Rotation functions

Functions to rotate atoms by Euler angles.
These functions rotate a structure using Euler angles under the 'X Convention,' where: phi - first rotation, around the Z axis theta - second rotation, around the X axis [0,pi] psi - third rotation, around Z axis The fixed_point parameter allows for specification of a linear translation to be performed to each point in the structure prior to rotation. You'll usually want to use the default fixed_point, which is the unweighted center of mass of the structure.
template<typename AtomIterator> void	BTK::rotate (AtomIterator first, AtomIterator last, double phi, double theta, double psi, const BTKVector &fixed_point)
template<typename AtomIterator> void	BTK::rotate (AtomIterator first, AtomIterator last, double phi, double theta, double psi)
Functions to rotate atoms around an axis.
These methods rotate a structure by theta radians about axis. As with Euler rotations, the fixed_point allows the specification of a linear translation to be performed to each point in the structure prior to rotation. The default is the structure's unweighted center of mass.
template<typename AtomIterator> void	BTK::rotate (AtomIterator first, AtomIterator last, const BTKVector &axis, double theta, const BTKVector &fixed_point)
template<typename AtomIterator> void	BTK::rotate (AtomIterator first, AtomIterator last, const BTKVector &axis, double theta)
Functions
template<typename AtomIterator> void	BTK::rotate (AtomIterator first, AtomIterator last, const BTKMatrix &R)
	Rotate atoms using a rotation matrix.

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Detailed Description

These functions provide different ways of rotating atoms.

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Function Documentation

template<typename AtomIterator> void BTK::rotate (  AtomIterator  first, AtomIterator  last, const BTKMatrix &  R )

Rotate atoms using a rotation matrix. Applies rotation matrix rot to every point in the structure, thus rotating the structure.

template<typename AtomIterator> void rotate (  AtomIterator  first, AtomIterator  last, const BTKVector &  axis, double  theta )  [inline]

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template<typename AtomIterator> void BTK::rotate (  AtomIterator  first, AtomIterator  last, const BTKVector &  axis, double  theta, const BTKVector &  fixed_point )

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template<typename AtomIterator> void rotate (  AtomIterator  first, AtomIterator  last, double  phi, double  theta, double  psi )  [inline]

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template<typename AtomIterator> void BTK::rotate (  AtomIterator  first, AtomIterator  last, double  phi, double  theta, double  psi, const BTKVector &  fixed_point )

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