Merge branch 'upstream-objcryst'

* upstream-objcryst:
  Better GetFormula for Crystal and Molecule

Author: vincefn

src/ObjCryst/ObjCryst/Crystal.cpp

@@ -409,7 +409,11 @@ std::string Crystal::GetFormula() const
    {
       if(pos!=velts.begin()) s<<" ";
       float nb=pos->second;
-      if(abs(round(nb)-nb)<0.005) s<<pos->first<<int(round(nb));
+      if(abs(round(nb)-nb)<0.005)
+      {
+         if(int(round(nb))==1) s<<pos->first;
+         else s<<pos->first<<int(round(nb));
+      }
       else s<<pos->first<<nb;
    }
    return s.str();

src/ObjCryst/ObjCryst/Molecule.cpp

@@ -2207,8 +2207,12 @@ std::string Molecule::GetFormula() const
    {
       if(pos!=velts.begin()) s<<" ";
       float nb=pos->second;
-      if((abs(nb)-nb)<0.01) s<<pos->first<<int(round(nb));
-      else s<<pos->first<<nb;
+      if(abs(round(nb)-nb)<0.005)
+      {
+         if(int(round(nb))==1) s<<pos->first;
+         else s<<pos->first<<int(round(nb));
+      }
+     else s<<pos->first<<nb;
    }
    return s.str();
 }