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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,
     (((X)>(Y))? (X) : (Y))
 

Definition at line 39 of file MeasureRDF.C.

#define MIN X,
     (((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.


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