Refactoring of the nonbonded free energy kernel to enable easier...
Refactoring of the nonbonded free energy kernel to enable easier implementation of new soft-core potentials.
To this end, the soft-core potential is now represented by a SoftcoreCalculator
class implementing a potential-specific version of the old nb_free_energy_kernel
. The new NBFreeEnergyKernel
consists of a structure used to initiate the kernel-specific variables and 11 sub-functions. Of these, seven are independent of the type of soft-core potential used and gathered in a shared base class to be used by all kinds of SoftcoreCalculator
. Moreover, the dispatchKernel
functions are now templated on SoftcoreCalculator
.