* The API function for the transformation of the coordinates from one layout to another.
*
* \param[in] locality Whether coordinates for local or non-local atoms should be
- * transformed. \param[in] coordinates Coordinates in plain rvec format to be transformed.
+ * transformed.
+ * \param[in] coordinates Coordinates in plain rvec format to be transformed.
*/
void convertCoordinates(gmx::AtomLocality locality, gmx::ArrayRef<const gmx::RVec> coordinates);
//! Executes the non-bonded free-energy kernels, local + non-local, always runs on the CPU
void dispatchFreeEnergyKernels(const gmx::ArrayRefWithPadding<const gmx::RVec>& coords,
- gmx::ForceWithShiftForces* forceWithShiftForces,
- bool useSimd,
- int ntype,
- real rlist,
- 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,
- t_lambda* fepvals,
- gmx::ArrayRef<const real> lambda,
- gmx_enerdata_t* enerd,
- const gmx::StepWorkload& stepWork,
- t_nrnb* nrnb);
+ gmx::ForceWithShiftForces* forceWithShiftForces,
+ bool useSimd,
+ int ntype,
+ real rlist,
+ 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,
+ t_lambda* fepvals,
+ gmx::ArrayRef<const real> lambda,
+ gmx_enerdata_t* enerd,
+ const gmx::StepWorkload& stepWork,
+ t_nrnb* nrnb);
/*! \brief Add the forces stored in nbat to f, zeros the forces in nbat
* \param [in] locality Local or non-local