7 #ifndef BALL_MOLMEC_MMFF94_NONBONDED_H 8 #define BALL_MOLMEC_MMFF94_NONBONDED_H 10 #ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H 14 #ifndef BALL_MOLMEC_COMMON_SUPPORT_H 18 #ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H 22 #ifndef BALL_MOLMEC_MMFF94_PROCESSORS_H 52 #define MMFF94_ES_ENABLED "enable ES" 55 #define MMFF94_VDW_ENABLED "enable VDW" 64 MMFF94NonBonded(ForceField& force_field)
68 MMFF94NonBonded(
const MMFF94NonBonded& MMFF94_non_bonded)
72 virtual ~MMFF94NonBonded()
76 const MMFF94NonBonded& operator = (
const MMFF94NonBonded& anb)
93 virtual double updateEnergy()
97 virtual void updateForces()
106 virtual void update();
110 determineMethodOfAtomPairGeneration()
120 double getVDWEnergy()
const;
123 double getESEnergy()
const;
140 vector<NonBondedPairData> non_bonded_data_;
143 double vdw_cut_on_, vdw_cut_off_;
144 double es_cut_on_, es_cut_off_;
152 bool enable_es_switch_;
153 bool enable_vdw_switch_;
154 double es_d_on2_, es_d_off2_,
157 es_cc_, es_dc_, es_denom_, es_con_, es_cover3_, es_dover5_,
158 es_eadd_, es_eaddr_, es_const_, es_constr_;
162 #endif // BALL_MOLMEC_MMFF94_MMFF94VDW_H const ForceField::PairVector & getAtomPairs() const
std::vector< std::pair< Atom *, Atom * > > PairVector
const vector< NonBondedPairData > & getNonBondedData() const
BALL_EXPORT bool operator==(const String &s1, const String &s2)
#define BALL_CREATE(name)