nbsearch.cpp File Reference

#include "gmxpre.h"
#include "gromacs/selection/nbsearch.h"
#include <cmath>
#include <algorithm>
#include <limits>
#include <map>
#include <numeric>
#include <vector>
#include <gtest/gtest.h>
#include "gromacs/math/functions.h"
#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/random/threefry.h"
#include "gromacs/random/uniformrealdistribution.h"
#include "gromacs/topology/block.h"
#include "gromacs/utility/listoflists.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/testasserts.h"

Include dependency graph for nbsearch.cpp:

Description

Tests selection neighborhood searching.

Todo:

Increase coverage of these tests for different corner cases: other PBC cases than full 3D, large cutoffs (larger than half the box size), etc. At least some of these probably don't work correctly.

Author

Teemu Murtola teemu.nosp@m..mur.nosp@m.tola@.nosp@m.gmai.nosp@m.l.com

Typedefs
typedef std::vector < NeighborhoodSearchTestData::RefPair >	anonymous_namespace{nbsearch.cpp}::RefPairList
	Shorthand for a collection of reference pairs.

Functions
std::string	anonymous_namespace{nbsearch.cpp}::formatVector (const rvec x)
	Helper function for formatting test failure messages.
void	anonymous_namespace{nbsearch.cpp}::checkAllPairsFound (const RefPairList &refPairs, const std::vector< gmx::RVec > &refPos, int testPosIndex, const rvec testPos)
	Helper function to check that all expected pairs were found.