4 #ifndef BALL_SCORING_COMPONENTS_VANDERWAALSSLICK_H
5 #define BALL_SCORING_COMPONENTS_VANDERWAALSSLICK_H
32 CALCULATION__SOFTENED_LJ_POTENTIAL_LOG
112 void update(
const vector<std::pair<Atom*, Atom*> >& );
147 Size calculation_method_;
156 float scaling_vdw_1_4_;
159 float softening_limit_;
162 double calculateVDWEnergy_(
const AtomVector& atom_vector)
std::vector< std::pair< Atom *, Atom * > > PairVector
void update(const vector< std::pair< Atom *, Atom * > > &)
std::vector< LennardJones::Data > non_bonded_
std::vector< bool > is_hydrogen_bond_
VanDerWaalsSlick(ScoringFunction &sf)
@ CALCULATION__SOFTENED_LJ_POTENTIAL_SIMPLE
Softened Lennard-Jones 6-12 potential (simple cut)
@ CALCULATION__FULL_LJ_POTENTIAL
Full Lennard-Jones 6-12 potential.
LennardJones lennard_jones_
virtual ~VanDerWaalsSlick()
Potential1210 hydrogen_bond_
VanDerWaalsSlick(ScoringComponent &sc)
virtual double updateScore()
static const String VDW_SOFTENING_LIMIT
static const String VDW_CUT_ON
static const String VDW_CUT_OFF
static const String VERBOSITY
static const String LENNARD_JONES_FILE
static const String VDW_METHOD
static const float VDW_CUT_OFF
static const String LENNARD_JONES_FILE
static const Size VDW_METHOD
static const float VDW_CUT_ON
static const float VDW_SOFTENING_LIMIT
static const Size VERBOSITY