6#ifndef BALL_SCORING_COMPONENTS_PLP_H
7#define BALL_SCORING_COMPONENTS_PLP_H
49 #define MMFF94_ES_ENABLED "enable ES"
52 #define MMFF94_VDW_ENABLED "enable VDW"
63 PLP(const
PLP& MMFF94_non_bonded) throw();
66 virtual ~
PLP() throw();
69 const
PLP& operator = (const
PLP& anb) throw();
87 virtual
void clear() throw();
90 bool operator == (const
PLP& anb) throw();
96 virtual
double updateEnergy() throw();
99 virtual
void updateForces() throw();
107 virtual
void update();
109 double getVDWEnergy() const;
111 double getESEnergy() const;
120 static
bool isNSp3(const
Atom* at);
121 static
bool isSp3(const
Atom* at);
133 void e1(
double& d,
double& e,
double& delta);
134 void e2(
double& d,
double& e,
double& delta);
136 std::vector<GhTorsion> ghtorsions_;
140 std::vector<NonBondedPairData> non_bonded_data_;
143 double vdw_cut_on_, vdw_cut_off_;
144 double es_cut_on_, es_cut_off_;
153 bool enable_es_switch_;
154 bool enable_vdw_switch_;
155 double es_d_on2_, es_d_off2_,
158 es_cc_, es_dc_, es_denom_, es_con_, es_cover3_, es_dover5_,
159 es_eadd_, es_eaddr_, es_const_, es_constr_;
161 std::vector<bool> dismiss_vector_;
163 std::vector<double> rotgrad_;
#define BALL_CREATE(name)
BALL_EXPORT BondList bonds(const AtomContainer &fragment, bool selected_only=false)
std::vector< std::pair< Atom *, Atom * > > PairVector