Gromacs
2019-beta2
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Data for LINCS algorithm.
Public Attributes | |
int | ncg = 0 |
The global number of constraints. | |
int | ncg_flex = 0 |
The global number of flexible constraints. | |
int | ncg_triangle = 0 |
The global number of constraints in triangles. | |
int | nIter = 0 |
The number of iterations. | |
int | nOrder = 0 |
The order of the matrix expansion. | |
int | max_connect = 0 |
The maximum number of constraints connected to a single atom. | |
int | nc_real = 0 |
The number of real constraints. | |
int | nc = 0 |
The number of constraints including padding for SIMD. | |
int | nc_alloc = 0 |
The number we allocated memory for. | |
int | ncc = 0 |
The number of constraint connections. | |
int | ncc_alloc = 0 |
The number we allocated memory for. | |
real | matlam = 0 |
The FE lambda value used for filling blc and blmf. | |
int * | con_index = nullptr |
mapping from topology to LINCS constraints. | |
real * | bllen0 = nullptr |
The reference distance in topology A. | |
real * | ddist = nullptr |
The reference distance in top B - the r.d. in top A. | |
int * | bla = nullptr |
The atom pairs involved in the constraints. | |
real * | blc = nullptr |
1/sqrt(invmass1 invmass2). | |
real * | blc1 = nullptr |
As blc, but with all masses 1. | |
int * | blnr = nullptr |
Index into blbnb and blmf. | |
int * | blbnb = nullptr |
List of constraint connections. | |
int | ntriangle = 0 |
The local number of constraints in triangles. | |
int | ncc_triangle = 0 |
The number of constraint connections in triangles. | |
bool | bCommIter = false |
Communicate before each LINCS interation. | |
real * | blmf = nullptr |
Matrix of mass factors for constraint connections. | |
real * | blmf1 = nullptr |
As blmf, but with all masses 1. | |
real * | bllen = nullptr |
The reference bond length. | |
int * | nlocat = nullptr |
The local atom count per constraint, can be NULL. | |
int | ntask = 0 |
The number of tasks used for LINCS work. More... | |
std::vector< Task > | task |
LINCS thread division. | |
gmx_bitmask_t * | atf = nullptr |
Atom flags for thread parallelization. | |
int | atf_nalloc = 0 |
Allocation size of atf. | |
bool | bTaskDep = false |
Are the LINCS tasks interdependent? | |
bool | bTaskDepTri = false |
Are there triangle constraints that cross task borders? | |
real * | mlambda = nullptr |
The Lagrange multipliers times -1. | |
std::array< real, 2 > | rmsdData = {{0}} |
Storage for the constraint RMS relative deviation output. | |
rvec * | tmpv = nullptr |
Arrays for temporary storage in the LINCS algorithm. | |
real * | tmpncc = nullptr |
real * | tmp1 = nullptr |
real * | tmp2 = nullptr |
real * | tmp3 = nullptr |
real * | tmp4 = nullptr |
int gmx::Lincs::ntask = 0 |
The number of tasks used for LINCS work.
task
, which would be nicer to do with range-based for loops, but the thread index is used for constructing bit masks and organizing the virial output buffer, so other things need to change, first.