5 #ifndef BALL_STRUCTURE_BUILDBONDSPROCESSOR_H 6 #define BALL_STRUCTURE_BUILDBONDSPROCESSOR_H 8 #ifndef BALL_CONCEPT_PROCESSOR_H 12 #ifndef BALL_KERNEL_ATOMCONTAINER_H 16 #ifndef BALL_DATATYPE_HASHMAP_H 20 #ifndef BALL_KERNEL_BOND_H 24 #ifndef BALL_DATATYPE_OPTIONS_H 116 virtual bool start();
125 Size getNumberOfBondsBuilt();
151 void setDefaultOptions();
192 bool getMaxBondLength_(
float& length,
Size an1,
Size an2);
198 bool getMinBondLength_(
float& length,
Size an1,
Size an2);
207 #endif // BALL_STRUCTURE_BUILDBONDSPROCESSOR_H static const char * BONDLENGTHS_FILENAME
#define BALL_CREATE(name)
HashMap< Size, HashMap< Size, HashMap< int, float > > > getBondMap()
Return the bond length Hashmap.
static const char * DELETE_OVERESTIMATED_BONDS
static const char * REESTIMATE_BONDORDERS_RINGS
static const bool DELETE_EXISTING_BONDS
this option is off by default
static const bool DELETE_OVERESTIMATED_BONDS
this option is off by default
float max_length_
parameter which holds the longest possible bond
HashMap< Size, HashMap< Size, float > > max_bond_lengths_
structure were the bond maxima stored in (used in buildBonds_)
static const bool REESTIMATE_BONDORDERS_RINGS
this option is off by default
HashMap< Size, HashMap< Size, float > > min_bond_lengths_
structure were the bond minima stored in (used in buildBonds_)
Default values for options.
HashMap< Size, HashMap< Size, HashMap< int, float > > > bond_lengths_
structure where bond order distances are stored in
static const char * BONDLENGTHS_FILENAME
default file name for the bond lengths
Size num_bonds_
number of bonds, which are created during the processor call
static const char * DELETE_EXISTING_BONDS
-*- Mode: C++; tab-width: 2; -*-
HashMap class based on the STL map (containing serveral convenience functions)