Merge branch 'upstream-objcryst':

  Add UnitCell::ChangeSpaceGroup(), which updates lattice parameter symmetry constraints. Take into accound spacegroup clock in UnitCell::GetLatticePar and InitMatrices
  Throw an exception if alpha, beta or gamma are not within ]0;pi[ in UnitCell::Init()

Author: vincefn

src/ObjCryst/ObjCryst/CIF.cpp

@@ -1133,7 +1133,7 @@ Crystal* CreateCrystalFromCIF(CIF &cif,const bool verbose,const bool checkSymAsX
                // The origin extension may not make sense, so we need to watch for exception
                try
                {
-                  pCryst->GetSpaceGroup().ChangeSpaceGroup(hmorig+*posOrig);
+                  pCryst->ChangeSpaceGroup(hmorig+*posOrig);
                }
                catch(invalid_argument)
                {
@@ -1179,7 +1179,7 @@ Crystal* CreateCrystalFromCIF(CIF &cif,const bool verbose,const bool checkSymAsX
                }
             }
             if(verbose) cout<<endl<<"Finally using spacegroup name:"<<bestsymbol<<endl;
-            pCryst->GetSpaceGroup().ChangeSpaceGroup(bestsymbol);
+            pCryst->ChangeSpaceGroup(bestsymbol);
          }
          // Try to set name from CIF. If that fails, the computed formula will be used at the end
          if(pos->second.mName!="") pCryst->SetName(pos->second.mName);

src/ObjCryst/ObjCryst/PowderPattern.cpp

@@ -7100,7 +7100,7 @@ void SpaceGroupExplorer::RunAll(const bool fitprofile_all, const bool verbose, c
    if(keep_best)
    {
       if(verbose) cout<<"Restoring best spacegroup: "<<mvSPG.front().hm<<endl;
-      pCrystal->GetSpaceGroup().ChangeSpaceGroup(mvSPG.front().hm);
+      pCrystal->ChangeSpaceGroup(mvSPG.front().hm);
    }
    else
    {

src/ObjCryst/ObjCryst/UnitCell.cpp

@@ -93,7 +93,8 @@ CrystVector_REAL UnitCell::GetLatticePar() const
 {
    VFN_DEBUG_MESSAGE("UnitCell::GetLatticePar()",0)
 
-   if(mClockLatticeParUpdate>mClockLatticePar) return mCellDim;
+   if(  (mClockLatticeParUpdate>mClockLatticePar)
+      &&(mClockLatticeParUpdate>mSpaceGroup.GetClockSpaceGroup())) return mCellDim;
    else
    {
       //:NOTE: cannot use this->UpdateLatticePar() because it is not a const member function
@@ -164,7 +165,8 @@ REAL UnitCell::GetLatticePar(int whichPar)const
    if( (whichPar<0) || (whichPar>5))
       throw ObjCrystException("UnitCell::LatticePar(int) :trying to access parameter>5!");
 
-   if(mClockLatticeParUpdate>mClockLatticePar) return mCellDim(whichPar);
+   if(  (mClockLatticeParUpdate>mClockLatticePar)
+      &&(mClockLatticeParUpdate>mSpaceGroup.GetClockSpaceGroup())) return mCellDim(whichPar);
    else
    {
       const int num = mSpaceGroup.GetSpaceGroupNumber();
@@ -320,6 +322,14 @@ void UnitCell::Print(ostream &os)const
 const SpaceGroup & UnitCell::GetSpaceGroup() const {return mSpaceGroup;}
 SpaceGroup & UnitCell::GetSpaceGroup()  {return mSpaceGroup;}
 
+void UnitCell::ChangeSpaceGroup(const string &spgId)
+{
+  this->GetSpaceGroup().ChangeSpaceGroup(spgId);
+  this->InitRefParList();
+  this->UpdateLatticePar();
+}
+
+
 const RefinableObjClock& UnitCell::GetClockLatticePar()const {return mClockLatticePar;}
 const RefinableObjClock& UnitCell::GetClockMetricMatrix()const {return mClockMetricMatrix;}
 
@@ -344,6 +354,9 @@ void UnitCell::Init(const REAL a, const REAL b, const REAL c, const REAL alpha,
    //mSpaceGroup.Print();
    mSpaceGroup.ChangeSpaceGroup(SpaceGroupId);
    //mSpaceGroup.Print();
+   if((alpha<=0)||(alpha>=M_PI)) throw ObjCrystException("alpha must be within ]0;pi[");
+   if((beta<=0) ||(beta>=M_PI)) throw ObjCrystException("beta must be within ]0;pi[");
+   if((gamma<=0)||(gamma>=M_PI)) throw ObjCrystException("gamma must be within ]0;pi[");
    mCellDim(0)=a;
    mCellDim(1)=b;
    mCellDim(2)=c;
@@ -390,7 +403,8 @@ void UnitCell::InitMatrices() const
 {
    //:NOTE: The Matrices must remain upper triangular, since this is assumed for
    //optimization purposes in some procedures.
-   if(mClockMetricMatrix>mClockLatticePar) return;//no need to update
+   if(  (mClockMetricMatrix>mClockLatticePar)
+      &&(mClockMetricMatrix>mSpaceGroup.GetClockSpaceGroup())) return;//no need to update
    //this->UpdateLatticePar(); we should be able to do this...
 
    VFN_DEBUG_MESSAGE("UnitCell::InitMatrices() for crystal : "+this->GetName(),5)

src/ObjCryst/ObjCryst/UnitCell.h

@@ -161,6 +161,12 @@ class UnitCell:public RefinableObj
       const SpaceGroup & GetSpaceGroup()const;
       /// Access to the SpaceGroup object.
       SpaceGroup & GetSpaceGroup();
+      /** Change the spacegroup. This function should be called
+      * rather than using GetSpaceGroup().ChangeSpaceGroup(),
+      * as the latter does not allow to update the refinable
+      * parameters constraints of the lattive parameters.
+      */
+      void ChangeSpaceGroup(const string &spgId);
 
       // :TODO: ?
       //virtual void XMLOutput(ostream &os,int indent=0)const;