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