Changes in src/Actions/TesselationAction/ConvexEnvelopeAction.cpp [112b09:f6bd32]

File:

• src/Actions/TesselationAction/ConvexEnvelopeAction.cpp (modified) (4 diffs)

src/Actions/TesselationAction/ConvexEnvelopeAction.cpp

@@ -5 +5 @@
  *      Author: heber
  */
-
-#include "Helpers/MemDebug.hpp"
 
 #include "Actions/TesselationAction/ConvexEnvelopeAction.hpp"
@@ -21 +19 @@
 #include "atom.hpp"
 #include "boundary.hpp"
+#include "config.hpp"
 #include "linkedcell.hpp"
 #include "log.hpp"
@@ -56 +55 @@
   molecule * mol = NULL;
   bool Success = false;
+  config *configuration = World::getInstance().getConfig();
 
   dialog->queryMolecule(NAME, &mol, MapOfActions::getInstance().getDescription(NAME));
-  dialog->queryString("output", &filenameConvex, MapOfActions::getInstance().getDescription("output"));
-  dialog->queryString("output", &filenameNonConvex, MapOfActions::getInstance().getDescription("output"));
+  dialog->queryString("convex-file", &filenameConvex, MapOfActions::getInstance().getDescription("convex-file"));
+  dialog->queryString("nonconvex-file", &filenameNonConvex, MapOfActions::getInstance().getDescription("nonconvex-file"));
 
   if(dialog->display()) {
@@ -72 +72 @@
     FindNonConvexBorder(mol, TesselStruct, LCList, 50., filenameNonConvex.c_str());
     //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]);
-    ConvexizeNonconvexEnvelope(TesselStruct, mol, filenameConvex.c_str());
+    const double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, filenameConvex.c_str());
+    const double clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration);
+    DoLog(0) && (Log() << Verbose(0) << "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl);
     delete(TesselStruct);
     delete(LCList);