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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
141 Size getNumberOfHybridisationStatesSet();
231 #endif // BALL_STRUCTURE_HYBRIDISATIONPROCESSOR_H
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 STRUCTURE_BASED
virtual bool start()
processor method which is called before the operator () call
HybridisationProcessor()
default constructor
static const String METHOD
bool readAtomTypeSmartsFromFile_(const String &file_name="")
double AverageBondAngle_(Atom *a)
computes the averaged bond angle for the given Atom
static const String FF_BASED
vector< std::pair< String, Size > > atom_type_smarts_
structure where atom type smarts and the corresponding hybridisation states are stored in
bool readAndInitBondAnglesFromFile_(const String &file_name="")
StringHashMap< Elements_ > elements_
void setAtomTypeSmarts(const String &file_name)
static const char * ATOM_TYPE_FF_FILENAME
StringHashMap< StringHashMap< StringHashMap< std::multimap< float, AtomNames_ > > > > bond_angles_
unsigned char hyb
Hybridization state.
static const char * ATOM_TYPE_SMARTS_FILENAME
static const char * ATOM_TYPE_SMARTS_FILENAME
default file name for the atom type smarts
static const char * ATOM_TYPE_FF_FILENAME
Default values for options.
BALL_CREATE(HybridisationProcessor)
HybridisationProcessor(const String &smarts_file_name, const String &ff_file_name)
static const String METHOD
virtual ~HybridisationProcessor()
destructor
HybridisationProcessor(const HybridisationProcessor &hp)
copy construcor
bool valid_
the Processors state
static const String SMART_MATCHING