Minor tweaks to make parts of fillUnitCell optional

Signed-off-by: Geoff Hutchison <[email protected]>

avogadro/core/spacegroups.cpp

@@ -259,7 +259,7 @@ Array<Vector3> SpaceGroups::getTransforms(unsigned short hallNumber,
 }
 
 void SpaceGroups::fillUnitCell(Molecule& mol, unsigned short hallNumber,
-                               double cartTol)
+                               double cartTol, bool wrapToCell, bool allCopies)
 {
   if (!mol.unitCell())
     return;
@@ -303,13 +303,17 @@ void SpaceGroups::fillUnitCell(Molecule& mol, unsigned short hallNumber,
       newAtom.setPosition3d(newCandidate);
     }
   }
-  // @todo make this optional
-  CrystalTools::wrapAtomsToUnitCell(mol);
+
+  if (wrapToCell)
+    CrystalTools::wrapAtomsToUnitCell(mol);
 
   // Now we need to generate any copies on the unit boundary
   // We need to loop through all the atoms again
   // if a fractional coordinate contains 0.0, we need to generate a copy
   // of the atom at 1.0
+  if (!allCopies)
+    return;
+
   atomicNumbers = mol.atomicNumbers();
   positions = mol.atomPositions3d();
   numAtoms = mol.atomCount();

avogadro/core/spacegroups.h

@@ -42,7 +42,8 @@ class AVOGADROCORE_EXPORT SpaceGroups
   ~SpaceGroups();
 
   /**
-   * @return The hall number of the matching space group string or 0 if not found
+   * @return The hall number of the matching space group string or 0 if not
+   * found
    */
   static unsigned short hallNumber(const std::string& spaceGroup);
 
@@ -65,8 +66,8 @@ class AVOGADROCORE_EXPORT SpaceGroups
   static const char* schoenflies(unsigned short hallNumber);
 
   /**
-   * @return the Hall symbol for a given hall number. '=' is used instead of '"'.
-   * If an invalid hall number is given, an empty string will be returned.
+   * @return the Hall symbol for a given hall number. '=' is used instead of
+   * '"'. If an invalid hall number is given, an empty string will be returned.
    */
   static const char* hallSymbol(unsigned short hallNumber);
 
@@ -118,7 +119,8 @@ class AVOGADROCORE_EXPORT SpaceGroups
    * distance, the new atom will not be placed there.
    */
   static void fillUnitCell(Molecule& mol, unsigned short hallNumber,
-                           double cartTol = 1e-5);
+                           double cartTol = 1e-5, bool wrapToCell = true,
+                           bool allCopies = true);
 
   /**
    * Reduce a cell to its asymmetric unit.
@@ -137,7 +139,7 @@ class AVOGADROCORE_EXPORT SpaceGroups
   static const char* transformsString(unsigned short hallNumber);
 };
 
-} // end Core namespace
-} // end Avogadro namespace
+} // namespace Core
+} // namespace Avogadro
 
 #endif // AVOGADRO_CORE_SPACE_GROUPS_H