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#include "gmxpre.h"
#include "pairdist.h"
#include <cmath>
#include <algorithm>
#include <limits>
#include <string>
#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/arrayref.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/stringutil.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...