Changeset 850e50 for molecuilder/src/boundary.cpp

Timestamp:

Feb 21, 2010, 1:34:41 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

b1d8ab5

Parents:

1074cb

Message:

Filling has a MaxDistance, somes changes to the Correlation Analysis.

Correlation:

• OutputCorrelation() have setprecision(8), as irregularities appeared in the output files with regard to the number of digits.
• ParseCommandLineOptions() for case 'C' now needs BinStart and BinEnd. However, may be set to 0,0 (search for yourself), or (0,-1) (start at 0, but search end for yourself).
• BUGFIX: argument index of element parameter was wrong from the change [E/P/S].

Filling:

• PrepareClustersinWater() has new parameter MaxDistance, which is similar to Boundary only for the maximum thickness of water layer.
• ParseCommandLineOptions() has new option -FF, if MaxDistance is set to -1, it is ignored.

File:

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

molecuilder/src/boundary.cpp

@@ -789 +789 @@
  * \param *filler molecule which the box is to be filled with
  * \param configuration contains box dimensions
+ * \param MaxDistance fills in molecules only up to this distance (set to -1 if whole of the domain)
  * \param distance[NDIM] distance between filling molecules in each direction
  * \param boundary length of boundary zone between molecule and filling mollecules
@@ -797 +798 @@
  * \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, const double MaxDistance, const double distance[NDIM], const double boundary, const double RandomAtomDisplacement, const double RandomMolDisplacement, const bool DoRandomRotation)
 {
         Info FunctionInfo(__func__);
@@ -862 +863 @@
           } else {
             const double distance = (TesselStruct[i]->GetDistanceSquaredToSurface(CurrentPosition, LCList[i]));
-            FillIt = FillIt && (distance > boundary*boundary);
+            FillIt = FillIt && (distance > boundary*boundary) && ((MaxDistance < 0) || (MaxDistance*MaxDistance > distance));
             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;
+              Log() << Verbose(1) << "INFO: Position at " << CurrentPosition << " is inner point, within boundary or outside of MaxDistance." << endl;
               break;
             }