Steric Clash Score Calculation

Functions
Real DLLEXPORT_OST_MOL_ALG	ClashScore (const mol::EntityView &ent_a, const mol::EntityView &ent_b)
Real DLLEXPORT_OST_MOL_ALG	ClashScore (const mol::EntityHandle &ent_a, const mol::EntityView &ent_b)
Real DLLEXPORT_OST_MOL_ALG	ClashScore (const mol::AtomHandle &atom, const mol::EntityView &ent_b)
Real DLLEXPORT_OST_MOL_ALG	StericEnergy (const geom::Vec3 &pos1, Real r1, const geom::Vec3 &pos2, Real r2)

Detailed Description

The used scoring function is a simple steric energy function with linear fallof that is capped for small distances to avoid explosion of energies. This is identical to the clash function used in SCWRL 3

Function Documentation

Real DLLEXPORT_OST_MOL_ALG ost::mol::alg::ClashScore	(	const mol::EntityView &	ent_a,
		const mol::EntityView &	ent_b
	)

calculate clash score between two entity views

For each atom of ent_a the interaction with atoms of ent_b calculated.

Returns

0.0 if there are no clashes and a positive clash score otherwise.

See Also

The Hammer Example

Real DLLEXPORT_OST_MOL_ALG ost::mol::alg::ClashScore	(	const mol::EntityHandle &	ent_a,
		const mol::EntityView &	ent_b
	)

calculate clash score between full entity and view

Real DLLEXPORT_OST_MOL_ALG ost::mol::alg::ClashScore	(	const mol::AtomHandle &	atom,
		const mol::EntityView &	ent_b
	)

calculate clash score of one single atom

Returns

floating point between 0 and 10

See Also

The Hammer Example

Real DLLEXPORT_OST_MOL_ALG ost::mol::alg::StericEnergy	(	const geom::Vec3 &	pos1,
		Real	r1,
		const geom::Vec3 &	pos2,
		Real	r2
	)

calculate steric energy of two atoms