Gromacs
2019.6
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Unit of work within LINCS.
Public Attributes | |
int | b0 = 0 |
First constraint for this task. | |
int | b1 = 0 |
b1-1 is the last constraint for this task. | |
int | ntriangle = 0 |
The number of constraints in triangles. | |
int * | triangle = nullptr |
The list of triangle constraints. | |
int * | tri_bits = nullptr |
The bits tell if the matrix element should be used. | |
int | tri_alloc = 0 |
Allocation size of triangle and tri_bits. | |
int | nind = 0 |
Number of indices. | |
int * | ind = nullptr |
Constraint index for updating atom data. | |
int | nind_r = 0 |
Number of indices. | |
int * | ind_r = nullptr |
Constraint index for updating atom data. | |
int | ind_nalloc = 0 |
Allocation size of ind and ind_r. | |
tensor | vir_r_m_dr = {{0}} |
Temporary variable for virial calculation. | |
real | dhdlambda |
Temporary variable for lambda derivative. | |