7 #ifndef BALL_MOLMEC_AMBER_NONBONDED_H 8 #define BALL_MOLMEC_AMBER_NONBONDED_H 14 #ifndef BALL_MOLMEC_PARAMETER_LENNARDJONES_H 18 #ifndef BALL_MOLMEC_PARAMETER_POTENTIAL1210_H 22 #ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H 26 #ifndef BALL_MOLMEC_COMMON_SUPPORT_H 32 class AdvancedElectrostatic;
44 #define AMBER_NB_ENABLED "enable NB" 108 virtual bool setup();
122 virtual double updateEnergy()
127 virtual void updateForces()
136 virtual void update();
140 void update(
const std::vector<std::pair<Atom*, Atom*> >& atom_vector);
145 virtual double getElectrostaticEnergy()
const 150 virtual double getVdwEnergy()
const 161 determineMethodOfAtomPairGeneration()
167 virtual void buildVectorOfNonBondedAtomPairs
168 (
const std::vector<std::pair<Atom*, Atom*> >& atom_vector,
174 void enableStoreInteractions(
bool b=
true);
202 std::vector<LennardJones::Data> non_bonded_;
207 std::vector<char> is_hydrogen_bond_;
215 Size number_of_h_bonds_;
231 double cut_off_electrostatic_;
235 double cut_on_electrostatic_;
240 double inverse_distance_off_on_vdw_3_;
245 double inverse_distance_off_on_electrostatic_3_;
249 double scaling_vdw_1_4_;
253 double scaling_electrostatic_1_4_;
258 bool use_dist_depend_dielectric_;
275 #endif // BALL_MOLMEC_AMBER_AMBERVDW_H static const double ELECTROSTATIC_FACTOR
double electrostatic_energy_
BALL_EXPORT bool operator==(const String &s1, const String &s2)
#define BALL_CREATE(name)