#include "gromacs/gpu_utils/hostallocator.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/locality.h"
-#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/bitmask.h"
#include "gromacs/utility/real.h"
//! The format of f, enum
int FFormat;
//! Do we need to update shift_vec every step?
- gmx_bool bDynamicBox;
+ bool bDynamicBox;
//! Shift vectors, copied from t_forcerec
gmx::HostVector<gmx::RVec> shift_vec;
//! stride for a coordinate in x (usually 3 or 4)
//! Reduction related data
//! \{
//! Use the flags or operate on all atoms
- gmx_bool bUseBufferFlags;
+ bool bUseBufferFlags;
//! Flags for buffer zeroing+reduc.
std::vector<gmx_bitmask_t> buffer_flags;
//! \}
enbnxninitcombruleNONE
};
-/*! \brief Initialize the non-bonded atom data structure.
- *
- * The enum for nbatXFormat is in the file defining nbnxn_atomdata_t.
- * Copy the ntypes*ntypes*2 sized nbfp non-bonded parameter list
- * to the atom data structure.
- * enbnxninitcombrule sets what combination rule data gets stored in nbat.
- */
-void nbnxn_atomdata_init(const gmx::MDLogger& mdlog,
- nbnxn_atomdata_t* nbat,
- Nbnxm::KernelType kernelType,
- int enbnxninitcombrule,
- int ntype,
- gmx::ArrayRef<const real> nbfp,
- int n_energygroups,
- int nout);
-
//! Sets the atomdata after pair search
void nbnxn_atomdata_set(nbnxn_atomdata_t* nbat,
const Nbnxm::GridSet& gridSet,
gmx::ArrayRef<const int> atomInfo);
//! Copy the shift vectors to nbat
-void nbnxn_atomdata_copy_shiftvec(gmx_bool dynamic_box,
- gmx::ArrayRef<gmx::RVec> shift_vec,
- nbnxn_atomdata_t* nbat);
+void nbnxn_atomdata_copy_shiftvec(bool dynamic_box, gmx::ArrayRef<gmx::RVec> shift_vec, nbnxn_atomdata_t* nbat);
/*! \brief Transform coordinates to xbat layout
*