Changeset 15c75f8 for src/molecule.cpp

Timestamp:

Nov 5, 2014, 9:41:13 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Parents:

7b38d3

git-author:

Frederik Heber <heber@…> (11/05/14 20:49:45)

git-committer:

Frederik Heber <heber@…> (11/05/14 21:41:13)

Message:

molecule has a lastchangedatom member variable now.

• FIX: molecule::getBoundingSphere() did not check for no atoms.

File:

• src/molecule.cpp (modified) (5 diffs)

src/molecule.cpp ¶

@@ -146 +146 @@
   OBSERVE;
   if(atomIdPool.reserveId(newNr)){
+    _lastchangedatom = target;
     NOTIFY(AtomNrChanged);
     if (oldNr != -1)  // -1 is reserved and indicates no number
@@ -207 +208 @@
 {
   OBSERVE;
-  NOTIFY(AtomRemoved);
   const_iterator iter = loc;
   ++iter;
   atom * const _atom = const_cast<atom *>(*loc);
+  {
+    _lastchangedatom = _atom;
+    NOTIFY(AtomRemoved);
+  }
   atomIds.erase( _atom->getId() );
   {
@@ -226 +230 @@
 {
   OBSERVE;
-  NOTIFY(AtomRemoved);
+  {
+    _lastchangedatom = key;
+    NOTIFY(AtomRemoved);
+  }
   const_iterator iter = find(key);
   if (iter != end()){
@@ -247 +254 @@
   OBSERVE;
   NOTIFY(AtomInserted);
+  _lastchangedatom = key;
   std::pair<iterator,bool> res = atomIds.insert(key->getId());
   if (res.second) { // push atom if went well
@@ -974 +982 @@
     for(const_iterator iter = begin(); iter != end(); ++iter)
       center += (*iter)->getPosition();
-    center *= 1./(double)size();
+    if (begin() != end())
+      center *= 1./(double)size();
     for(const_iterator iter = begin(); iter != end(); ++iter) {
       const Vector &position = (*iter)->getPosition();