Merge branch 'master' of github.com:vincefn/objcryst into upstream-objcryst

* 'master' of github.com:vincefn/objcryst:
  Add access to the weight (g/mol) for ScatteringPowerAtom and Crystal

Author: vincefn

ObjCryst/ObjCryst/Crystal.cpp

@@ -381,7 +381,8 @@ void Crystal::Print(ostream &os)const
    for(int i=0;i<mScattCompList.GetNbComponent();i++)
       nbAtoms += genMult * mScattCompList(i).mOccupancy * mScattCompList(i).mDynPopCorr;
    os << " Total number of components (atoms) in one unit cell : " << nbAtoms<<endl
-      << " Chemical formula: "<< this->GetFormula() <<endl;
+      << " Chemical formula: "<< this->GetFormula() << endl
+      << " Weight: "<< this->GetWeight()<< " g/mol" << endl;
 
    VFN_DEBUG_MESSAGE("Crystal::Print():End",5)
 }
@@ -415,6 +416,23 @@ std::string Crystal::GetFormula() const
 }
 
 
+REAL Crystal::GetWeight() const
+{
+   this->GetScatteringComponentList();
+   if(mScattCompList.GetNbComponent() == 0) return 0;
+   REAL w;
+   for(unsigned int i=0; i<mScattCompList.GetNbComponent(); ++i)
+   {
+      const ScatteringComponent* psi = &mScattCompList(i);
+      if(psi->mpScattPow == 0) continue;
+      if(psi->mpScattPow->GetClassName().compare("ScatteringPowerAtom")!=0) continue;
+      const ScatteringPowerAtom *pat=dynamic_cast<const ScatteringPowerAtom*>(psi->mpScattPow);
+      w += pat->GetAtomicWeight() * psi->mOccupancy * psi->mDynPopCorr ;
+   }
+   return w;
+}
+
+
 CrystMatrix_REAL Crystal::GetMinDistanceTable(const REAL minDistance) const
 {
    VFN_DEBUG_MESSAGE("Crystal::MinDistanceTable()",5)

ObjCryst/ObjCryst/Crystal.h

@@ -192,6 +192,9 @@ class Crystal:public UnitCell
 
       /// Formula with atoms in alphabetic order
       std::string GetFormula() const;
+      /// Weight for the crystal formula, in atomic units (g/mol). This should be
+      /// multiplied by the spacegroup multiplity to get the unit cell weight.
+      REAL GetWeight() const;
 
       /** \brief Minimum interatomic distance between all scattering components (atoms) in
       * the crystal.

ObjCryst/ObjCryst/ScatteringPower.cpp

@@ -366,6 +366,7 @@ void ScatteringPowerAtom::Init(const string &name,const string &symbol,const REA
 
       cctbx::eltbx::tiny_pse::table tpse(mSymbol);
       mAtomicNumber=tpse.atomic_number();
+      mAtomicWeight=tpse.weight();
 
       cctbx::eltbx::icsd_radii::table ticsd(mSymbol);
       mRadius= ticsd.radius();
@@ -781,6 +782,7 @@ string ScatteringPowerAtom::GetElementName() const
 }
 
 int ScatteringPowerAtom::GetAtomicNumber() const {return mAtomicNumber;}
+REAL ScatteringPowerAtom::GetAtomicWeight() const {return mAtomicWeight;}
 REAL ScatteringPowerAtom::GetRadius() const {return mRadius;}
 REAL ScatteringPowerAtom::GetCovalentRadius() const {return mCovalentRadius;}
 unsigned int ScatteringPowerAtom::GetMaxCovBonds()const{ return mMaxCovBonds;}

ObjCryst/ObjCryst/ScatteringPower.h

@@ -381,8 +381,10 @@ class ScatteringPowerAtom:virtual public ScatteringPower
       *which uses data from the CRC Handbook of Chemistry & Physics, 63rd & 70th editions
       */
       string GetElementName() const;
-      ///Atomic number for this atom
+      /// Atomic number for this atom
       int GetAtomicNumber() const;
+      /// Atomic weight (g/mol) for this atom
+      REAL GetAtomicWeight() const;
       /// Atomic radius for this atom or ion, in Angstroems (ICSD table from cctbx)
       REAL GetRadius() const;
       /// Covalent Radius for this atom, in Angstroems (from cctbx)
@@ -412,6 +414,8 @@ class ScatteringPowerAtom:virtual public ScatteringPower
       string mSymbol;
       /// atomic number (Z) for the atom
       int mAtomicNumber;
+      /// atomic weight (g/mol) for the atom
+      REAL mAtomicWeight;
 
       /** Pointer to cctbx's gaussian describing the thomson x-ray
       * scattering factor.