# 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::AtomHandle & atom, const mol::EntityView & ent_b )

calculate clash score of one single atom

Returns:
floating point between 0 and 10
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::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.