Changeset afc28a

Timestamp:

Oct 10, 2016, 11:20:06 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_ChargeSampling_PBC

Children:

b51223

Parents:

4d08b7

Message:

SamplingGrid now also has flag to state boundary conditions.

• flag is serialized and we introduced a version (now 1) to SamplingGrid.

Location:

src/Fragmentation/Summation/SetValues

Files:

• SamplingGrid.cpp (modified) (6 diffs)
• SamplingGrid.hpp (modified) (3 diffs)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -61 +61 @@
 
 SamplingGrid::SamplingGrid() :
-    SamplingGridProperties()
+    SamplingGridProperties(),
+    PeriodicBoundaryConditons(false)
 {
   setWindowSize(zeroOffset, zeroOffset);
@@ -71 +72 @@
     const double _end[NDIM],
     const int _level) :
-  SamplingGridProperties(_begin, _end, _level)
+  SamplingGridProperties(_begin, _end, _level),
+  PeriodicBoundaryConditons(false)
 {
   setWindowSize(zeroOffset, zeroOffset);
@@ -83 +85 @@
     const sampledvalues_t &_sampled_grid) :
   SamplingGridProperties(_begin, _end, _level),
-  sampled_grid(_sampled_grid)
+  sampled_grid(_sampled_grid),
+  PeriodicBoundaryConditons(false)
 {
   setWindowSize(_begin, _end);
@@ -92 +95 @@
 SamplingGrid::SamplingGrid(const SamplingGrid &_grid) :
   SamplingGridProperties(_grid),
-  sampled_grid(_grid.sampled_grid)
+  sampled_grid(_grid.sampled_grid),
+  PeriodicBoundaryConditons(false)
 {
   setWindowSize(_grid.begin_window, _grid.end_window);
@@ -100 +104 @@
 
 SamplingGrid::SamplingGrid(const SamplingGridProperties &_props) :
-  SamplingGridProperties(_props)
+  SamplingGridProperties(_props),
+  PeriodicBoundaryConditons(false)
 {
   setWindowSize(zeroOffset, zeroOffset);
@@ -111 +116 @@
     const sampledvalues_t &_sampled_grid) :
   SamplingGridProperties(_props),
-  sampled_grid(_sampled_grid)
+  sampled_grid(_sampled_grid),
+  PeriodicBoundaryConditons(false)
 {
   setWindowSize(_props.begin, _props.end);

src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

@@ -420 +420 @@
   double end_window[NDIM];
 
+  //!> open (false) or periodic (true) boundary conditions. This information is only required during sampling
+  bool PeriodicBoundaryConditons;
+
 private:
   friend class MPQCData;
@@ -434 +437 @@
       ar & end_window[i];
     }
+    if (version > 0)
+      ar & PeriodicBoundaryConditons;
   }
 
@@ -454 +459 @@
 BOOST_CLASS_EXPORT_KEY(SamplingGrid)
 
+// version for serialized information associated to SamplingGrid
+BOOST_CLASS_VERSION(SamplingGrid, 1)
+
 // define inline functions
 #include "SamplingGrid_inline.hpp"