/* ---------------------------------------------------------------------------- * This file was automatically generated by SWIG (http://www.swig.org). * Version 1.3.31 * * Do not make changes to this file unless you know what you are doing--modify * the SWIG interface file instead. * ----------------------------------------------------------------------------- */ public class OBMol extends OBBase { private long swigCPtr; protected OBMol(long cPtr, boolean cMemoryOwn) { super(openbabelJNI.SWIGOBMolUpcast(cPtr), cMemoryOwn); swigCPtr = cPtr; } protected static long getCPtr(OBMol obj) { return (obj == null) ? 0 : obj.swigCPtr; } protected void finalize() { delete(); } public synchronized void delete() { if(swigCPtr != 0 && swigCMemOwn) { swigCMemOwn = false; openbabelJNI.delete_OBMol(swigCPtr); } swigCPtr = 0; super.delete(); } public OBMol() { this(openbabelJNI.new_OBMol__SWIG_0(), true); } public OBMol(OBMol arg0) { this(openbabelJNI.new_OBMol__SWIG_1(OBMol.getCPtr(arg0), arg0), true); } public void ReserveAtoms(int natoms) { openbabelJNI.OBMol_ReserveAtoms(swigCPtr, this, natoms); } public OBAtom CreateAtom() { long cPtr = openbabelJNI.OBMol_CreateAtom(swigCPtr, this); return (cPtr == 0) ? null : new OBAtom(cPtr, false); } public OBBond CreateBond() { long cPtr = openbabelJNI.OBMol_CreateBond(swigCPtr, this); return (cPtr == 0) ? null : new OBBond(cPtr, false); } public OBResidue CreateResidue() { long cPtr = openbabelJNI.OBMol_CreateResidue(swigCPtr, this); return (cPtr == 0) ? null : new OBResidue(cPtr, false); } public void DestroyAtom(OBAtom arg0) { openbabelJNI.OBMol_DestroyAtom(swigCPtr, this, OBAtom.getCPtr(arg0), arg0); } public void DestroyBond(OBBond arg0) { openbabelJNI.OBMol_DestroyBond(swigCPtr, this, OBBond.getCPtr(arg0), arg0); } public void DestroyResidue(OBResidue arg0) { openbabelJNI.OBMol_DestroyResidue(swigCPtr, this, OBResidue.getCPtr(arg0), arg0); } public boolean AddAtom(OBAtom arg0) { return openbabelJNI.OBMol_AddAtom(swigCPtr, this, OBAtom.getCPtr(arg0), arg0); } public boolean InsertAtom(OBAtom arg0) { return openbabelJNI.OBMol_InsertAtom(swigCPtr, this, OBAtom.getCPtr(arg0), arg0); } public boolean AddBond(int beginIdx, int endIdx, int order, int flags, int insertpos) { return openbabelJNI.OBMol_AddBond__SWIG_0(swigCPtr, this, beginIdx, endIdx, order, flags, insertpos); } public boolean AddBond(int beginIdx, int endIdx, int order, int flags) { return openbabelJNI.OBMol_AddBond__SWIG_1(swigCPtr, this, beginIdx, endIdx, order, flags); } public boolean AddBond(int beginIdx, int endIdx, int order) { return openbabelJNI.OBMol_AddBond__SWIG_2(swigCPtr, this, beginIdx, endIdx, order); } public boolean AddBond(OBBond arg0) { return openbabelJNI.OBMol_AddBond__SWIG_3(swigCPtr, this, OBBond.getCPtr(arg0), arg0); } public boolean AddResidue(OBResidue arg0) { return openbabelJNI.OBMol_AddResidue(swigCPtr, this, OBResidue.getCPtr(arg0), arg0); } public OBAtom NewAtom() { long cPtr = openbabelJNI.OBMol_NewAtom(swigCPtr, this); return (cPtr == 0) ? null : new OBAtom(cPtr, false); } public OBBond NewBond() { long cPtr = openbabelJNI.OBMol_NewBond(swigCPtr, this); return (cPtr == 0) ? null : new OBBond(cPtr, false); } public OBResidue NewResidue() { long cPtr = openbabelJNI.OBMol_NewResidue(swigCPtr, this); return (cPtr == 0) ? null : new OBResidue(cPtr, false); } public boolean DeleteAtom(OBAtom arg0) { return openbabelJNI.OBMol_DeleteAtom(swigCPtr, this, OBAtom.getCPtr(arg0), arg0); } public boolean DeleteBond(OBBond arg0) { return openbabelJNI.OBMol_DeleteBond(swigCPtr, this, OBBond.getCPtr(arg0), arg0); } public boolean DeleteResidue(OBResidue arg0) { return openbabelJNI.OBMol_DeleteResidue(swigCPtr, this, OBResidue.getCPtr(arg0), arg0); } public void BeginModify() { openbabelJNI.OBMol_BeginModify(swigCPtr, this); } public void EndModify(boolean nukePerceivedData) { openbabelJNI.OBMol_EndModify__SWIG_0(swigCPtr, this, nukePerceivedData); } public void EndModify() { openbabelJNI.OBMol_EndModify__SWIG_1(swigCPtr, this); } public int GetMod() { return openbabelJNI.OBMol_GetMod(swigCPtr, this); } public void IncrementMod() { openbabelJNI.OBMol_IncrementMod(swigCPtr, this); } public void DecrementMod() { openbabelJNI.OBMol_DecrementMod(swigCPtr, this); } public int GetFlags() { return openbabelJNI.OBMol_GetFlags(swigCPtr, this); } public String GetTitle() { return openbabelJNI.OBMol_GetTitle(swigCPtr, this); } public long NumAtoms() { return openbabelJNI.OBMol_NumAtoms(swigCPtr, this); } public long NumBonds() { return openbabelJNI.OBMol_NumBonds(swigCPtr, this); } public long NumHvyAtoms() { return openbabelJNI.OBMol_NumHvyAtoms(swigCPtr, this); } public long NumResidues() { return openbabelJNI.OBMol_NumResidues(swigCPtr, this); } public long NumRotors() { return openbabelJNI.OBMol_NumRotors(swigCPtr, this); } public OBAtom GetAtom(int idx) { long cPtr = openbabelJNI.OBMol_GetAtom(swigCPtr, this, idx); return (cPtr == 0) ? null : new OBAtom(cPtr, false); } public OBAtom GetFirstAtom() { long cPtr = openbabelJNI.OBMol_GetFirstAtom(swigCPtr, this); return (cPtr == 0) ? null : new OBAtom(cPtr, false); } public OBBond GetBond(int idx) { long cPtr = openbabelJNI.OBMol_GetBond__SWIG_0(swigCPtr, this, idx); return (cPtr == 0) ? null : new OBBond(cPtr, false); } public OBBond GetBond(int a, int b) { long cPtr = openbabelJNI.OBMol_GetBond__SWIG_1(swigCPtr, this, a, b); return (cPtr == 0) ? null : new OBBond(cPtr, false); } public OBBond GetBond(OBAtom bgn, OBAtom end) { long cPtr = openbabelJNI.OBMol_GetBond__SWIG_2(swigCPtr, this, OBAtom.getCPtr(bgn), bgn, OBAtom.getCPtr(end), end); return (cPtr == 0) ? null : new OBBond(cPtr, false); } public OBResidue GetResidue(int arg0) { long cPtr = openbabelJNI.OBMol_GetResidue(swigCPtr, this, arg0); return (cPtr == 0) ? null : new OBResidue(cPtr, false); } public SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t GetInternalCoord() { return new SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t(openbabelJNI.OBMol_GetInternalCoord(swigCPtr, this), true); } public double GetTorsion(int arg0, int arg1, int arg2, int arg3) { return openbabelJNI.OBMol_GetTorsion__SWIG_0(swigCPtr, this, arg0, arg1, arg2, arg3); } public double GetTorsion(OBAtom a, OBAtom b, OBAtom c, OBAtom d) { return openbabelJNI.OBMol_GetTorsion__SWIG_1(swigCPtr, this, OBAtom.getCPtr(a), a, OBAtom.getCPtr(b), b, OBAtom.getCPtr(c), c, OBAtom.getCPtr(d), d); } public double GetAngle(OBAtom a, OBAtom b, OBAtom c) { return openbabelJNI.OBMol_GetAngle(swigCPtr, this, OBAtom.getCPtr(a), a, OBAtom.getCPtr(b), b, OBAtom.getCPtr(c), c); } public String GetFormula() { return openbabelJNI.OBMol_GetFormula(swigCPtr, this); } public String GetSpacedFormula(int ones, String sp) { return openbabelJNI.OBMol_GetSpacedFormula__SWIG_0(swigCPtr, this, ones, sp); } public String GetSpacedFormula(int ones) { return openbabelJNI.OBMol_GetSpacedFormula__SWIG_1(swigCPtr, this, ones); } public String GetSpacedFormula() { return openbabelJNI.OBMol_GetSpacedFormula__SWIG_2(swigCPtr, this); } public double GetEnergy() { return openbabelJNI.OBMol_GetEnergy(swigCPtr, this); } public double GetMolWt() { return openbabelJNI.OBMol_GetMolWt(swigCPtr, this); } public double GetExactMass() { return openbabelJNI.OBMol_GetExactMass(swigCPtr, this); } public int GetTotalCharge() { return openbabelJNI.OBMol_GetTotalCharge(swigCPtr, this); } public long GetTotalSpinMultiplicity() { return openbabelJNI.OBMol_GetTotalSpinMultiplicity(swigCPtr, this); } public int GetDimension() { return openbabelJNI.OBMol_GetDimension(swigCPtr, this); } public SWIGTYPE_p_double GetCoordinates() { long cPtr = openbabelJNI.OBMol_GetCoordinates(swigCPtr, this); return (cPtr == 0) ? null : new SWIGTYPE_p_double(cPtr, false); } public vectorpRing GetSSSR() { return new vectorpRing(openbabelJNI.OBMol_GetSSSR(swigCPtr, this), false); } public boolean AutomaticFormalCharge() { return openbabelJNI.OBMol_AutomaticFormalCharge(swigCPtr, this); } public boolean AutomaticPartialCharge() { return openbabelJNI.OBMol_AutomaticPartialCharge(swigCPtr, this); } public void SetTitle(String title) { openbabelJNI.OBMol_SetTitle__SWIG_0(swigCPtr, this, title); } public void SetTitle(SWIGTYPE_p_std__string title) { openbabelJNI.OBMol_SetTitle__SWIG_1(swigCPtr, this, SWIGTYPE_p_std__string.getCPtr(title)); } public void SetFormula(String molFormula) { openbabelJNI.OBMol_SetFormula(swigCPtr, this, molFormula); } public void SetEnergy(double energy) { openbabelJNI.OBMol_SetEnergy(swigCPtr, this, energy); } public void SetDimension(int d) { openbabelJNI.OBMol_SetDimension(swigCPtr, this, d); } public void SetTotalCharge(int charge) { openbabelJNI.OBMol_SetTotalCharge(swigCPtr, this, charge); } public void SetTotalSpinMultiplicity(long spin) { openbabelJNI.OBMol_SetTotalSpinMultiplicity(swigCPtr, this, spin); } public void SetInternalCoord(SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t int_coord) { openbabelJNI.OBMol_SetInternalCoord(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t.getCPtr(int_coord)); } public void SetAutomaticFormalCharge(boolean val) { openbabelJNI.OBMol_SetAutomaticFormalCharge(swigCPtr, this, val); } public void SetAutomaticPartialCharge(boolean val) { openbabelJNI.OBMol_SetAutomaticPartialCharge(swigCPtr, this, val); } public void SetAromaticPerceived() { openbabelJNI.OBMol_SetAromaticPerceived(swigCPtr, this); } public void SetSSSRPerceived() { openbabelJNI.OBMol_SetSSSRPerceived(swigCPtr, this); } public void SetRingAtomsAndBondsPerceived() { openbabelJNI.OBMol_SetRingAtomsAndBondsPerceived(swigCPtr, this); } public void SetAtomTypesPerceived() { openbabelJNI.OBMol_SetAtomTypesPerceived(swigCPtr, this); } public void SetChainsPerceived() { openbabelJNI.OBMol_SetChainsPerceived(swigCPtr, this); } public void SetChiralityPerceived() { openbabelJNI.OBMol_SetChiralityPerceived(swigCPtr, this); } public void SetPartialChargesPerceived() { openbabelJNI.OBMol_SetPartialChargesPerceived(swigCPtr, this); } public void SetHybridizationPerceived() { openbabelJNI.OBMol_SetHybridizationPerceived(swigCPtr, this); } public void SetImplicitValencePerceived() { openbabelJNI.OBMol_SetImplicitValencePerceived(swigCPtr, this); } public void SetKekulePerceived() { openbabelJNI.OBMol_SetKekulePerceived(swigCPtr, this); } public void SetClosureBondsPerceived() { openbabelJNI.OBMol_SetClosureBondsPerceived(swigCPtr, this); } public void SetHydrogensAdded() { openbabelJNI.OBMol_SetHydrogensAdded(swigCPtr, this); } public void SetCorrectedForPH() { openbabelJNI.OBMol_SetCorrectedForPH(swigCPtr, this); } public void SetAromaticCorrected() { openbabelJNI.OBMol_SetAromaticCorrected(swigCPtr, this); } public void SetSpinMultiplicityAssigned() { openbabelJNI.OBMol_SetSpinMultiplicityAssigned(swigCPtr, this); } public void SetFlags(int flags) { openbabelJNI.OBMol_SetFlags(swigCPtr, this, flags); } public void UnsetAromaticPerceived() { openbabelJNI.OBMol_UnsetAromaticPerceived(swigCPtr, this); } public void UnsetPartialChargesPerceived() { openbabelJNI.OBMol_UnsetPartialChargesPerceived(swigCPtr, this); } public void UnsetImplicitValencePerceived() { openbabelJNI.OBMol_UnsetImplicitValencePerceived(swigCPtr, this); } public void UnsetHydrogensAdded() { openbabelJNI.OBMol_UnsetHydrogensAdded(swigCPtr, this); } public void UnsetFlag(int flag) { openbabelJNI.OBMol_UnsetFlag(swigCPtr, this, flag); } public OBBase DoTransformations(SWIGTYPE_p_std__mapTstd__string_std__string_t pOptions) { long cPtr = openbabelJNI.OBMol_DoTransformations(swigCPtr, this, SWIGTYPE_p_std__mapTstd__string_std__string_t.getCPtr(pOptions)); return (cPtr == 0) ? null : new OBBase(cPtr, false); } public static String ClassDescription() { return openbabelJNI.OBMol_ClassDescription(); } public boolean Clear() { return openbabelJNI.OBMol_Clear(swigCPtr, this); } public void RenumberAtoms(SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t arg0) { openbabelJNI.OBMol_RenumberAtoms(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t.getCPtr(arg0)); } public void ToInertialFrame(int conf, SWIGTYPE_p_double rmat) { openbabelJNI.OBMol_ToInertialFrame__SWIG_0(swigCPtr, this, conf, SWIGTYPE_p_double.getCPtr(rmat)); } public void ToInertialFrame() { openbabelJNI.OBMol_ToInertialFrame__SWIG_1(swigCPtr, this); } public void Translate(vector3 v) { openbabelJNI.OBMol_Translate__SWIG_0(swigCPtr, this, vector3.getCPtr(v), v); } public void Translate(vector3 v, int conf) { openbabelJNI.OBMol_Translate__SWIG_1(swigCPtr, this, vector3.getCPtr(v), v, conf); } public void Rotate(SWIGTYPE_p_a_3__double u) { openbabelJNI.OBMol_Rotate__SWIG_0(swigCPtr, this, SWIGTYPE_p_a_3__double.getCPtr(u)); } public void Rotate(SWIGTYPE_p_double m) { openbabelJNI.OBMol_Rotate__SWIG_1(swigCPtr, this, SWIGTYPE_p_double.getCPtr(m)); } public void Rotate(SWIGTYPE_p_double m, int nconf) { openbabelJNI.OBMol_Rotate__SWIG_2(swigCPtr, this, SWIGTYPE_p_double.getCPtr(m), nconf); } public void Center() { openbabelJNI.OBMol_Center__SWIG_0(swigCPtr, this); } public boolean Kekulize() { return openbabelJNI.OBMol_Kekulize(swigCPtr, this); } public boolean PerceiveKekuleBonds() { return openbabelJNI.OBMol_PerceiveKekuleBonds(swigCPtr, this); } public void NewPerceiveKekuleBonds() { openbabelJNI.OBMol_NewPerceiveKekuleBonds(swigCPtr, this); } public boolean DeleteHydrogens() { return openbabelJNI.OBMol_DeleteHydrogens__SWIG_0(swigCPtr, this); } public boolean DeleteHydrogens(OBAtom arg0) { return openbabelJNI.OBMol_DeleteHydrogens__SWIG_1(swigCPtr, this, OBAtom.getCPtr(arg0), arg0); } public boolean DeleteNonPolarHydrogens() { return openbabelJNI.OBMol_DeleteNonPolarHydrogens(swigCPtr, this); } public boolean DeleteHydrogen(OBAtom arg0) { return openbabelJNI.OBMol_DeleteHydrogen(swigCPtr, this, OBAtom.getCPtr(arg0), arg0); } public boolean AddHydrogens(boolean polaronly, boolean correctForPH) { return openbabelJNI.OBMol_AddHydrogens__SWIG_0(swigCPtr, this, polaronly, correctForPH); } public boolean AddHydrogens(boolean polaronly) { return openbabelJNI.OBMol_AddHydrogens__SWIG_1(swigCPtr, this, polaronly); } public boolean AddHydrogens() { return openbabelJNI.OBMol_AddHydrogens__SWIG_2(swigCPtr, this); } public boolean AddHydrogens(OBAtom arg0) { return openbabelJNI.OBMol_AddHydrogens__SWIG_3(swigCPtr, this, OBAtom.getCPtr(arg0), arg0); } public boolean AddPolarHydrogens() { return openbabelJNI.OBMol_AddPolarHydrogens(swigCPtr, this); } public boolean StripSalts() { return openbabelJNI.OBMol_StripSalts(swigCPtr, this); } public vectorMol Separate(int StartIndex) { return new vectorMol(openbabelJNI.OBMol_Separate__SWIG_0(swigCPtr, this, StartIndex), true); } public vectorMol Separate() { return new vectorMol(openbabelJNI.OBMol_Separate__SWIG_1(swigCPtr, this), true); } public boolean ConvertDativeBonds() { return openbabelJNI.OBMol_ConvertDativeBonds(swigCPtr, this); } public boolean CorrectForPH() { return openbabelJNI.OBMol_CorrectForPH(swigCPtr, this); } public boolean AssignSpinMultiplicity() { return openbabelJNI.OBMol_AssignSpinMultiplicity(swigCPtr, this); } public vector3 Center(int nconf) { return new vector3(openbabelJNI.OBMol_Center__SWIG_1(swigCPtr, this, nconf), true); } public void SetTorsion(OBAtom arg0, OBAtom arg1, OBAtom arg2, OBAtom arg3, double arg4) { openbabelJNI.OBMol_SetTorsion(swigCPtr, this, OBAtom.getCPtr(arg0), arg0, OBAtom.getCPtr(arg1), arg1, OBAtom.getCPtr(arg2), arg2, OBAtom.getCPtr(arg3), arg3, arg4); } public void FindSSSR() { openbabelJNI.OBMol_FindSSSR(swigCPtr, this); } public void FindRingAtomsAndBonds() { openbabelJNI.OBMol_FindRingAtomsAndBonds(swigCPtr, this); } public void FindChiralCenters() { openbabelJNI.OBMol_FindChiralCenters(swigCPtr, this); } public void FindChildren(vectorInt children, int bgnIdx, int endIdx) { openbabelJNI.OBMol_FindChildren__SWIG_0(swigCPtr, this, vectorInt.getCPtr(children), children, bgnIdx, endIdx); } public void FindChildren(SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t children, OBAtom bgn, OBAtom end) { openbabelJNI.OBMol_FindChildren__SWIG_1(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t.getCPtr(children), OBAtom.getCPtr(bgn), bgn, OBAtom.getCPtr(end), end); } public void FindLargestFragment(OBBitVec frag) { openbabelJNI.OBMol_FindLargestFragment(swigCPtr, this, OBBitVec.getCPtr(frag), frag); } public void ContigFragList(vvInt arg0) { openbabelJNI.OBMol_ContigFragList(swigCPtr, this, vvInt.getCPtr(arg0), arg0); } public void Align(OBAtom arg0, OBAtom arg1, vector3 arg2, vector3 arg3) { openbabelJNI.OBMol_Align(swigCPtr, this, OBAtom.getCPtr(arg0), arg0, OBAtom.getCPtr(arg1), arg1, vector3.getCPtr(arg2), arg2, vector3.getCPtr(arg3), arg3); } public void ConnectTheDots() { openbabelJNI.OBMol_ConnectTheDots(swigCPtr, this); } public void PerceiveBondOrders() { openbabelJNI.OBMol_PerceiveBondOrders(swigCPtr, this); } public void FindAngles() { openbabelJNI.OBMol_FindAngles(swigCPtr, this); } public void FindTorsions() { openbabelJNI.OBMol_FindTorsions(swigCPtr, this); } public boolean GetGTDVector(vectorInt arg0) { return openbabelJNI.OBMol_GetGTDVector(swigCPtr, this, vectorInt.getCPtr(arg0), arg0); } public void GetGIVector(vectorUnsignedInt arg0) { openbabelJNI.OBMol_GetGIVector(swigCPtr, this, vectorUnsignedInt.getCPtr(arg0), arg0); } public void GetGIDVector(vectorUnsignedInt arg0) { openbabelJNI.OBMol_GetGIDVector(swigCPtr, this, vectorUnsignedInt.getCPtr(arg0), arg0); } public boolean Has2D() { return openbabelJNI.OBMol_Has2D(swigCPtr, this); } public boolean Has3D() { return openbabelJNI.OBMol_Has3D(swigCPtr, this); } public boolean HasNonZeroCoords() { return openbabelJNI.OBMol_HasNonZeroCoords(swigCPtr, this); } public boolean HasAromaticPerceived() { return openbabelJNI.OBMol_HasAromaticPerceived(swigCPtr, this); } public boolean HasSSSRPerceived() { return openbabelJNI.OBMol_HasSSSRPerceived(swigCPtr, this); } public boolean HasRingAtomsAndBondsPerceived() { return openbabelJNI.OBMol_HasRingAtomsAndBondsPerceived(swigCPtr, this); } public boolean HasAtomTypesPerceived() { return openbabelJNI.OBMol_HasAtomTypesPerceived(swigCPtr, this); } public boolean HasChiralityPerceived() { return openbabelJNI.OBMol_HasChiralityPerceived(swigCPtr, this); } public boolean HasPartialChargesPerceived() { return openbabelJNI.OBMol_HasPartialChargesPerceived(swigCPtr, this); } public boolean HasHybridizationPerceived() { return openbabelJNI.OBMol_HasHybridizationPerceived(swigCPtr, this); } public boolean HasImplicitValencePerceived() { return openbabelJNI.OBMol_HasImplicitValencePerceived(swigCPtr, this); } public boolean HasKekulePerceived() { return openbabelJNI.OBMol_HasKekulePerceived(swigCPtr, this); } public boolean HasClosureBondsPerceived() { return openbabelJNI.OBMol_HasClosureBondsPerceived(swigCPtr, this); } public boolean HasChainsPerceived() { return openbabelJNI.OBMol_HasChainsPerceived(swigCPtr, this); } public boolean HasHydrogensAdded() { return openbabelJNI.OBMol_HasHydrogensAdded(swigCPtr, this); } public boolean HasAromaticCorrected() { return openbabelJNI.OBMol_HasAromaticCorrected(swigCPtr, this); } public boolean IsCorrectedForPH() { return openbabelJNI.OBMol_IsCorrectedForPH(swigCPtr, this); } public boolean HasSpinMultiplicityAssigned() { return openbabelJNI.OBMol_HasSpinMultiplicityAssigned(swigCPtr, this); } public boolean IsChiral() { return openbabelJNI.OBMol_IsChiral(swigCPtr, this); } public boolean Empty() { return openbabelJNI.OBMol_Empty(swigCPtr, this); } public int NumConformers() { return openbabelJNI.OBMol_NumConformers(swigCPtr, this); } public void SetConformers(SWIGTYPE_p_std__vectorTdouble_p_t v) { openbabelJNI.OBMol_SetConformers(swigCPtr, this, SWIGTYPE_p_std__vectorTdouble_p_t.getCPtr(v)); } public void AddConformer(SWIGTYPE_p_double f) { openbabelJNI.OBMol_AddConformer(swigCPtr, this, SWIGTYPE_p_double.getCPtr(f)); } public void SetConformer(int i) { openbabelJNI.OBMol_SetConformer(swigCPtr, this, i); } public void CopyConformer(SWIGTYPE_p_double c, int nconf) { openbabelJNI.OBMol_CopyConformer(swigCPtr, this, SWIGTYPE_p_double.getCPtr(c), nconf); } public void DeleteConformer(int nconf) { openbabelJNI.OBMol_DeleteConformer(swigCPtr, this, nconf); } public SWIGTYPE_p_double GetConformer(int i) { long cPtr = openbabelJNI.OBMol_GetConformer(swigCPtr, this, i); return (cPtr == 0) ? null : new SWIGTYPE_p_double(cPtr, false); } public SWIGTYPE_p_double BeginConformer(SWIGTYPE_p_std__vectorTdouble_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_BeginConformer(swigCPtr, this, SWIGTYPE_p_std__vectorTdouble_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new SWIGTYPE_p_double(cPtr, false); } public SWIGTYPE_p_double NextConformer(SWIGTYPE_p_std__vectorTdouble_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_NextConformer(swigCPtr, this, SWIGTYPE_p_std__vectorTdouble_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new SWIGTYPE_p_double(cPtr, false); } public SWIGTYPE_p_std__vectorTdouble_p_t GetConformers() { return new SWIGTYPE_p_std__vectorTdouble_p_t(openbabelJNI.OBMol_GetConformers(swigCPtr, this), false); } public SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator BeginAtoms() { return new SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator(openbabelJNI.OBMol_BeginAtoms(swigCPtr, this), true); } public SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator EndAtoms() { return new SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator(openbabelJNI.OBMol_EndAtoms(swigCPtr, this), true); } public SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator BeginBonds() { return new SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator(openbabelJNI.OBMol_BeginBonds(swigCPtr, this), true); } public SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator EndBonds() { return new SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator(openbabelJNI.OBMol_EndBonds(swigCPtr, this), true); } public SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator BeginResidues() { return new SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator(openbabelJNI.OBMol_BeginResidues(swigCPtr, this), true); } public SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator EndResidues() { return new SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator(openbabelJNI.OBMol_EndResidues(swigCPtr, this), true); } public OBAtom BeginAtom(SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_BeginAtom(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new OBAtom(cPtr, false); } public OBAtom NextAtom(SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_NextAtom(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBAtom_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new OBAtom(cPtr, false); } public OBBond BeginBond(SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_BeginBond(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new OBBond(cPtr, false); } public OBBond NextBond(SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_NextBond(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBBond_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new OBBond(cPtr, false); } public OBResidue BeginResidue(SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_BeginResidue(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new OBResidue(cPtr, false); } public OBResidue NextResidue(SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_NextResidue(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBResidue_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new OBResidue(cPtr, false); } public SWIGTYPE_p_OpenBabel__OBInternalCoord BeginInternalCoord(SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_BeginInternalCoord(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new SWIGTYPE_p_OpenBabel__OBInternalCoord(cPtr, false); } public SWIGTYPE_p_OpenBabel__OBInternalCoord NextInternalCoord(SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t__iterator i) { long cPtr = openbabelJNI.OBMol_NextInternalCoord(swigCPtr, this, SWIGTYPE_p_std__vectorTOpenBabel__OBInternalCoord_p_t__iterator.getCPtr(i)); return (cPtr == 0) ? null : new SWIGTYPE_p_OpenBabel__OBInternalCoord(cPtr, false); } }