7 #ifndef BALL_MOLMEC_MMFF94_PROCESSORS_H 8 #define BALL_MOLMEC_MMFF94_PROCESSORS_H 10 #ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H 14 #ifndef BALL_DATATYPE_HASHSET_H 18 #ifndef BALL_DATATYPE_STRINGHASHMAP_H 22 #ifndef BALL_KERNEL_BOND_H 26 #ifndef BALL_STRUCTURE_ATOMTYPER_H 36 class MMFF94ESParameters;
66 virtual void assignTo(
System& s);
82 bool assignAromaticType_5_(
Atom& atom,
Position L5,
bool anion,
bool cation);
121 virtual bool start();
124 virtual bool finish();
130 void assignFormalCharge(
Atom& atom);
139 void setup(
const String& filename);
146 void assignPartialCharges_();
158 #endif // BALL_MOLMEC_MMFF94_PROCESSORS_H virtual ~MMFF94AtomTyper()
void setESParameters(const MMFF94ESParameters &es)
HashSet< Atom * > unassigned_atoms_
HashMap< String, float > types_to_charges_
const HashSet< Atom * > & getUnassignedAtoms()
const MMFF94ESParameters * es_parameters_
StringHashMap< String > partner_type_to_htype_
HashMap class based on the STL map (containing serveral convenience functions)
HashMap< String, AromaticType > aromatic_types_5_map_
virtual ~MMFF94ChargeProcessor()
HashSet< String > rule_types_
StringHashMap< Position > id_to_type_
vector< HashSet< Atom * > > aromatic_rings_
HashSet< String > cation_atoms_
HashSet< Position > hetero_atom_types_
void setAromaticRings(const vector< HashSet< Atom *> > &rings)
MMFF94AtomTypes * atom_types_
#define BALL_CREATE(name)