5 #ifndef BALL_STRUCTURE_HYBRIDISATIONPROCESSOR_H 6 #define BALL_STRUCTURE_HYBRIDISATIONPROCESSOR_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 28 #ifndef BALL_DATATYPE_STRINGHASHMAP_H 132 virtual bool start();
141 Size getNumberOfHybridisationStatesSet();
147 void setAtomTypeSmarts(
const String& file_name);
168 void setDefaultOptions();
198 bool readAtomTypeSmartsFromFile_(
const String& file_name =
"");
212 bool readAndInitBondAnglesFromFile_(
const String& file_name =
"");
224 double AverageBondAngle_(
Atom* a);
231 #endif // BALL_STRUCTURE_HYBRIDISATIONPROCESSOR_H unsigned char hyb
Hybridization state.
vector< std::pair< String, Size > > getHybridisationMap()
Return the atom_types–hybridisation Hashmap.
Size num_hybridisation_states_
number of bonds, which are created during the processor call
static const String METHOD
static const char * ATOM_TYPE_SMARTS_FILENAME
default file name for the atom type smarts
Default values for options.
vector< std::pair< String, Size > > atom_type_smarts_
structure where atom type smarts and the corresponding hybridisation states are stored in ...
static const char * ATOM_TYPE_SMARTS_FILENAME
StringHashMap< StringHashMap< StringHashMap< std::multimap< float, AtomNames_ > > > > bond_angles_
static const char * ATOM_TYPE_FF_FILENAME
static const String FF_BASED
static const String METHOD
static const String STRUCTURE_BASED
StringHashMap< Elements_ > elements_
static const String SMART_MATCHING
static const char * ATOM_TYPE_FF_FILENAME
bool valid_
the Processors state
#define BALL_CREATE(name)