CCS_IMMSEnergy.hh File Reference

Forward model based off of CCS data from Ion Mobility Mass Spec Data. More...

#include <core/energy_methods/CCS_IMMSEnergy.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/ScoreType.hh>
#include <core/energy_methods/CCS_IMMSEnergyCreator.hh>
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.hh>

Classes
class	core::energy_methods::CCS_IMMSEnergy

Namespaces
	core
	A class for reading in the atom type properties.
	core::energy_methods

Functions
core::Real	core::energy_methods::parcs_ccs (core::pose::Pose &mypose, core::Size const nrot, core::Real const prad)

Detailed Description

Forward model based off of CCS data from Ion Mobility Mass Spec Data.

energy term use for scoring predicted CCS_IMMSEnergy

Author

SM Bargeen Alam Turzo turzo.nosp@m..1@o.nosp@m.su.ed.nosp@m.u

this energy method does not return derivatives, and is not compatible with the minimizer

core::Real parcs_ccs (.., .., ..) needs to be non-member function because CCS_IMMSEnergy() requires Experimental CCS, but ParcsCCS calculation does not. So defining it outside the CCS_IMMSEnergy

Author

SM Baargeen Alam Turzo turzo.nosp@m..1@o.nosp@m.su.ed.nosp@m.u