Home
last modified time | relevance | path

Searched refs:OBRing (Results 1 – 25 of 39) sorted by relevance

12

/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dring.h40 class OBAPI OBRing
51 OBRing() {} in OBRing() function
53 OBRing(std::vector<int>& path, int size);
54 OBRing(std::vector<int>& path, OBBitVec set) : _path(path), _pathset(set) {} in OBRing() function
55 OBRing(const OBRing &src);
56 OBRing& operator=(const OBRing &src);
112 OBAPI bool CompareRingSize(const OBRing *,const OBRing *);
121 std::vector<OBRing*> _rlist; //!< the internal list of rings
129 std::vector<OBRing*>::iterator j; in SortRings()
149 std::vector<OBRing*>::iterator BeginRings() in BeginRings()
[all …]
H A Dgeneric.h41 class OBRing; variable
258 std::vector<OBRing*> _vr;
272 void SetData(std::vector<OBRing*> &vr) in SetData()
276 void PushBack(OBRing *r) in PushBack()
280 std::vector<OBRing*> &GetData() in GetData()
285 std::vector<OBRing*>::iterator BeginRings() in BeginRings()
287 std::vector<OBRing*>::iterator EndRings() in EndRings()
289 OBRing *BeginRing(std::vector<OBRing*>::iterator &i);
290 OBRing *NextRing(std::vector<OBRing*>::iterator &i);
H A Dobiter.h368 class OBRing; variable
373 std::vector<OBRing*>::iterator _i;
374 OBRing *_ptr;
393 OBRing* operator->() const { return _ptr; }
395 OBRing& operator*() const { return *_ptr;}
H A Dbond.h37 class OBRing; variable
199 OBRing* FindSmallestRing() const;
H A Dmol.h56 class OBRing; variable
329 std::vector<OBRing*> &GetSSSR();
331 std::vector<OBRing*> &GetLSSR();
H A Drotor.h38 class OBRing; variable
146 std::vector<OBRing *> _rings; //!< the parent ring (if this is a rotor in a ring)
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dring.cpp104 OBRing *ring; in FindSSSR()
111 vector<OBRing*> vr; in FindSSSR()
181 …void visitRing(OBMol *mol, OBRing *ring, std::vector<OBRing*> &rlist, std::vector<OBRing*> &rignor… in visitRing()
251 OBRing *ring; in FindLSSR()
258 vector<OBRing*> vr; in FindLSSR()
472 OBRing *ring = new OBRing(path, bv); in SaveUniqueRing()
486 bool CompareRingSize(const OBRing *a,const OBRing *b) in CompareRingSize()
603 char* OBRing::GetType() in GetType()
657 OBRing::OBRing(vector<int> &path,int size) : _path(path) in OBRing() function in OpenBabel::OBRing
668 OBRing::OBRing(const OBRing &src) in OBRing() function in OpenBabel::OBRing
[all …]
H A Dgeneric.cpp825 vector<OBRing*>::iterator ring; in OBRingData()
829 OBRing *newring = new OBRing; in OBRingData()
837 vector<OBRing*>::iterator ring; in ~OBRingData()
861 vector<OBRing*>::iterator ring; in operator =()
876 OBRing *newring = new OBRing; in operator =()
883 OBRing *OBRingData::BeginRing(std::vector<OBRing*>::iterator &i) in BeginRing()
886 return i == _vr.end() ? nullptr : (OBRing*)*i; in BeginRing()
889 OBRing *OBRingData::NextRing(std::vector<OBRing*>::iterator &i) in NextRing()
892 return i == _vr.end() ? nullptr : (OBRing*)*i; in NextRing()
H A Dbond.cpp165 OBRing *ring = FindSmallestRing(); in IsRotor()
531 OBRing* OBBond::FindSmallestRing() const in FindSmallestRing()
533 vector<OBRing*> rlist; in FindSmallestRing()
534 vector<OBRing*>::iterator i; in FindSmallestRing()
539 OBRing* result = nullptr; in FindSmallestRing()
H A Dtyper.cpp298 vector<OBRing*>::iterator i; in AssignTypes()
300 vector<OBRing*> rlist = mol.GetSSSR(); in AssignTypes()
799 OBRing *ring; in SelectRootAtoms()
802 vector<OBRing*> sssRings = mol.GetSSSR(); in SelectRootAtoms()
803 vector<OBRing*>::iterator k; in SelectRootAtoms()
813 vector< vector<OBRing*> > ringAtoms; // store ring pointers on an atom basis in SelectRootAtoms()
H A Datom.cpp814 vector<OBRing*> rlist; in IsInRingSize()
815 vector<OBRing*>::iterator i; in IsInRingSize()
834 vector<OBRing*> rlist; in MemberOfRingCount()
835 vector<OBRing*>::iterator i; in MemberOfRingCount()
857 vector<OBRing*> rlist; in MemberOfRingSize()
858 vector<OBRing*>::iterator i; in MemberOfRingSize()
H A Dgraphsym.cpp265 vector<OBRing*> sssRings; in FindRingAtoms()
266 vector<OBRing*>::iterator ri; in FindRingAtoms()
273 OBRing *ring = *ri; in FindRingAtoms()
/dports/science/openbabel/openbabel-3.1.1/scripts/
H A Dopenbabel-mono.i6 %rename(GetRingType) OpenBabel::OBRing::GetType();
10 %rename(SetRingType) OpenBabel::OBRing::SetType(const char *);
36 %typemap(csclassmodifiers) OpenBabel::OBRing "public partial class"
229 SWIG_STD_VECTOR_SPECIALIZE_MINIMUM(OBRing, OpenBabel::OBRing);
230 %template (vectorRing) std::vector<OpenBabel::OBRing>;
233 SWIG_STD_VECTOR_SPECIALIZE_MINIMUM(OBRing, OpenBabel::OBRing*);
234 %template (vectorpRing) std::vector<OpenBabel::OBRing*>;
H A Dopenbabel-csharp.i8 %rename(GetRingType) OpenBabel::OBRing::GetType();
12 %rename(SetRingType) OpenBabel::OBRing::SetType(const char *);
43 %typemap(csclassmodifiers) OpenBabel::OBRing "public partial class"
288 %ignore OpenBabel::OBRing::SetType(std::string &);
509 %ignore OpenBabel::OBRingData::BeginRing(std::vector<OBRing*>::iterator &);
510 %ignore OpenBabel::OBRingData::NextRing(std::vector<OBRing*>::iterator &);
711 %template (VectorRing) std::vector<OpenBabel::OBRing>;
716 %template (VectorpRing) std::vector<OpenBabel::OBRing*>;
982 WRAPITERATOR(OBMolRingIter,OpenBabel::OBMolRingIter,OBRing);
H A Dopenbabel-ruby.i142 VECTORTEMPLATE_WRAP(OBRing, OpenBabel::OBRing)
143 VECTORTEMPLATE_WRAP(pOBRing, OpenBabel::OBRing*)
H A Dopenbabel-java.i158 VECTORTEMPLATE_WRAP(OBRing, OpenBabel::OBRing)
159 VECTORTEMPLATE_WRAP(pOBRing, OpenBabel::OBRing*)
405 WRAPITERATOR(OBMolRingIter, OBRing, );
H A Dopenbabel-perl.i119 VECTORTEMPLATE_WRAP(OBRing, OpenBabel::OBRing)
120 VECTORTEMPLATE_WRAP(pOBRing, OpenBabel::OBRing*)
H A Dopenbabel-R.i202 VECTORTEMPLATE_WRAP(OBRing, OpenBabel::OBRing)
203 VECTORTEMPLATE_WRAP(pOBRing, OpenBabel::OBRing*)
447 WRAPITERATOR(OBMolRingIter, OBRing, );
H A Dopenbabel-php.i158 VECTORTEMPLATE_WRAP(OBRing, OpenBabel::OBRing)
159 VECTORTEMPLATE_WRAP(pOBRing, OpenBabel::OBRing*)
/dports/science/openbabel/openbabel-3.1.1/test/
H A Dringtest.cpp98 vector<OBRing*> vr; in ringtest()
105 vector<OBRing*>::iterator m; in ringtest()
223 vector<OBRing*> vr; in GenerateRingReference()
226 vector<OBRing*>::iterator k; in GenerateRingReference()
H A Dlssrtest.cpp21 std::vector<OBRing*> lssr = mol.GetLSSR(); in getIdRingPaths()
26 OBRing *ring = lssr[i]; in getIdRingPaths()
159 std::vector<OBRing*> lssr = mol.GetLSSR(); in verifyLSSR()
H A Diterators.cpp137 OBRing *prevRing = nullptr; in iterators()
/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A Dopenbabel-csharp.cpp4719 …std::vector< OpenBabel::OBRing > *arg1 = (std::vector< OpenBabel::OBRing > *) 0 ; OpenBabel::OBRin… in CSharp_OpenBabel_VectorRing_Add()
5027 …OpenBabel::OBRing **arg3 = 0 ; OpenBabel::OBRing *temp3 = 0 ; arg1 = (std::vector< OpenBabel::OBRi… in CSharp_OpenBabel_VectorpRing_setitem()
10159 …OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *) 0 ; int result; arg1 = (OpenBabel::OBRing *)jarg1; in CSharp_OpenBabel_OBRing_ring_id_get()
10191 …return 0; } result = (OpenBabel::OBRing *)new OpenBabel::OBRing((OpenBabel::OBRing const &)*arg1… in CSharp_OpenBabel_new_OBRing__SWIG_3()
10194 …OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *) 0 ; size_t result; arg1 = (OpenBabel::OBRing *)jar… in CSharp_OpenBabel_OBRing_Size()
10197 …OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *) 0 ; size_t result; arg1 = (OpenBabel::OBRing *)jar… in CSharp_OpenBabel_OBRing_PathSize()
10200 …OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *) 0 ; bool result; arg1 = (OpenBabel::OBRing *)jarg1… in CSharp_OpenBabel_OBRing_IsAromatic()
10206 …OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *) 0 ; char *result = 0 ; arg1 = (OpenBabel::OBRing *… in CSharp_OpenBabel_OBRing_GetRingType()
10209 …OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *) 0 ; unsigned int result; arg1 = (OpenBabel::OBRing… in CSharp_OpenBabel_OBRing_GetRootAtom()
10220 …OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *) 0 ; int arg2 ; bool result; arg1 = (OpenBabel::OBR… in CSharp_OpenBabel_OBRing_IsInRing()
[all …]
/dports/science/openbabel/openbabel-3.1.1/src/depict/
H A Ddepict.cpp69 virtual void DrawRing(OBRing *ring, OBBitVec &drawnBonds);
70 virtual void DrawAromaticRing(OBRing *ring, OBBitVec &drawnBonds);
107 void DrawRing(OBRing *ring, OBBitVec &drawnBonds);
108 void DrawAromaticRing(OBRing *ring, OBBitVec &drawnBonds);
324 void OBDepictPrivate::DrawRing(OBRing *ring, OBBitVec &drawnBonds) in DrawRing()
479 std::vector<OBRing*> rings(mol->GetSSSR()); in DrawMolecule()
482 OBRing *ring = *k; in DrawMolecule()
536 OBRing *ring = *k; in DrawMolecule()
542 OBRing *ring = *k; in DrawMolecule()
1170 inline void OBDepictPrivateBallAndStick::DrawRing(OBRing* ring, in DrawRing()
[all …]
/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A Dopenbabel-ruby.cpp7388 …ctor< OpenBabel::OBRing,std::allocator< OpenBabel::OBRing > >* r = new std::vector< OpenBabel::OBR… in std_vector_Sl_OpenBabel_OBRing_Sg__select()
7529 …ctor< OpenBabel::OBRing,std::allocator< OpenBabel::OBRing > >* r = new std::vector< OpenBabel::OBR… in std_vector_Sl_OpenBabel_OBRing_Sg__reject()
7662 …or< OpenBabel::OBRing*,std::allocator< OpenBabel::OBRing * > >* r = new std::vector< OpenBabel::OB… in std_vector_Sl_OpenBabel_OBRing_Sm__Sg__select()
7803 …or< OpenBabel::OBRing*,std::allocator< OpenBabel::OBRing * > >* r = new std::vector< OpenBabel::OB… in std_vector_Sl_OpenBabel_OBRing_Sm__Sg__reject()
13792 …ector< OpenBabel::OBRing,std::allocator< OpenBabel::OBRing > > *ptr = (std::vector< OpenBabel::OBR… in _wrap_VectorOBRing___setitem____SWIG_1()
13922 …ector< OpenBabel::OBRing,std::allocator< OpenBabel::OBRing > > *ptr = (std::vector< OpenBabel::OBR… in _wrap_new_VectorOBRing__SWIG_1()
14298 …tor< OpenBabel::OBRing*,std::allocator< OpenBabel::OBRing * > > *ptr = (std::vector< OpenBabel::OB… in _wrap_VectorpOBRing___setitem____SWIG_1()
14428 …tor< OpenBabel::OBRing*,std::allocator< OpenBabel::OBRing * > > *ptr = (std::vector< OpenBabel::OB… in _wrap_new_VectorpOBRing__SWIG_1()
29921 …result = (OpenBabel::OBRing *)new OpenBabel::OBRing((OpenBabel::OBRing const &)*arg1); DATA_PTR(se… in _wrap_new_OBRing__SWIG_3()
30082 OpenBabel::OBRing *arg1 = (OpenBabel::OBRing *)self; in free_OpenBabel_OBRing()
[all …]

12