|
Gromacs
2018.8
|
All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
|
Gromacs
2018.8
|
#include <gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_types.h>
Nonbonded atom data - both inputs and outputs.
Public Attributes | |
| int | natoms |
| number of atoms | |
| int | natoms_local |
| number of local atoms | |
| int | nalloc |
| allocation size for the atom data (xq, f) | |
| cl_mem | xq |
| float4 buffer with atom coordinates + charges, size natoms | |
| cl_mem | f |
| float3 buffer with force output array, size natoms | |
| size_t | f_elem_size |
| Size in bytes for one element of f buffer. | |
| cl_mem | e_lj |
| LJ energy output, size 1. | |
| cl_mem | e_el |
| Electrostatics energy input, size 1. | |
| cl_mem | fshift |
| float3 buffer with shift forces | |
| size_t | fshift_elem_size |
| Size in bytes for one element of fshift buffer. | |
| int | ntypes |
| number of atom types | |
| cl_mem | atom_types |
| int buffer with atom type indices, size natoms | |
| cl_mem | lj_comb |
| float2 buffer with sqrt(c6),sqrt(c12), size natoms | |
| cl_mem | shift_vec |
| float3 buffer with shifts values | |
| size_t | shift_vec_elem_size |
| Size in bytes for one element of shift_vec buffer. | |
| cl_bool | bShiftVecUploaded |
| true if the shift vector has been uploaded | |
1.8.5