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A2.c
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// to calculate force and total energy
#include<stdio.h>
#include<math.h>
#include<stdlib.h>
/********** For Merssene Twister(MT) Random Number Generator (Start) ************/
/******* Source for the Generator :- http://www.math.sci.hiroshima-u.ac.jp/m-mat/MT/emt.html ******/
#define N 624
#define M 397
#define MATRIX_A 0x9908b0dfUL /* constant vector a */
#define UPPER_MASK 0x80000000UL /* most significant w-r bits */
#define LOWER_MASK 0x7fffffffUL /* least significant r bits */
static unsigned long mt[N]; /* the array for the state vector */
static int mti=N+1; /* mti==N+1 means mt[N] is not initialized */
void init_genrand(unsigned long s);
unsigned long genrand_int32(void);
double genrand_real2(void);
/********* For Merssene Twister Random Number Generator (End) ************/
// declaring variables
int n = 216;
double ro = 0.5, radius=0.5; //ro =density, r=radius of particle
double Temperature = 0.728, fx, fy, fz, U_rc, U, f_rc, KE, PE, TE, Force;
double x_rel, y_rel, z_rel, r;
double rc =2.5;
double l = 7.5595;
double T, Totalenergy, net_force;
//Generating random numbers
double randomnumber(){
double b=genrand_real2();
return b;
}
int main(){
unsigned long a = 44859;
init_genrand(a);
FILE* fp = fopen("A2_q2.txt","w");
double *x = (double*) malloc(sizeof(double) * n);
double *y = (double*) malloc(sizeof(double) * n);
double *z = (double*) malloc(sizeof(double) * n);
int m=1;
for(int i=1; i<=6; i++){
for(int j=1; j<=6; j++){
for(int k=1; k<=6; k++){
if(m<=n){
x[m] = i*l/6;
y[m] = j*l/6;
z[m] = k*l/6;
}
//printf("%lf %lf %lf\n", x[m], y[m], z[m]);
m++;
}
}
}
//potential at cut-off radius
// force at cut-off radius
f_rc = 4.0*(12.0*pow(rc,-13) - 6.0*pow(rc,-7));
U_rc = 4.0*(pow(rc,-12) - pow(rc,-6))+ f_rc* rc;
PE = 0.0;
net_force = 0.0;
for(int i=1; i<=n; i++){
//printf("%lf %lf %lf\n", x[i], y[i], z[i]);
double l_half = 0.5*l;
U=0.0;
fx=0.0;
fy=0.0;
fz=0.0;
for(int j=i+1; j<=n; j++){
x_rel = x[i] - x[j];
if(fabs(x_rel) > l_half && x_rel > 0) x_rel = l - x_rel;
else if(fabs(x_rel) > l_half && x_rel < 0) x_rel = l + x_rel;
y_rel = y[i] - y[j];
if(fabs(y_rel) > l_half && y_rel > 0) y_rel = l - y_rel;
else if(fabs(y_rel) > l_half && y_rel < 0) y_rel = l + y_rel;
z_rel = z[i] - z[j];
if(fabs(z_rel) > l_half && z_rel > 0) z_rel = l - z_rel;
else if(fabs(z_rel) > l_half && z_rel < 0) z_rel = l + z_rel;
r = sqrt(x_rel*x_rel + y_rel*y_rel + z_rel*z_rel);
//printf("%lf %lf %lf %lf\n", x_rel, y_rel, z_rel, r);
if(r<2.5){
U = U + 4.0*(pow(r,-12) -pow(r,-6)) - U_rc;
//force
fx = fx + (4.0*( 12.0*pow(r,-13) - 6.0*pow(r,-7) ) - f_rc)*(x_rel/r);
fy = fy + (4.0*( 12.0*pow(r,-13) - 6.0*pow(r,-7) ) - f_rc)*(y_rel/r);
fz = fz + (4.0*( 12.0*pow(r,-13) - 6.0*pow(r,-7) ) - f_rc)*(z_rel/r);
Force = sqrt(fx*fx + fy*fy + fz*fz);
//printf("%lf %lf %lf %lf\n", U, fx, fy, fz);
}
}
KE = 1.5*n*Temperature;
PE = PE + U;
Totalenergy = KE + PE;
net_force = net_force + Force;
printf("%d %lf %lf %lf \n", i, r, U, Force);
//fprintf(fp," %lf %lf %lf \n", r, U, Force);
}
printf("\n");
printf("Kinetic Energy : %lf Potential Energy: %lf Total Energy: %lf Net Force: %lf\n", KE, PE, Totalenergy, net_force);
free(x);
free(y);
free(z);
fclose(fp);
return 0;
}
/*********Functions For Merssene Twister Random Number Generator (Start)************/
/* initializes mt[N] with a seed */
void init_genrand(unsigned long s)
{
mt[0]= s & 0xffffffffUL;
for (mti=1; mti<N; mti++) {
mt[mti] =
(1812433253UL * (mt[mti-1] ^ (mt[mti-1] >> 30)) + mti);
/* See Knuth TAOCP Vol2. 3rd Ed. P.106 for multiplier. */
/* In the previous versions, MSBs of the seed affect */
/* only MSBs of the array mt[]. */
/* 2002/01/09 modified by Makoto Matsumoto */
mt[mti] &= 0xffffffffUL;
/* for >32 bit machines */
}
}
/* generates a random number on [0,0xffffffff]-interval */
unsigned long genrand_int32(void)
{
unsigned long y;
static unsigned long mag01[2]={0x0UL, MATRIX_A};
/* mag01[x] = x * MATRIX_A for x=0,1 */
if (mti >= N) { /* generate N words at one time */
int kk;
if (mti == N+1) /* if init_genrand() has not been called, */
init_genrand(5489UL); /* a default initial seed is used */
for (kk=0;kk<N-M;kk++) {
y = (mt[kk]&UPPER_MASK)|(mt[kk+1]&LOWER_MASK);
mt[kk] = mt[kk+M] ^ (y >> 1) ^ mag01[y & 0x1UL];
}
for (;kk<N-1;kk++) {
y = (mt[kk]&UPPER_MASK)|(mt[kk+1]&LOWER_MASK);
mt[kk] = mt[kk+(M-N)] ^ (y >> 1) ^ mag01[y & 0x1UL];
}
y = (mt[N-1]&UPPER_MASK)|(mt[0]&LOWER_MASK);
mt[N-1] = mt[M-1] ^ (y >> 1) ^ mag01[y & 0x1UL];
mti = 0;
}
y = mt[mti++];
/* Tempering */
y ^= (y >> 11);
y ^= (y << 7) & 0x9d2c5680UL;
y ^= (y << 15) & 0xefc60000UL;
y ^= (y >> 18);
return y;
}
/* generates a random number on [0,1)-real-interval */
double genrand_real2(void)
{
return genrand_int32()*(1.0/4294967296.0);
/* divided by 2^32 */
}
/*********Functions For Merssene Twister Random Number Generator (End) ************/