Changes in src/boundary.cpp [d6eb80:b998c3]

File:

• src/boundary.cpp (modified) (8 diffs)

src/boundary.cpp

@@ -19 +19 @@
 
 #include<gsl/gsl_poly.h>
-#include<time.h>
 
 // ========================================== F U N C T I O N S =================================
@@ -655 +654 @@
  * \param *out output stream for debugging
  * \param *mol molecule with atoms and bonds
- * \param *TesselStruct Tesselation with boundary triangles
+ * \param *&TesselStruct Tesselation with boundary triangles
  * \param *filename prefix of filename
  * \param *extraSuffix intermediate suffix
  */
-void StoreTrianglesinFile(const molecule * const mol, const Tesselation * const TesselStruct, const char *filename, const char *extraSuffix)
+void StoreTrianglesinFile(const molecule * const mol, const Tesselation *&TesselStruct, const char *filename, const char *extraSuffix)
 {
         Info FunctionInfo(__func__);
@@ -790 +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
  * \param RandMolDisplacement maximum distance for random displacement per filler molecule
@@ -797 +794 @@
  * \return *mol pointer to new molecule with filled atoms
  */
-molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation)
+molecule * FillBoxWithMolecule(MoleculeListClass *List, molecule *filler, config &configuration, double distance[NDIM], double RandomAtomDisplacement, double RandomMolDisplacement, bool DoRandomRotation)
 {
         Info FunctionInfo(__func__);
@@ -820 +817 @@
   for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++) {
     Log() << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl;
-    LCList[i] = new LinkedCell((*ListRunner), 10.); // get linked cell list
-    Log() << Verbose(1) << "Pre-creating tesselation for molecule " << *ListRunner << "." << endl;
-    TesselStruct[i] = NULL;
-    FindNonConvexBorder((*ListRunner), TesselStruct[i], (const LinkedCell *&)LCList[i], 5., NULL);
+    LCList[i] = new LinkedCell((*ListRunner), 5.); // get linked cell list
+    if (TesselStruct[i] == NULL) {
+      Log() << Verbose(1) << "Pre-creating tesselation for molecule " << *ListRunner << "." << endl;
+      FindNonConvexBorder((*ListRunner), TesselStruct[i], (const LinkedCell *&)LCList[i], 5., NULL);
+    }
     i++;
   }
@@ -837 +835 @@
   FillerDistance.Init(distance[0], distance[1], distance[2]);
   FillerDistance.InverseMatrixMultiplication(M);
-  for(int i=0;i<NDIM;i++)
+  Log() << Verbose(1) << "INFO: Grid steps are ";
+  for(int i=0;i<NDIM;i++) {
     N[i] = (int) ceil(1./FillerDistance.x[i]);
-  Log() << Verbose(1) << "INFO: Grid steps are " << N[0] << ", " << N[1] << ", " << N[2] << "." << endl;
-
-  // initialize seed of random number generator to current time
-  srand ( time(NULL) );
+    Log() << Verbose(1) << N[i];
+    if (i != NDIM-1)
+      Log() << Verbose(1)<< ", ";
+    else
+      Log() << Verbose(1) << "." << endl;
+  }
 
   // go over [0,1]^3 filler grid
@@ -858 +859 @@
           // get linked cell list
           if (TesselStruct[i] == NULL) {
-            eLog() << Verbose(0) << "TesselStruct of " << (*ListRunner) << " is NULL. Didn't we pre-create it?" << endl;
+            eLog() << Verbose(1) << "TesselStruct of " << (*ListRunner) << " is NULL. Didn't we pre-create it?" << endl;
             FillIt = false;
           } else {
-            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 or within boundary." << endl;
-              break;
-            }
+            FillIt = FillIt && (!TesselStruct[i]->IsInnerPoint(CurrentPosition, LCList[i]));
             i++;
           }
@@ -937 +931 @@
       }
   Free(&M);
-
-  // output to file
-  TesselStruct[0]->LastTriangle = NULL;
-  StoreTrianglesinFile(Filling, TesselStruct[0], "Tesselated", ".dat");
-
   for (size_t i=0;i<List->ListOfMolecules.size();i++) {
         delete(LCList[i]);