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gmx::shakedata Struct Reference

#include <gromacs/mdlib/shake.h>


Working data for the SHAKE algorithm.

Public Member Functions

int numShakeBlocks () const
 Returns the number of SHAKE blocks */.

Public Attributes

std::vector< RVecrij
 The reference constraint vectors.
std::vector< realhalf_of_reduced_mass
 The reduced mass of the two atoms in each constraint times 0.5.
std::vector< realdistance_squared_tolerance
 Multiplicative tolerance on the difference in the square of the constrained distance.
std::vector< realconstraint_distance_squared
 The reference constraint distances squared.
real delta = 0.1
 SOR delta.
real omega = 1.0
 SOR omega.
real gamma = 1000000
 SOR gamma.
std::vector< int > sblock = { 0 }
 The SHAKE blocks, block i contains constraints sblock[i]/3 to sblock[i+1]/3 */.
std::vector< realscaled_lagrange_multiplier
 Scaled Lagrange multiplier for each constraint. More...

Member Data Documentation

std::vector<real> gmx::shakedata::scaled_lagrange_multiplier

Scaled Lagrange multiplier for each constraint.

Value is -2 * eta from p. 336 of the paper, divided by the constraint distance.

The documentation for this struct was generated from the following file: