Gromacs  2024.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions
anonymous_namespace{freeenergydispatch.cpp} Namespace Reference

Functions

void setReductionMaskFromFepPairlist (const t_nblist &gmx_restrict nlist, gmx::ThreadForceBuffer< gmx::RVec > *threadForceBuffer)
 Flags all atoms present in pairlist nlist in the mask in threadForceBuffer.
 
bool haveSoftCore (const interaction_const_t::SoftCoreParameters &scParams)
 Returns whether soft-core interactions are used.
 
void dispatchFreeEnergyKernel (gmx::ArrayRef< const std::unique_ptr< t_nblist >> nbl_fep, const gmx::ArrayRefWithPadding< const gmx::RVec > &coords, bool useSimd, int ntype, const interaction_const_t &ic, gmx::ArrayRef< const gmx::RVec > shiftvec, gmx::ArrayRef< const real > nbfp, gmx::ArrayRef< const real > nbfp_grid, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, gmx::ArrayRef< const int > typeA, gmx::ArrayRef< const int > typeB, gmx::ArrayRef< const real > lambda, const bool clearForcesAndEnergies, gmx::ThreadedForceBuffer< gmx::RVec > *threadedForceBuffer, gmx::ThreadedForceBuffer< gmx::RVec > *threadedForeignEnergyBuffer, gmx_grppairener_t *foreignGroupPairEnergies, gmx_enerdata_t *enerd, const gmx::StepWorkload &stepWork, t_nrnb *nrnb)