Public Attributes | |
| double | cosPhi |
| Cosine of dihedral angle. More... | |
Member Function Documentation
Compute cosPhi.
- Parameters
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b1 bond vector from atom 0 to 1. b2 bond vector from atom 1 to 2. b3 bond vector from atom 2 to 3.
- Returns
- 0 if normal completion, 1 otherwise.
Definition at line 75 of file Torsion.h.
References cosPhi, Util::Vector::cross(), Util::Vector::dot(), and Util::Vector::square().
Referenced by Simp::CosineDihedral::energy(), and Simp::MultiHarmonicDihedral::energy().
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inline |
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inline |
Member Data Documentation
| double Simp::Torsion::cosPhi |
Cosine of dihedral angle.
Definition at line 42 of file Torsion.h.
Referenced by computeAngle(), Simp::TorsionForce::computeDerivatives(), Simp::CosineDihedral::energy(), Simp::MultiHarmonicDihedral::energy(), Simp::MultiHarmonicDihedral::force(), phi(), and sinPhi().
The documentation for this struct was generated from the following file:
