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clash_score.hh
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1 //------------------------------------------------------------------------------
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4 // Copyright (C) 2008-2020 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
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18 //------------------------------------------------------------------------------
19 #ifndef OST_MOL_ALG_CLASH_SCORE_HH
20 #define OST_MOL_ALG_CLASH_SCORE_HH
21 
22 /*
23  Author: Marco Biasini
24  */
25 
26 #include <ost/mol/entity_view.hh>
27 #include <ost/mol/entity_handle.hh>
29 
30 namespace ost { namespace mol { namespace alg {
31 
37 
39 Real DLLEXPORT_OST_MOL_ALG ClashScore(const mol::EntityView& ent_a, const mol::EntityView& ent_b);
45 
47 Real DLLEXPORT_OST_MOL_ALG ClashScore(const mol::EntityHandle& ent_a,
48  const mol::EntityView& ent_b);
53 Real DLLEXPORT_OST_MOL_ALG ClashScore(const mol::AtomHandle& atom,
54  const mol::EntityView& ent_b);
55 
58  const geom::Vec3& pos2, Real r2);
60 
65 }}}
66 
67 #endif
#define DLLEXPORT_OST_MOL_ALG
float Real
Definition: base.hh:44
Three dimensional vector class, using Real precision.
Definition: vec3.hh:43
Real DLLEXPORT_OST_MOL_ALG StericEnergy(const geom::Vec3 &pos1, Real r1, const geom::Vec3 &pos2, Real r2)
calculate steric energy of two atoms
Real DLLEXPORT_OST_MOL_ALG ClashScore(const mol::EntityView &ent_a, const mol::EntityView &ent_b)
calculate clash score between two entity views