1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
|
//===========================================================
//===========================================================
//===========================================================
//
// Molecular dynamics simulation of hardspheres
//
//===========================================================
//===========================================================
//===========================================================
#include <iostream>
#include <math.h>
#include <fstream>
#include <vector>
#include <time.h>
#include <string.h>
#include <stdlib.h>
#include <cstdlib>
#include "box.h"
#include "sphere.h"
#include "event.h"
#include "heap.h"
double *spherespp(int N, double bidispersityratio, double bidispersityfraction, double maxpf, double maxpressure, double maxcollisionrate)
{
int eventspercycle = 20; // # events per sphere per cycle
double initialpf = 0.01; // initial packing fraction
double temp = 0.2; // initial temp., use 0 for zero velocities
double growthrate = 0.001; // growth rate
double massratio = 1.; // ratio of sphere masses
int hardwallBC = 0; // 0 for periodic, 1 for hard wall BC
double d, r; // initial diameter and radius of spheres
r = pow(initialpf*pow(SIZE, DIM)/(N*VOLUMESPHERE), 1.0/((double)(DIM)));
box b(N, r, growthrate, maxpf, bidispersityratio,
bidispersityfraction, massratio, hardwallBC);
b.CreateSpheres(temp);
while ((b.collisionrate < maxcollisionrate) && (b.pf < maxpf) && (b.pressure < maxpressure))
{
b.Process(eventspercycle*N);
b.Synchronize(true);
}
double *data = (double *)malloc(DIM * N * sizeof(double));
b.WriteConfiguration(data);
return data;
}
extern "C" {
double *spheres(int N, double bidispersityratio, double bidispersityfraction, double maxpf, double maxpressure, double maxcollisionrate) {
return spherespp(N, bidispersityratio, bidispersityfraction, maxpf, maxpressure, maxcollisionrate);
}
}
|
