rdf.cpp File Reference

#include "gmxpre.h"
#include "rdf.h"
#include <cmath>
#include <algorithm>
#include <limits>
#include <string>
#include <vector>
#include "gromacs/analysisdata/analysisdata.h"
#include "gromacs/analysisdata/modules/average.h"
#include "gromacs/analysisdata/modules/histogram.h"
#include "gromacs/analysisdata/modules/plot.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/filenameoption.h"
#include "gromacs/options/ioptionscontainer.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/selection/nbsearch.h"
#include "gromacs/selection/selection.h"
#include "gromacs/selection/selectionoption.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/trajectoryanalysis/analysismodule.h"
#include "gromacs/trajectoryanalysis/analysissettings.h"
#include "gromacs/trajectoryanalysis/topologyinformation.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/stringutil.h"

Include dependency graph for rdf.cpp:

Description

Implements gmx::analysismodules::Rdf.

Author

Teemu Murtola teemu.nosp@m..mur.nosp@m.tola@.nosp@m.gmai.nosp@m.l.com (C++ conversion)

Classes
class	gmx::analysismodules::anonymous_namespace{rdf.cpp}::Rdf
	Implements gmx rdf trajectory analysis module. More...
class	gmx::analysismodules::anonymous_namespace{rdf.cpp}::RdfModuleData
	Temporary memory for use within a single-frame calculation. More...

Enumerations
enum	gmx::analysismodules::anonymous_namespace{rdf.cpp}::Normalization { Normalization_Rdf, Normalization_NumberDensity, Normalization_None }
	Normalization for the computed distribution.
enum	gmx::analysismodules::anonymous_namespace{rdf.cpp}::SurfaceType { SurfaceType_None, SurfaceType_Molecule, SurfaceType_Residue }
	Whether to compute RDF wrt. surface of the reference group.

Variables
const char *const	gmx::analysismodules::anonymous_namespace{rdf.cpp}::c_NormalizationEnum [] = { "rdf", "number_density", "none" }
	String values corresponding to Normalization.
const char *const	gmx::analysismodules::anonymous_namespace{rdf.cpp}::c_SurfaceEnum [] = { "no", "mol", "res" }
	String values corresponding to SurfaceType.