#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; natom = 10; /* Data input */ for (i = 0; i < natom; i++) { 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); /* The number of pairs */ for (i = 0; i < npair; i++) { rs = r[i] / SIGMA; /* phi[]: individual energy */ phi[i] = 4.0 * EPS * (pow(rs, 12.0) - pow(rs, 6.0)); /* dphi[]: differentiation of individual energy */ dphi[i] = -24.0 * EPS / SIGMA * (2.0 * pow(rs, 13.0) - pow(rs, 7.0)); /* dphix, dphiy: force in x,y direction */ dphix = -dphi[i] * rx[i] / r[i]; dphiy = -dphi[i] * ry[i] / r[i]; printf("%3d %2d %2d %15.8e %15.8e %15.8e\n", i, ip[i], jp[i], phi[i], dphix, dphiy); } }