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initialconstraints.cpp File Reference
#include "gmxpre.h"
#include <string>
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/stringutil.h"
#include "energyreader.h"
#include "moduletest.h"
+ Include dependency graph for initialconstraints.cpp:

Description

This implements basic initial constrains test (using single-rank mdrun)

This test checks that the coordinates from file, which only satisfy the constraints up to gro precision, are constrained correctly and that the initial velocity of the center of mass does not contribute to the kinetic energy at step 0.. It runs the input system for 1 step (no continuation), and compares the total energy.

Author
Aleksei Iupinov a.yup.nosp@m.inov.nosp@m.@gmai.nosp@m.l.co.nosp@m.m

Classes

class  gmx::test::anonymous_namespace{initialconstraints.cpp}::InitialConstraintsTest
 Test fixture parametrized on integrators. More...
 

Typedefs

using gmx::test::anonymous_namespace{initialconstraints.cpp}::EnergyIntegratorType = const char *
 This type holds input integrators. Now it's holding names, but ei* enum values from md_enums.h could be used instead.
 

Variables

const EnergyIntegratorType gmx::test::anonymous_namespace{initialconstraints.cpp}::c_integratorsToTest [] = { "md", "md-vv", "md-vv-avek" }
 Integrators with energy conservation to test.