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MeasureRDF.C File Reference

#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "Measure.h"
#include "AtomSel.h"
#include "utilities.h"
#include "ResizeArray.h"
#include "MoleculeList.h"
#include "Inform.h"
#include "Timestep.h"
#include "VMDApp.h"
#include "WKFThreads.h"
#include "WKFUtils.h"
#include "CUDAAccel.h"
#include "CUDAKernels.h"

Go to the source code of this file.

Defines

#define MIN(X, Y) (((X)<(Y))? (X) : (Y))

#define MAX(X, Y) (((X)>(Y))? (X) : (Y))

Functions

double spherical_cap (const double &radius, const double &boxby2)

the volume of a sperical cap. More...

void rdf_cpu (int natoms1, float *xyz, int natoms2, float *xyz2, float *cell, float *hist, int maxbin, float rmin, float delr)

int measure_rdf (VMDApp *app, AtomSel *sel1, AtomSel *sel2, MoleculeList *mlist, const int count_h, double *gofr, double *numint, double *histog, const float delta, int first, int last, int step, int *framecntr, int usepbc, int selupdate)

Define Documentation

#define MAX ( X,
Y ) (((X)>(Y))? (X) : (Y))

Definition at line 39 of file MeasureRDF.C.

#define MIN ( X,
Y ) (((X)<(Y))? (X) : (Y))

Definition at line 38 of file MeasureRDF.C.

Function Documentation

int measure_rdf ( VMDApp * app,

AtomSel * sel1,

AtomSel * sel2,

MoleculeList * mlist,

const int count_h,

double * gofr,

double * numint,

double * histog,

const float delta,

int first,

int last,

int step,

int * framecntr,

int usepbc,

int selupdate

)

Definition at line 131 of file MeasureRDF.C.
References Timestep::a_length, Timestep::alpha, Timestep::b_length, Timestep::beta, Timestep::c_length, AtomSel::change, VMDApp::cuda, Timestep::gamma, CUDAAccel::get_cuda_devpool, DrawMolecule::get_frame, MEASURE_ERR_BADFRAMERANGE, MEASURE_ERR_GENERAL, MEASURE_ERR_MISMATCHEDMOLS, MEASURE_ERR_NOSEL, MEASURE_NOERR, MoleculeList::mol_from_id, AtomSel::molid, NULL, AtomSel::num_atoms, DrawMolecule::numframes, AtomSel::on, AtomSel::PARSE_SUCCESS, Timestep::pos, rdf_cpu, rdf_gpu, AtomSel::selected, spherical_cap, AtomSel::timestep, VMD_PI, and AtomSel::which_frame.
Referenced by vmd_measure_rdf.

void rdf_cpu ( int natoms1,

float * xyz,

int natoms2,

float * xyz2,

float * cell,

float * hist,

int maxbin,

float rmin,

float delr

)

Definition at line 50 of file MeasureRDF.C.
References MIN.
Referenced by measure_rdf.

double spherical_cap ( const double & radius,

const double & boxby2

) [inline, static]

the volume of a sperical cap.
the volume of a spherical cap is defined as:
pi / 9 * h^2 * (3 * r - h)
with h = height of cap = radius - boxby2.
Definition at line 45 of file MeasureRDF.C.
References VMD_PI.
Referenced by measure_gofr, and measure_rdf.

Generated on Sat Oct 25 02:47:23 2025 for VMD (current) by

Defines
#define	MIN(X, Y) (((X)<(Y))? (X) : (Y))
#define	MAX(X, Y) (((X)>(Y))? (X) : (Y))
Functions
double	spherical_cap (const double &radius, const double &boxby2)
	the volume of a sperical cap. More...
void	rdf_cpu (int natoms1, float xyz, int natoms2, float xyz2, float cell, float hist, int maxbin, float rmin, float delr)
int	measure_rdf (VMDApp app, AtomSel sel1, AtomSel sel2, MoleculeList mlist, const int count_h, double gofr, double numint, double histog, const float delta, int first, int last, int step, int framecntr, int usepbc, int selupdate)