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