7 #ifndef BALL_MOLMEC_PARAMETER_TEMPLATES_H
8 #define BALL_MOLMEC_PARAMETER_TEMPLATES_H
10 #ifndef BALL_FORMAT_PARAMETERSECTION_H
14 #ifndef BALL_KERNEL_SYSTEM_H
18 #ifndef BALL_DATATYPE_HASHSET_H
19 # include <BALL/DATATYPE/hashset.h>
83 void assign(
System& system,
bool overwrite_existing_typenames =
true,
84 bool overwrite_non_zero_charges =
true)
const;
virtual bool extractSection(Parameters ¶meters, const String §ion_name)
Size getMaximumUnassignedAtoms() const
void assignCharges(System &system, bool overwrite_non_zero_charges=true) const
void assignTypeNames(System &system, bool overwrite_existing_typenames=true) const
Templates(const Templates &templates, bool deep=true)
void assign(System &system, bool overwrite_existing_typenames=true, bool overwrite_non_zero_charges=true) const
void setMaximumUnassignedAtoms(Size nr)
float getCharge(const String &name) const
HashSet< const Atom * > unassigned_atoms_
StringHashMap< String > type_names_
Size getNumberOfUnassignedAtoms() const
Get the number of atoms, for which the assignment failed.
HashSet< const Atom * > & getUnassignedAtoms()
Get the atoms, for which the assignment failed.
Size max_number_unassigned_atoms_
bool has(const String &name) const
StringHashMap< float > charges_
String getTypeName(const String &name) const