PLMD::Torsion Class Reference

`#include <Torsion.h>`

## Public Member Functions | |

double | compute (const Vector &v1, const Vector &v2, const Vector &v3) const |

Compute the angle between the projections of v1 and v3 on the plane orthogonal to v2. More... | |

double | compute (const Vector &v1, const Vector &v2, const Vector &v3, Vector &d1, Vector &d2, Vector &d3) const |

This is the version which also computes the derivatives wrt the arguments. More... | |

Class to compute torsional angles. I define it as a class even if it does not contain anything. The reason is that in the future I would like to extend it to contain options about how the calculation should be done. So, for now use it as Torsion t; double angle=t.compute(v1,v2,v3); I know it is a bit misleading. If we really do not need to store "options" inside the Torsion class, we can remove it later and write compute as a static function.

Compute the angle between the projections of v1 and v3 on the plane orthogonal to v2.

To have a "normal" definition (= plumed1), use it as compute(r01,r12,r23); See ColvarTorsion for a practical usage...

double PLMD::Torsion::compute | ( | const Vector & | v1, |

const Vector & | v2, |
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const Vector & | v3, |
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Vector & | d1, |
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Vector & | d2, |
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Vector & | d3 |
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) | const |

This is the version which also computes the derivatives wrt the arguments.

The documentation for this class was generated from the following files:

- tools/Torsion.h
- tools/Torsion.cpp

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