Merge pull request #2629 from ghutchis/dont-wrap-cif-coordinates

By default do not wrap atomic coordinates to the unit cell

src/formats/cifformat.cpp

@@ -83,6 +83,7 @@ namespace OpenBabel
         "  B  Use bonds listed in CIF file from _geom_bond_etc records (overrides option b)\n\n"
 
         "Write Options e.g. -xg:\n"
+        "  w  Wrap atomic coordinates to unit cell (default = off)\n"
         "  g  Write bonds using _geom_bond_etc fields \n\n";
     }
 
@@ -1565,6 +1566,9 @@ namespace OpenBabel
       return false;
     ostream &ofs = *pConv->GetOutStream();
 
+    // default is false - leave coordinates as they are
+    bool wrapFractional = pConv->IsOption("w", OBConversion::OUTOPTIONS);
+
     char buffer[BUFF_SIZE];
 
     ofs <<"# CIF file generated by openbabel "<<BABEL_VERSION<<", see https://openbabel.org"<<endl;
@@ -1621,7 +1625,8 @@ namespace OpenBabel
          vector3 v = atom->GetVector();
          if (pUC != nullptr) {
            v = pUC->CartesianToFractional(v);
-           v = pUC->WrapFractionalCoordinate(v);
+           if (wrapFractional)
+            v = pUC->WrapFractionalCoordinate(v);
          }
          X = v.x();
          Y = v.y();