#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, | ||
const Vector & | v3, | ||
Vector & | d1, | ||
Vector & | d2, | ||
Vector & | d3 | ||
) | const |
This is the version which also computes the derivatives wrt the arguments.
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