So far development in IMP proper has mostly focused on expanding the
capabilities and flexibility of IMP. The result is a set of
functionalities which can be (and has to be) combined to get what you
want done. At this point we should be starting to have a good idea
what common usage patterns are and think about adding higher level
functions which make implementing the usage patterns easier. These
higher level functions should help narrow the gap between experimental
data and IMP.
Currently implemented examples of such things include:
- copying a molecular hierarchy
- setting up a rigid body defined by a set of particles
- setting up a particle as a centroid or cover of a set of particles
Future examples might include:
- creating a molecular hierarchy for a representation of a protein
with a given number of particles based on the number of amino acids in
the protein
- creating a rigid representation of a protein with a given number of
spheres from a molecular hierarchy loaded from the pdb
- building a hierarchical representation of a protein from a molecular
hierarchy loaded from the pdb
- setting up efficient volume exclusion restraints for an arbitrary
collection of particles, rigid bodies and hierarchies.