In file internalcoordinates.cpp, It seems that the 2nd function should be multiplied by DegreesToRadians rather than RadiansToDegress. Also, the bond length r should not be multiplied by RadiansToDegrees, the same is true for ::coordinatesRidians().
// --- Coordinates --------------------------------------------------------- //
/// Sets the distance, angle, and torsion at \p row to \p r,
/// \p theta and \p phi respectively. The angles are in degrees.
void InternalCoordinates::setCoordinates(size_t row, Real r, Real theta, Real phi)
{
assert(row < d->size);
/// Sets the distance, angle, and torsion at \p row to \p r,
/// \p theta and \p phi respectively. The angles are in radians.
void InternalCoordinates::setCoordinatesRadians(size_t row, Real r, Real theta, Real phi)
{
assert(row < d->size);
Hi,
In file internalcoordinates.cpp, It seems that the 2nd function should be multiplied by DegreesToRadians rather than RadiansToDegress. Also, the bond length r should not be multiplied by RadiansToDegrees, the same is true for ::coordinatesRidians().
// --- Coordinates --------------------------------------------------------- // /// Sets the distance, angle, and torsion at \p row to \p r, /// \p theta and \p phi respectively. The angles are in degrees. void InternalCoordinates::setCoordinates(size_t row, Real r, Real theta, Real phi) { assert(row < d->size);
}
/// Sets the distance, angle, and torsion at \p row to \p r, /// \p theta and \p phi respectively. The angles are in radians. void InternalCoordinates::setCoordinatesRadians(size_t row, Real r, Real theta, Real phi) { assert(row < d->size);
}