Todo List

Class CGForceMatching

force matching needs a big cleanup!

Namespace votca

do option functions!!!

Class votca::csg::Bead

change resnr to pointer

make sure bead belongs to topology

Member votca::csg::CGEngine::CreateCGTopology (const Topology &in, Topology &out)

melts with different molecules

Class votca::csg::CGMoleculeDef

clean up this class, do the bonded interactions right!!!!

check for consistency of xml file, seperate xml parser and class!!

Class votca::csg::Interaction

double names/groups right, add molecules!!

Member votca::csg::Map_Ellipsoid::Apply (const BoundaryCondition &) final

implement this function

fix me, right calculation should be F_i = m_cg / sum(w_i) * sum(w_i/m_i*F_i)

Class votca::csg::Molecule

sort atoms in molecule

Member votca::csg::PairList< element_type, pair_type >::AddPair (pair_type *p)

be careful, same pair object is used, some values might change (e.g. sign of distance vector)

check if unique

Member votca::csg::Topology::CreateMoleculesByRange (std::string name, Index first, Index nbeads, Index nmolecules)

implement checking, only used in xml topology reader

Member votca::csg::TripleList< element_type, triple_type >::AddTriple (triple_type *t)

check if unique

Class votca::csg::XMLTopologyReader

this is a sloppy implementation using expat, is just reads attributes

should be extended to also read beads, ...