#include #include #define NM 10 /* Maximum number of atoms */ #define PM ((NM * NM) / 2) /* Maximum number of pairs */ #define KB 1.38e-23 /* Boltzmann Constant */ #define EPS (100.0 * KB) /* energy unit */ #define SIGMA 2.0e-10 /* length unit*/ main() { int i, j, natom, npair, ip[PM], jp[PM]; double x[NM], y[NM], vx[NM], vy[NM]; double rx[PM], ry[PM], r[PM], rs; double phi[PM], dphi[PM], dphix, dphiy; double fx[NM], fy[NM]; double fxt, fyt; natom = 10; for (i = 0; i < natom; i++) { /* Data input */ scanf("%lf%lf%lf%lf", &x[i], &y[i], &vx[i], &vy[i]); } /* Finding pairs between atoms */ npair = 0; for (i = 0; i < natom - 1; i++) { for (j = i + 1; j < natom; j++) { rx[npair] = x[i] - x[j]; ry[npair] = y[i] - y[j]; r[npair] = sqrt(rx[npair] * rx[npair] + ry[npair] * ry[npair]); ip[npair] = i; jp[npair] = j; npair = npair + 1; } } fprintf(stderr, "(pair)%5d\n", npair); for (i = 0; i < natom; i++) { /* initialization of force vectors */ fx[i] = 0.0; fy[i] = 0.0; } for (i = 0; i < npair; i++) { rs = r[i] / SIGMA; phi[i] = 4.0 * EPS * (pow(rs, 12.0) - pow(rs, 6.0)); dphi[i] = -24.0 * EPS / SIGMA * (2.0 * pow(rs, 13.0) - pow(rs, 7.0)); dphix = -dphi[i] * rx[i] / r[i]; dphiy = -dphi[i] * ry[i] / r[i]; /* summation to corresponding atom */ fx[ip[i]] += dphix; fx[jp[i]] -= dphix; fy[ip[i]] += dphiy; fy[jp[i]] -= dphiy; } /* total force fxt,fyt initialization */ fxt = 0.0; fyt = 0.0; for (i = 0; i < natom; i++) { fxt += fx[i]; fyt += fy[i]; printf("%3d %15.8e %15.8e\n", i, fx[i], fy[i]); } /* total force output */ printf("(total-%3d) %15.8e %15.8e\n", natom, fxt, fyt); }