hbond.cpp File Reference

#include "gmxpre.h"
#include "hbond.h"
#include <cstdio>
#include <algorithm>
#include <array>
#include <filesystem>
#include <initializer_list>
#include <iostream>
#include <memory>
#include <set>
#include <string>
#include <unordered_set>
#include <utility>
#include <vector>
#include "gromacs/analysisdata/analysisdata.h"
#include "gromacs/analysisdata/modules/histogram.h"
#include "gromacs/analysisdata/modules/plot.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/filenameoption.h"
#include "gromacs/options/ioptionscontainer.h"
#include "gromacs/options/optionfiletype.h"
#include "gromacs/options/options.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/selection/nbsearch.h"
#include "gromacs/selection/selection.h"
#include "gromacs/selection/selectionoption.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/trajectoryanalysis/analysissettings.h"
#include "gromacs/trajectoryanalysis/topologyinformation.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/futil.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/pleasecite.h"
#include "gromacs/utility/real.h"

Include dependency graph for hbond.cpp:

Description

Implements gmx::analysismodules::Hbond2.

Author

Sergey Gorelov gorel.nosp@m.ov_s.nosp@m.v@pnp.nosp@m.i.nr.nosp@m.cki.r.nosp@m.u

Alexey Shvetsov alexx.nosp@m.yum@.nosp@m.gmail.nosp@m..com

Classes
struct	gmx::analysismodules::anonymous_namespace{hbond.cpp}::HbondStorageFrame
	Structure that contains storage information from different frames. More...
class	gmx::analysismodules::anonymous_namespace{hbond.cpp}::HbondStorage
	Class that stores frame information in storage and, upon request, can return it. More...

Enumerations
enum	DonorType : std::size_t { Oxygen = 0, Nitrogen }

Variables
const std::size_t	gmx::analysismodules::anonymous_namespace{hbond.cpp}::c_maxHydrogensWithOxygen = 3
const std::size_t	gmx::analysismodules::anonymous_namespace{hbond.cpp}::c_maxHydrogensWithNitrogen = 4
const std::size_t	gmx::analysismodules::anonymous_namespace{hbond.cpp}::c_maxHydrogenBonds = 2