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.