Add int_ptr() function to enable unique identification of objects through their address - useful in python where the wrapped object has a different address

Author: vincefn

ObjCryst/ObjCryst/Molecule.cpp

@@ -354,6 +354,8 @@ bool MolAtom::IsNonFlipAtom() const
    return mIsNonFlipAtom;
 }
 
+size_t MolAtom::int_ptr() const {return (size_t)this;}
+
 #ifdef __WX__CRYST__
 WXCrystObjBasic* MolAtom::WXCreate(wxWindow* parent)
 {
@@ -633,6 +635,9 @@ void MolBond::SetFreeTorsion(const bool isFreeTorsion)
    mIsFreeTorsion=isFreeTorsion;
    mpMol->GetBondListClock().Click();
 }
+
+size_t MolBond::int_ptr() const {return (size_t)this;}
+
 #ifdef __WX__CRYST__
 WXCrystObjBasic* MolBond::WXCreate(wxWindow* parent)
 {
@@ -940,6 +945,9 @@ void MolBondAngle::SetAtom3(MolAtom& at){mvpAtom[2]=&at;}
 std::size_t MolBondAngle::size() const {return mvpAtom.size();}
 vector<MolAtom*>::const_iterator MolBondAngle::begin() const {return mvpAtom.begin();}
 vector<MolAtom*>::const_iterator MolBondAngle::end() const  {return mvpAtom.end();}
+
+size_t MolBondAngle::int_ptr() const {return (size_t)this;}
+
 #ifdef __WX__CRYST__
 WXCrystObjBasic* MolBondAngle::WXCreate(wxWindow* parent)
 {
@@ -1300,6 +1308,9 @@ MolAtom& MolDihedralAngle::GetAtom4(){return *(mvpAtom[3]);}
 std::size_t MolDihedralAngle::size() const {return mvpAtom.size();}
 vector<MolAtom*>::const_iterator MolDihedralAngle::begin() const {return mvpAtom.begin();}
 vector<MolAtom*>::const_iterator MolDihedralAngle::end() const  {return mvpAtom.end();}
+
+size_t MolDihedralAngle::int_ptr() const {return (size_t)this;}
+
 #ifdef __WX__CRYST__
 WXCrystObjBasic* MolDihedralAngle::WXCreate(wxWindow* parent)
 {
@@ -1324,6 +1335,9 @@ string RigidGroup::GetName()const
    for(;at!=this->end();++at) name+=", "+(*at)->GetName();
    return name;
 }
+
+size_t RigidGroup::int_ptr() const {return (size_t)this;}
+
 //######################################################################
 //
 //      MolRing
@@ -1337,6 +1351,9 @@ const std::list<MolAtom*>& MolRing::GetAtomList()const
 
 std::list<MolAtom*>& MolRing::GetAtomList()
 {return mvpAtom;}
+
+size_t MolRing::int_ptr() const {return (size_t)this;}
+
 //######################################################################
 //
 //      Quaternion

ObjCryst/ObjCryst/Molecule.h

@@ -117,6 +117,8 @@ class MolAtom
       void SetNonFlipAtom(const bool nonflip);
       /// Can this atom be flipped (return=false) or should its absolute configuration be kept (return=true)
       bool IsNonFlipAtom() const;
+      /// Access to the integer address of this object, for unique identification from python
+      size_t int_ptr() const;
    private:
       /// Name for this atom
       string mName;
@@ -229,7 +231,8 @@ class MolBond:public Restraint
       void SetBondOrder(const REAL length);
       bool IsFreeTorsion()const;
       void SetFreeTorsion(const bool isInRing);
-   
+      /// Access to the integer address of this object, for unique identification from python
+      size_t int_ptr() const;
   private:
       pair<MolAtom*,MolAtom*> mAtomPair;
       REAL mLength0,mDelta,mSigma;
@@ -320,6 +323,8 @@ class MolBondAngle:public Restraint
       std::size_t size() const;
       vector<MolAtom*>::const_iterator begin() const;
       vector<MolAtom*>::const_iterator end() const;
+      /// Access to the integer address of this object, for unique identification from python
+      size_t int_ptr() const;
    private:
       /// The vector of the 3 atoms involved in the bond angle.
       vector<MolAtom*> mvpAtom;
@@ -415,6 +420,8 @@ class MolDihedralAngle:public Restraint
       std::size_t size() const;
       vector<MolAtom*>::const_iterator begin() const;
       vector<MolAtom*>::const_iterator end() const;
+      /// Access to the integer address of this object, for unique identification from python
+      size_t int_ptr() const;
    private:
       /// The vector of the 4 atoms involved in the bond angle.
       vector<MolAtom*> mvpAtom;
@@ -454,6 +461,8 @@ class MolRing
       MolRing();
       const std::list<MolAtom*>& GetAtomList()const;
       std::list<MolAtom*>& GetAtomList();
+      /// Access to the integer address of this object, for unique identification from python
+      size_t int_ptr() const;
    private:
       std::list<MolAtom*> mvpAtom;
 };
@@ -529,6 +538,8 @@ class RigidGroup:public std::set<MolAtom *>
       /// Temporary list of the atoms indices in the molecule, used during optimization
       /// This is created in Molecule::BeginOptimization()
       mutable std::set<unsigned int> mvIdx;
+      /// Access to the integer address of this object, for unique identification from python
+      size_t int_ptr() const;
 };
 
 /** Abstract base Stretch Mode for Molecule objects

ObjCryst/RefinableObj/RefinableObj.cpp

@@ -1981,6 +1981,7 @@ void RefinableObj::TagNewBestConfig()const
 }
 const RefinableObjClock& RefinableObj::GetClockMaster()const{return mClockMaster;}
 
+size_t RefinableObj::int_ptr() const {return (size_t)this;}
 
 void RefinableObj::UpdateDisplay()const
 {

ObjCryst/RefinableObj/RefinableObj.h

@@ -1238,6 +1238,8 @@ class RefinableObj
       virtual void TagNewBestConfig()const;
       /// This clocks records _any_ change in the object. See refinableObj::mClockMaster
       const RefinableObjClock& GetClockMaster()const;
+      /// Access to the integer address of this object, for unique identification from python
+      size_t int_ptr() const;
    protected:
       /// Find a refinable parameter with a given name
       long FindPar(const string &name) const;