Gromacs
2020.4
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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"
Implements gmx::analysismodules::PairDistance.
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 { eDistanceType_Min, eDistanceType_Max } |
Enum value to store the selected value for -type . | |
enum | gmx::analysismodules::anonymous_namespace{pairdist.cpp}::GroupType { eGroupType_All, eGroupType_Residue, eGroupType_Molecule, eGroupType_None } |
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, int type) |
Helper function to initialize the grouping for a selection. | |
Variables | |
const char *const | gmx::analysismodules::anonymous_namespace{pairdist.cpp}::c_distanceTypes [] = { "min", "max" } |
Strings corresponding to DistanceType. | |
const char *const | gmx::analysismodules::anonymous_namespace{pairdist.cpp}::c_groupTypes [] = { "all", "res", "mol", "none" } |
Strings corresponding to GroupType. | |