Updated PARCS applications and IMMS_CCS score function (#609)
This application builds on the existing PARCS (parcs_ccs_calc.cc)
application and the IMMS_CCS energy term originally developed by
smturzo.
I extended PARCS to support multimeric protein complexes, enabling
simulation of PARCS CCS data for input structures containing multiple
chains. In addition, the existing IMMS_CCS energy term, which was
previously limited to monomers, was generalized for complexes through
the introduction of a new IMMS_ComplexCCS_Energy term. I also
implemented a new CCS_IMMS_with_CryoEMEnergy score term that integrates
experimental CCS data with cryo-EM information.
Method: For PARCS multimer support, I introduced a boolean flag
(-multimer) to the existing PARCS application. When enabled, the
algorithm predicts CCS values for multimeric assemblies by
reparameterizing the original CCS calculation.
For the IMMS-based energy terms, I developed on the existing
CCS_IMMSEnergy implementation
(source/src/core/energy_methods/CCS_IMMSEnergy.cc/.hh) by adding new
energy classes:
* CCS_IMMSComplexEnergy, which enables CCS-based scoring for protein complexes
* CCS_IMMS_with_CryoEMEnergy, which incorporates cryo-EM restraints alongside experimental CCS data
Integration test: I did integration just like how it was done for
monomers with additional flag. for multimer The test passed.