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#include "gmxpre.h"
#include "angle.h"
#include <algorithm>
#include <memory>
#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/units.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/selection.h"
#include "gromacs/selection/selectionoption.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/trajectoryanalysis/analysissettings.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/stringutil.h"
+ Include dependency graph for angle.cpp:

Description

Implements gmx::analysismodules::Angle.

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

Classes

class  gmx::analysismodules::anonymous_namespace{angle.cpp}::AnglePositionIterator
 Helper to encapsulate logic for looping over input selections. More...
 

Enumerations

enum  gmx::analysismodules::anonymous_namespace{angle.cpp}::Group1Type { Group1Type_Angle, Group1Type_Dihedral, Group1Type_Vector, Group1Type_Plane }
 How to interpret the selections in -group1.
 
enum  gmx::analysismodules::anonymous_namespace{angle.cpp}::Group2Type {
  Group2Type_None, Group2Type_Vector, Group2Type_Plane, Group2Type_TimeZero,
  Group2Type_Z, Group2Type_SphereNormal
}
 How to interpret the selections in -group2.
 

Functions

void gmx::analysismodules::anonymous_namespace{angle.cpp}::calc_vec (int natoms, rvec x[], t_pbc *pbc, rvec xout, rvec cout)
 Helper method to calculate a vector from two or three positions.
 

Variables

const char *const gmx::analysismodules::anonymous_namespace{angle.cpp}::cGroup1TypeEnum [] = { "angle", "dihedral", "vector", "plane" }
 String values corresponding to Group1Type.
 
const char *const gmx::analysismodules::anonymous_namespace{angle.cpp}::cGroup2TypeEnum [] = { "none", "vector", "plane", "t0", "z", "sphnorm" }
 String values corresponding to Group2Type.