Gromacs
2026.0-dev-20241106-9ba7f4d
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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. | |
std::vector< int > | triangle |
The list of triangle constraints. | |
std::vector< int > | tri_bits |
The bits tell if the matrix element should be used. | |
std::vector< int > | updateConstraintIndices1 |
Constraint indices for updating atom data. | |
std::vector< int > | updateConstraintIndices2 |
Constraint indices for updating atom data, second group. | |
std::vector< int > | updateConstraintIndicesRest |
Temporary constraint indices for setting up updating of atom data. | |
tensor | vir_r_m_dr = { { 0 } } |
Temporary variable for virial calculation. | |
real | dhdlambda |
Temporary variable for lambda derivative. | |