--- trunk/src/brains/BlockSnapshotManager.cpp	2012/08/22 02:28:28	1782
+++ trunk/src/brains/BlockSnapshotManager.cpp	2014/01/24 14:17:42	1966
@@ -35,7 +35,7 @@
  *                                                                      
  * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
  * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
- * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
  * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
  * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
@@ -67,8 +67,13 @@ namespace OpenMD {
       // RealType avaliablePhysMem = physMem - rssMem;
     
       int bytesPerStuntDouble = DataStorage::getBytesPerStuntDouble(storageLayout);
-      int bytesPerFrame = (nRigidBodies_ + nAtoms_) * bytesPerStuntDouble;
+      int bytesPerCutoffGroup = DataStorage::getBytesPerStuntDouble(DataStorage::dslPosition);
 
+      int bytesPerFrameData = Snapshot::getFrameDataSize();
+      int bytesPerFrame = (nRigidBodies_ + nAtoms_) * bytesPerStuntDouble 
+	+ nCutoffGroups_ * bytesPerCutoffGroup 
+        + bytesPerFrameData;
+
       // total number of frames that can fit in memory
       //RealType frameCapacity = avaliablePhysMem / bytesPerFrame;
       RealType frameCapacity = (RealType) memSize_ / (RealType) bytesPerFrame;
@@ -76,6 +81,9 @@ namespace OpenMD {
       // number of frames in each block given the need to hold multiple blocks 
       // in memory at the same time:
       nSnapshotPerBlock_ = int(frameCapacity) / blockCapacity_;
+      if (nSnapshotPerBlock_ <= 0) {
+       std::cerr << "not enough memory to hold two configs!" << std::endl;
+      }
       reader_ = new DumpReader(info, filename);
       nframes_ = reader_->getNFrames();
       int nblocks = nframes_ / nSnapshotPerBlock_;
@@ -91,20 +99,33 @@ namespace OpenMD {
 
       snapshots_.insert(snapshots_.begin(), nframes_, static_cast<Snapshot*>(NULL));   
 
-      std::cout << "-----------------------------------------------------"<<std::endl;
+      std::cout << "-----------------------------------------------------"
+                << std::endl;
       std::cout << "BlockSnapshotManager memory report:" << std::endl;
       std::cout << "\n";
       // std::cout << "  Physical Memory available:\t" << (unsigned long)physMem <<  " bytes" <<std::endl;
       //std::cout << "     Resident Memory in use:\t" << (unsigned long)rssMem << " bytes" <<std::endl;
       //std::cout << "Memory available for OpenMD:\t" << (unsigned long)avaliablePhysMem << " bytes" <<std::endl;
-      std::cout << "Memory requested for OpenMD:\t" << (unsigned long)memSize_ << " bytes" <<std::endl;
-      std::cout << "      Bytes per StuntDouble:\t" << (unsigned long)bytesPerStuntDouble <<std::endl;
-      std::cout << "            Bytes per Frame:\t" << (unsigned long)bytesPerFrame <<std::endl;
-      std::cout << "             Frame Capacity:\t" << (unsigned long)frameCapacity <<std::endl;
-      std::cout << "       Frames in trajectory:\t" << (unsigned long)nframes_ <<std::endl;
-      std::cout << "        Snapshots per Block:\t" << (unsigned long)nSnapshotPerBlock_ <<std::endl;
-      std::cout << "     Total number of Blocks:\t" << (unsigned long)nblocks << std::endl;
-      std::cout << "-----------------------------------------------------"<<std::endl;
+      std::cout << "Memory requested for OpenMD:\t" 
+                << (unsigned long)memSize_ << " bytes" << std::endl;
+      std::cout << "        Bytes per FrameData:\t" 
+                << (unsigned long)bytesPerFrameData << std::endl;
+      std::cout << "      Bytes per StuntDouble:\t" 
+                << (unsigned long)bytesPerStuntDouble << std::endl;
+      std::cout << "     Bytes per Cutoff Group:\t" 
+                << (unsigned long)bytesPerCutoffGroup << std::endl;
+      std::cout << "            Bytes per Frame:\t" 
+                << (unsigned long)bytesPerFrame << std::endl;
+      std::cout << "             Frame Capacity:\t"
+                << (unsigned long)frameCapacity << std::endl;
+      std::cout << "       Frames in trajectory:\t" 
+                << (unsigned long)nframes_ << std::endl;
+      std::cout << "        Snapshots per Block:\t" 
+                << (unsigned long)nSnapshotPerBlock_ << std::endl;
+      std::cout << "     Total number of Blocks:\t" 
+                << (unsigned long)nblocks << std::endl;
+      std::cout << "-----------------------------------------------------"
+                << std::endl;
     
     }
 
@@ -175,6 +196,10 @@ namespace OpenMD {
 	//in case, unloadBlock called multiple times
 	activeRefCount_[i - activeBlocks_.begin()]  = 0;
       }
+
+      if (activeRefCount_[i-activeBlocks_.begin()] == 0) {
+        internalUnload(block);
+      }
         
       unloadSuccess = true;
     } else {
@@ -198,6 +223,7 @@ namespace OpenMD {
   }
 
   void BlockSnapshotManager::internalUnload(int block) {
+    std::cerr << "called internal unload for block "<< block << "\n";
     for (int i = blocks_[block].first; i < blocks_[block].second; ++i) {
       delete snapshots_[i];
       snapshots_[i] = NULL;
@@ -225,18 +251,14 @@ namespace OpenMD {
   }
 
   Snapshot* BlockSnapshotManager::loadFrame(int frame){
-    Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, getStorageLayout());
+    Snapshot* snapshot = new Snapshot(nAtoms_, nRigidBodies_, nCutoffGroups_, 
+                                      getStorageLayout());
     snapshot->setID(frame);
     snapshot->clearDerivedProperties();
     
-    /** @todo fixed me */
-    Snapshot* oldSnapshot = currentSnapshot_;
     currentSnapshot_ = snapshot;   
     reader_->readFrame(frame);
 
-    // What was this for?  It doesn't make sense!
-    //currentSnapshot_ = oldSnapshot;
-
     return snapshot;
   }