Gromacs  2020.4
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constrtestrunners.h File Reference
#include "constrtestdata.h"
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Description

SHAKE and LINCS tests header.

Contains description and constructor for the test data accumulating object, declares CPU- and GPU-based functions used to apply SHAKE or LINCS on the test data.

Author
Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com

Functions

void gmx::test::applyShake (ConstraintsTestData *testData, t_pbc pbc)
 Initialize and apply SHAKE constraints. More...
 
void gmx::test::applyLincs (ConstraintsTestData *testData, t_pbc pbc)
 Initialize and apply LINCS constraints. More...
 
void gmx::test::applyLincsCuda (ConstraintsTestData *testData, t_pbc pbc)
 Apply CUDA version of LINCS constraints to the test data. More...