OpenStructure
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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) |
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
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.
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
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