Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Member Functions | List of all members
CDPL::ConfGen::TorsionLibrary Class Reference

#include <TorsionLibrary.hpp>

+ Inheritance diagram for CDPL::ConfGen::TorsionLibrary:

Public Types

typedef std::shared_ptr< TorsionLibrarySharedPointer
 
- Public Types inherited from CDPL::ConfGen::TorsionCategory
typedef CategoryList::iterator CategoryIterator
 
typedef CategoryList::const_iterator ConstCategoryIterator
 
typedef RuleList::iterator RuleIterator
 
typedef RuleList::const_iterator ConstRuleIterator
 

Public Member Functions

void load (std::istream &is)
 
void save (std::ostream &os) const
 
void loadDefaults ()
 
- Public Member Functions inherited from CDPL::ConfGen::TorsionCategory
 TorsionCategory ()
 
virtual ~TorsionCategory ()
 
const std::string & getName () const
 
void setName (const std::string &name)
 
const std::string & getMatchPatternString () const
 
void setMatchPatternString (const std::string &ptn_str)
 
const Chem::MolecularGraph::SharedPointergetMatchPattern () const
 
void setMatchPattern (const Chem::MolecularGraph::SharedPointer &ptn)
 
unsigned int getBondAtom1Type () const
 
void setBondAtom1Type (unsigned int type)
 
unsigned int getBondAtom2Type () const
 
void setBondAtom2Type (unsigned int type)
 
TorsionCategoryaddCategory ()
 
TorsionCategoryaddCategory (const TorsionCategory &cat)
 
TorsionRuleaddRule ()
 
TorsionRuleaddRule (const TorsionRule &rule)
 
std::size_t getNumCategories (bool recursive=false) const
 
std::size_t getNumRules (bool recursive=false) const
 
TorsionCategorygetCategory (std::size_t idx)
 
const TorsionCategorygetCategory (std::size_t idx) const
 
TorsionRulegetRule (std::size_t idx)
 
const TorsionRulegetRule (std::size_t idx) const
 
void removeCategory (std::size_t idx)
 
void removeRule (std::size_t idx)
 
void removeCategory (const CategoryIterator &it)
 
void removeRule (const RuleIterator &it)
 
CategoryIterator getCategoriesBegin ()
 
CategoryIterator getCategoriesEnd ()
 
ConstCategoryIterator getCategoriesBegin () const
 
ConstCategoryIterator getCategoriesEnd () const
 
RuleIterator getRulesBegin ()
 
RuleIterator getRulesEnd ()
 
ConstRuleIterator getRulesBegin () const
 
ConstRuleIterator getRulesEnd () const
 
void swap (TorsionCategory &cat)
 
void clear ()
 

Static Public Member Functions

static void set (const SharedPointer &lib)
 
static const SharedPointerget ()
 

Member Typedef Documentation

◆ SharedPointer

Member Function Documentation

◆ load()

void CDPL::ConfGen::TorsionLibrary::load ( std::istream &  is)

◆ save()

void CDPL::ConfGen::TorsionLibrary::save ( std::ostream &  os) const

◆ loadDefaults()

void CDPL::ConfGen::TorsionLibrary::loadDefaults ( )

◆ set()

static void CDPL::ConfGen::TorsionLibrary::set ( const SharedPointer lib)
static

◆ get()

static const SharedPointer& CDPL::ConfGen::TorsionLibrary::get ( )
static

The documentation for this class was generated from the following file: