Changeset 899029f for molecuilder

Timestamp:

Apr 2, 2009, 4:42:53 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

378e87, 8b05c6, d2639f

Parents:

3021d93

Message:

Framework for embedding one molecule into another, now the embedding center finding is "only" missing

Location:

molecuilder/src

Files:

• boundary.cpp (modified) (1 diff)
• moleculelist.cpp (modified) (1 diff)
• molecules.hpp (modified) (1 diff)

molecuilder/src/boundary.cpp

@@ -2798 +2798 @@
 };
 
+/** Finds a hole of sufficient size in \a this molecule to embed \a *srcmol into it.
+ * \param *out output stream for debugging
+ * \param *srcmol molecule to embed into
+ * \return *Vector new center of \a *srcmol for embedding relative to \a this
+ */
+Vector* molecule::FindEmbeddingHole(ofstream *out, molecule *srcmol)
+{
+  Vector *Center = new Vector;
+  Center->Zero();
+  // calculate volume/shape of \a *srcmol
+
+  // find embedding holes
+
+  // if more than one, let user choose
+
+  // return embedding center
+  return Center;
+};
+

molecuilder/src/moleculelist.cpp

@@ -298 +298 @@
 
   // calculate center for merge
-  //srcmol->Center.Zero();
+  srcmol->Center.CopyVector(mol->FindEmbeddingHole((ofstream *)&cout, srcmol));
+  srcmol->Center.Zero();
 
   // perform simple merge

molecuilder/src/molecules.hpp

@@ -266 +266 @@
         void PrincipalAxisSystem(ofstream *out, bool DoRotate);
         double VolumeOfConvexEnvelope(ofstream *out, bool IsAngstroem);
+        Vector* FindEmbeddingHole(ofstream *out, molecule *srcmol);
+
         bool VerletForceIntegration(char *file, double delta_t, bool IsAngstroem);