pairdist.cpp File Reference

#include "gmxpre.h"
#include "pairdist.h"
#include <cmath>
#include <algorithm>
#include <limits>
#include <vector>
#include "gromacs/analysisdata/analysisdata.h"
#include "gromacs/analysisdata/modules/plot.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/filenameoption.h"
#include "gromacs/options/ioptionscontainer.h"
#include "gromacs/selection/nbsearch.h"
#include "gromacs/selection/selection.h"
#include "gromacs/selection/selectionoption.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/trajectoryanalysis/analysissettings.h"
#include "gromacs/trajectoryanalysis/topologyinformation.h"
#include "gromacs/utility/exceptions.h"

Include dependency graph for pairdist.cpp:

Description

Implements gmx::analysismodules::PairDistance.

Author

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

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

Enumerations
enum	gmx::analysismodules::anonymous_namespace{pairdist.cpp}::DistanceType : int { Min, Max, Count }
	Enum value to store the selected value for -type.
enum	gmx::analysismodules::anonymous_namespace{pairdist.cpp}::GroupType : int {   All, Residue, Molecule, None,   Count }
	Enum value to store the selected value for -refgrouping/-selgrouping.

Functions
int	gmx::analysismodules::anonymous_namespace{pairdist.cpp}::initSelectionGroups (Selection *sel, const gmx_mtop_t *top, GroupType type)
	Helper function to initialize the grouping for a selection.

Variables
const EnumerationArray < DistanceType, const char * >	gmx::analysismodules::anonymous_namespace{pairdist.cpp}::c_distanceTypeNames = { { "min", "max" } }
	Strings corresponding to DistanceType.
const EnumerationArray < GroupType, const char * >	gmx::analysismodules::anonymous_namespace{pairdist.cpp}::c_groupTypeNames
	Strings corresponding to GroupType. More...