3 #ifndef BALL_SCORING_COMPONENTS_POLARSOLVATION_H
4 #define BALL_SCORING_COMPONENTS_POLARSOLVATION_H
235 void update(
const vector<std::pair<Atom*, Atom*> >& );
261 Size calculation_method_;
293 float bulk_water_dc_;
301 bool computeEnergyDifference_(
System& system,
float& energy)
306 bool computeESEnergy_(
System& system,
float& energy)
311 float computeESInteractionEnergy_(
const Molecule& molecule,
const
BALL_EXPORT bool operator==(const String &s1, const String &s2)
PolarSolvation(ScoringFunction &sf)
void update(const vector< std::pair< Atom *, Atom * > > &)
@ CALCULATION__FULL_SLICK
@ CALCULATION__FULL_CYCLE
@ CALCULATION__FULL_CYCLE_FOCUSED
@ AVERAGING__RANDOM_FACTOR
virtual ~PolarSolvation()
PolarSolvation(const PolarSolvation &fhb)
virtual double updateScore()
static const char * POLAR_FOCUS_GRID_AROUND_LIGAND
static const char * UNITE_ATOMS
static const char * POLAR_CHARGE_RULES
static const char * POLAR_GB
static const char * GB_SCALING_FILE
static const char * VERBOSITY
static const char * POLAR_OVERWRITE_CHARGES
static const char * POLAR_OVERWRITE_RADII
static const char * POLAR_AVG
static const char * POLAR_RADIUS_RULES
static const char * POLAR_METHOD
static const String POLAR_CHARGE_RULES
static const Size VERBOSITY
static const bool POLAR_FOCUS_GRID_AROUND_LIGAND
static const String GB_SCALING_FILE
static const Size POLAR_AVG
static const bool UNITE_ATOMS
static const Size POLAR_METHOD
static const bool POLAR_OVERWRITE_CHARGES
static const String POLAR_RADIUS_RULES
static const bool POLAR_OVERWRITE_RADII
static const bool POLAR_GB