Molecules to CrgUnits

[GoogleCodeExporter]

In ecoulomb.cc we have a loop over the Molecules

MoleculeContainer::iterator imol;
    for (imol = atop->Molecules().begin(); imol != atop->Molecules().end(); imol++)

because the atomistic beads can only be accessed by

Bead *bi = mol->getBead(i);

The Center of mass etc is taken from the corresponding CrgUnit
mol->getUserData<CrgUnit > ()->GetCom()

This works only if the Molecule is the CrgUnit.

->Change the loop to work only with CrgUnits (aka conjugated segments)

Similar for eoutersphere.cc

Original issue reported on code.google.com by falk....@googlemail.com on 2 Dec 2011 at 11:41

[GoogleCodeExporter]

Fixed in the new release

Original comment by andrienko@googlemail.com on 29 Mar 2012 at 8:28

• Changed state: Fixed