Changes in src/boundary.cpp [8468cb:9473f6]

File:

• src/boundary.cpp (modified) (3 diffs)

src/boundary.cpp

@@ -789 +789 @@
  * \param configuration contains box dimensions
  * \param distance[NDIM] distance between filling molecules in each direction
+ * \param boundary length of boundary zone between molecule and filling mollecules
  * \param epsilon distance to surface which is not filled
  * \param RandAtomDisplacement maximum distance for random displacement per atom
@@ -795 +796 @@
  * \return *mol pointer to new molecule with filled atoms
  */
-molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double distance[NDIM], const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation)
+molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation)
 {
         Info FunctionInfo(__func__);
@@ -856 +857 @@
             FillIt = false;
           } else {
-            const bool FillResult = (!TesselStruct[i]->IsInnerPoint(CurrentPosition, LCList[i]));
-            FillIt = FillIt && FillResult;
-            if (FillResult) {
+            const double distance = (TesselStruct[i]->GetDistanceSquaredToSurface(CurrentPosition, LCList[i]));
+            FillIt = FillIt && (distance > boundary*boundary);
+            if (FillIt) {
               Log() << Verbose(1) << "INFO: Position at " << CurrentPosition << " is outer point." << endl;
             } else {
-              Log() << Verbose(1) << "INFO: Position at " << CurrentPosition << " is inner point." << endl;
+              Log() << Verbose(1) << "INFO: Position at " << CurrentPosition << " is inner point or within boundary." << endl;
+              break;
             }
             i++;