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9 #ifndef BALL_MOLMEC_MMFF94_MMFF94_H
10 #define BALL_MOLMEC_MMFF94_MMFF94_H
16 #ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
20 #ifndef BALL_KERNEL_SYSTEM_H
24 #ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
28 #ifndef BALL_MOLMEC_MMFF94_MMFF94PROCESSORS_H
32 #ifndef BALL_DATATYPE_HASHSET_H
36 #ifndef BALL_STRUCTURE_KEKULIZER_H
216 virtual
bool specificSetup();
225 double getStretchEnergy() const;
229 double getBendEnergy() const;
232 double getStretchBendEnergy() const;
237 double getTorsionEnergy() const;
242 double getNonbondedEnergy() const;
246 double getESEnergy() const;
250 double getVdWEnergy() const;
253 double getPlaneEnergy() const;
257 bool hasInitializedParameters() const;
262 Size getUpdateFrequency() const;
269 const vector<
Bond*> getBonds()
const {
return bonds_;}
272 const vector<HashSet<Atom*> >&
getRings()
const {
return rings_;}
284 const vector<MMFF94AtomType>&
getAtomTypes()
const {
return atom_types_.getAtomTypes();}
331 #endif // BALL_MOLMEC_MMFF94_H
static const char * FOLDER
const vector< MMFF94AtomType > & getAtomTypes() const
static const char * VDW_CUTON
static const bool ASSIGN_CHARGES
static const char * VDW_CUTOFF
MMFF94AtomTypeEquivalences equivalences_
static const float ELECTROSTATIC_CUTON
HashSet< Bond * > aromatic_bonds_
static const bool OVERWRITE_CHARGES
vector< HashSet< Atom * > > aromatic_rings_
const MMFF94AtomTypeEquivalences & getEquivalences() const
static const char * ASSIGN_TYPENAMES
bool isInOneAromaticRing(const Bond &bond) const
static const char * NONBONDED_CUTOFF
static const bool ASSIGN_TYPENAMES
const vector< HashSet< Atom * > > & getRings() const
MMFF94AtomTyper atom_typer_
MMFF94ESParameters es_parameters_
static const float ELECTROSTATIC_CUTOFF
static const float VDW_CUTOFF
void transformAromaticBonds_()
bool checkAtomType(Atom &atom)
static const char * ELECTROSTATIC_CUTON
static const float NONBONDED_CUTOFF
static const char * FOLDER
MMFF94StretchParameters bond_parameters_
static const char * DISTANCE_DEPENDENT_DIELECTRIC
static const char * ASSIGN_CHARGES
bool areInOneAromaticRing(const vector< Atom * > &v, Size ring_size=0) const
static const char * OVERWRITE_CHARGES
const vector< HashSet< Atom * > > & getAromaticRings() const
static const bool ASSIGN_TYPES
vector< HashSet< Atom * > > rings_
const MMFF94StretchParameters & getStretchParameters() const
bool parameters_initialized_
static const bool OVERWRITE_TYPENAMES
bool areInOneRing(vector< Atom * > v, Size ring_size=0) const
MMFF94ChargeProcessor charge_processor_
static const char * ELECTROSTATIC_CUTOFF
static const bool DISTANCE_DEPENDENT_DIELECTRIC
Default is false.
MMFF94AtomTypes atom_types_
#define BALL_CREATE(name)
static const float VDW_CUTON
bool assignMMFF94BondType(Bond &bond) const
static const char * OVERWRITE_TYPENAMES
static const char * ASSIGN_TYPES