Rigid-body molecular transformations.

Methods for 3D geometric transformations of atom-based structures. More...

Functions
template<typename AtomIterator>
void	translate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKVector const &T)
	Translate atoms along vector T.
template<typename AtomIterator>
void	center (AtomIterator begin, AtomIterator end)
	Center a structure.
template<typename AtomIterator1, typename AtomIterator2>
void	align_centers (AtomIterator1 fixed_begin, AtomIterator1 fixed_end, AtomIterator2 mobile_begin, AtomIterator2 mobile_end)
	Align the geometric centers of two molecules.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, double phi, double theta, double psi, BTK::MATH::BTKVector const &fixed_point)
	Rotate atoms about a fixed point.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, double phi, double theta, double psi)
	Rotate atoms about their geometric center.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKVector const &axis, double theta, BTK::MATH::BTKVector const &fixed_point)
	Rotate atoms around an axis or vector, with respect to a point.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKVector const &axis, double theta)
	Rotate atoms around an axis or vector, with respect to their geometric center.
template<typename AtomIterator>
void	rotate (AtomIterator begin, AtomIterator end, BTK::MATH::BTKMatrix const &R)
	Rotate atoms using a rotation matrix.
template<typename AtomIterator>
void	transform (AtomIterator begin, AtomIterator end, BTK::MATH::BTKMatrix const &R, BTK::MATH::BTKVector const &T)
	Combined translate/rotate.

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Detailed Description

Methods for 3D geometric transformations of atom-based structures.

These are iterator-based methods for translating, rotating, superimposing and otherwise transforming atomic structures as rigid bodies in 3-dimensions. They will work with any iterator that is a model of the AtomIterator concept.

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Function Documentation

void BTK::ALGORITHMS::align_centers	(	AtomIterator1	fixed_begin,
		AtomIterator1	fixed_end,
		AtomIterator2	mobile_begin,
		AtomIterator2	mobile_end
	)

Align the geometric centers of two molecules.

The atoms in the range [mobile_begin,mobile_end) are translated such that their geometric center is aligned with the geometric center of the atoms in the range [fixed_begin,fixed_end).

void BTK::ALGORITHMS::center	(	AtomIterator	begin,
		AtomIterator	end
	)

Center a structure.

Translate the atoms in the range [first,last), such that their geometric center is at the system origin.

void BTK::ALGORITHMS::rotate	(	AtomIterator	begin,
		AtomIterator	end,
		BTK::MATH::BTKMatrix const &	R
	)

Rotate atoms using a rotation matrix.

Applies rotation matrix rot to every atom in the range [begin,end).

void BTK::ALGORITHMS::rotate	(	AtomIterator	begin,
		AtomIterator	end,
		BTK::MATH::BTKVector const &	axis,
		double	theta
	)

Rotate atoms around an axis or vector, with respect to their geometric center.

Rotate atoms in the range [first,last) about a specified axis. The geometric center of these atoms will be subtracted from the position of every atom in the structure prior to rotation, and added to the position of every atom in the structure following rotation.

void BTK::ALGORITHMS::rotate	(	AtomIterator	begin,
		AtomIterator	end,
		BTK::MATH::BTKVector const &	axis,
		double	theta,
		BTK::MATH::BTKVector const &	fixed_point
	)

Rotate atoms around an axis or vector, with respect to a point.

Parameters:

fixed_point

This point will be subtracted from the position of every atom in the structure prior to rotation, and added to the position of every atom in the structure following rotation.

void BTK::ALGORITHMS::rotate	(	AtomIterator	begin,
		AtomIterator	end,
		double	phi,
		double	theta,
		double	psi
	)

Rotate atoms about their geometric center.

This method will rotate the atoms in the range [first,last) using the specified Euler angles about their geometric center.

For Euler angle conventions, see here.

void BTK::ALGORITHMS::rotate	(	AtomIterator	begin,
		AtomIterator	end,
		double	phi,
		double	theta,
		double	psi,
		BTK::MATH::BTKVector const &	fixed_point
	)

Rotate atoms about a fixed point.

This method will rotate the atoms in the range [first,last) using the specified Euler angles about the specified point.

For Euler angle conventions, see here.

void BTK::ALGORITHMS::transform	(	AtomIterator	begin,
		AtomIterator	end,
		BTK::MATH::BTKMatrix const &	R,
		BTK::MATH::BTKVector const &	T
	)

Combined translate/rotate.

Changes every atom position in the range [begin,end) to such that

void BTK::ALGORITHMS::translate	(	AtomIterator	begin,
		AtomIterator	end,
		BTK::MATH::BTKVector const &	T
	)

Translate atoms along vector T.

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