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;
#define BALL_CREATE(name)
HashMap class based on the STL map (containing serveral convenience functions)
StringHashMap< Position > id_to_type_
HashSet< Position > hetero_atom_types_
virtual bool setupSymbolsToTypes(Parameters &p, const String §ion)
Read the matching from ID to numerical type from MFFSYMB.PAR.
bool assignAromaticType_5_(Atom &atom, Position L5, bool anion, bool cation)
HashMap< String, AromaticType > aromatic_types_5_map_
MMFF94AtomTypes * atom_types_
HashSet< String > cation_atoms_
virtual bool setupHydrogenTypes(Parameters &p, const String §ion)
Read the hydrogen matching from MMFFHDEF.PAR.
void collectHeteroAtomTypes(const MMFF94AtomTypes &atom_types)
virtual void assignTo(System &s)
StringHashMap< String > partner_type_to_htype_
virtual bool setupAromaticTypes(Parameters &p, const String §ion)
Read the matching from general ID to ID in aromatic rings.
void setAromaticRings(const vector< HashSet< Atom * > > &rings)
HashSet< Atom * > unassigned_atoms_
vector< HashSet< Atom * > > aromatic_rings_
const MMFF94ESParameters * es_parameters_
void assignPartialCharges_()
void setup(const String &filename)
const HashSet< Atom * > & getUnassignedAtoms()
HashSet< String > rule_types_
void setESParameters(const MMFF94ESParameters &es)
void assignFormalCharge(Atom &atom)
HashMap< String, float > types_to_charges_