expanded.cpp File Reference

#include "gmxpre.h"
#include <cmath>
#include <string>
#include <tuple>
#include <gtest/gtest.h>
#include "gromacs/mdlib/expanded_internal.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/real.h"
#include "testutils/testasserts.h"

Include dependency graph for expanded.cpp:

Description

Tests for expanded ensemble.

This file contains unit tests for functions used by the expanded ensemble.

Todo:

Add more tests as the expanded ensemble implementation gets more modular (#3848).

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Michael Shirts micha.nosp@m.el.s.nosp@m.hirts.nosp@m.@col.nosp@m.orado.nosp@m..edu

Classes
class	gmx::test::anonymous_namespace{expanded.cpp}::CalculateAcceptanceWeightSimple
	Test fixture accepting a value to pass into calculateAcceptanceWeight. More...

Typedefs
using	gmx::test::anonymous_namespace{expanded.cpp}::RegressionTuple = std::tuple< LambdaWeightCalculation, real, real >
	Test fixture accepting a calculation mode and an input value for calculateAcceptanceWeight as well as the expected output value.