int main ( int argc, char *argv[])
{
float sigma, rcut, dt, eqtemp, dens, boxlx, boxly, boxlz, sfx, sfy, sfz, sr6, vrcut, dvrcut, dvrc12, freex;
int nstep, nequil, iscale, nc, mx, my, mz, iprint, map[MAPSIZ];
float *rx, *ry, *rz, *vx, *vy, *vz, *fx, *fy, *fz;
float ace, acv, ack, acp, acesq, acvsq, acksq, acpsq, vg, kg, wg;
int *head, *list;
int natoms=0;
int ierror;
int jstart, step, itemp;
float potential, virial, kinetic;
float tmpx;
int i, icell;
ierror = input_parameters (&sigma, &rcut, &dt, &eqtemp, &dens, &boxlx, &boxly, &boxlz, &sfx, &sfy, &sfz, &sr6, &vrcut, &dvrcut, &dvrc12, &freex, &nstep, &nequil, &iscale, &nc, &natoms, &mx, &my, &mz, &iprint, map);
//printf ("\nReturned from input_parameters, natoms = %d\n", natoms);
rx = (float *)malloc(2*natoms*sizeof(float));
ry = (float *)malloc(2*natoms*sizeof(float));
rz = (float *)malloc(2*natoms*sizeof(float));
vx = (float *)malloc(natoms*sizeof(float));
vy = (float *)malloc(natoms*sizeof(float));
vz = (float *)malloc(natoms*sizeof(float));
fx = (float *)malloc(natoms*sizeof(float));
fy = (float *)malloc(natoms*sizeof(float));
fz = (float *)malloc(natoms*sizeof(float));
list = (int *)malloc(2*natoms*sizeof(int));
head = (int *)malloc((mx+2)*(my+2)*(mz+2)*sizeof(int));
initialise_particles (rx, ry, rz, vx, vy, vz, nc);
//printf ("\nReturned from initialise_particles\n");
loop_initialise(&ace, &acv, &ack, &acp, &acesq, &acvsq, &acksq, &acpsq, sigma, rcut, dt);
//printf ("\nReturned from loop_initialise\n");
output_particles(rx,ry,rz,vx,vy,vz,fx,fy,fz,0);
movout (rx, ry, rz, vx, vy, vz, sfx, sfy, sfz, head, list, mx, my, mz, natoms);
//printf ("\nReturned from movout\n");
// check_cells(rx, ry, rz, head, list, mx, my, mz, natoms,0,0);
force (&potential, &virial, rx, ry, rz, fx, fy, fz, sigma, rcut, vrcut, dvrc12, dvrcut, head, list, map, mx, my, mz, natoms,0);
//printf ("\nReturned from force: potential = %f, virial = %f, kinetic = %f\n",potential, virial, kinetic);
output_particles(rx,ry,rz,vx,vy,vz,fx,fy,fz,0);
for(step=1;step<=nstep;step++){
//printf ("\nStarted step %d\n",step);
movea (rx, ry, rz, vx, vy, vz, fx, fy, fz, dt, natoms);
// check_cells(rx, ry, rz, head, list, mx, my, mz, natoms,step,step);
//printf ("\nReturned from movea\n");
movout (rx, ry, rz, vx, vy, vz, sfx, sfy, sfz, head, list, mx, my, mz, natoms);
// printf ("\nReturned from movout\n");
// check_cells(rx, ry, rz, head, list, mx, my, mz, natoms,step,step);
force (&potential, &virial, rx, ry, rz, fx, fy, fz, sigma, rcut, vrcut, dvrc12, dvrcut, head, list, map, mx, my, mz, natoms, step);
//printf ("\nReturned from force: potential = %f, virial = %f, kinetic = %f\n",potential, virial, kinetic);
moveb (&kinetic, vx, vy, vz, fx, fy, fz, dt, natoms);
// check_cells(rx, ry, rz, head, list, mx, my, mz, natoms,step,step);
// printf ("\nReturned from moveb: potential = %f, virial = %f, kinetic = %f\n",potential, virial, kinetic);
sum_energies (potential, kinetic, virial, &vg, &wg, &kg);
hloop (kinetic, step, vg, wg, kg, freex, dens, sigma, eqtemp, &tmpx, &ace, &acv, &ack, &acp, &acesq, &acvsq, &acksq, &acpsq, vx, vy, vz, iscale, iprint, nequil, natoms);
}
tidyup (ace, ack, acv, acp, acesq, acksq, acvsq, acpsq, nstep, nequil);
return 0;
}
void main_timestep_loop(){
double aexp, aold, amid, t, told, tmid, dt, econs = 0.0;
int nstep = 0;
// Initialize time variables
aexp = aold = sim._aexp = sim._aexp_ini;
t = sim._ttofa_spline.f(aexp);
// Verbose
cout << endl;
cout << "=============================================================================" << endl;
cout << "Starting time-integration aexp: " << setw(10) << aexp << endl;
cout << "=============================================================================" << endl;
// Set initial guess for modified gravity solver
if(sim._modified_gravity)
make_initial_guess(sim._ScalarField, aexp);
// Main time-step loop
while(aexp < 1.0){
// Update time and translate between scale-factor and code time
dt = calc_new_timestep();
if(t+dt > 0.0) dt = -t + 0.001;
told = t;
aold = sim._aoftt_spline.f(told);
tmid = t + dt/2.0;
amid = sim._aoftt_spline.f(tmid);
t = t + dt;
aexp = sim._aoftt_spline.f(t);
// Verbose
cout << endl;
cout << "=============================================================================" << endl;
cout << "Timestep nstep : " << setw(10) << nstep << " aexp : " << setw(10) << aexp << endl;
cout << " t : " << setw(10) << t << " dt : " << setw(10) << dt << endl;
cout << " vrms : " << setw(10) << calc_vrms(aexp);
cout << " econs : " << setw(10) << econs << endl;
cout << "=============================================================================" << endl;
cout << endl;
// Update positions of particles - 1/2 time-step
leapfrog_drift_particles(dt/2.0); sim._aexp = amid;
// Assign density to grid
assign_particles_to_grid(sim._Rho, sim._ngrid);
// Solve for gravitational force
compute_gravitational_acceleration(amid);
// Solve for the scalar field and compute fifth-force
if(sim._modified_gravity){
solve_phi_with_multigrid();
calculate_fifth_force();
}
// Update velocity of particles - 1 time-step
leapfrog_kick_particles(dt);
// Update positions of particles - 1/2 time-step
leapfrog_drift_particles(dt/2.0); sim._aexp = aexp;
// Check energy conservation
econs = calc_energy_conservation_constant();
// Output when a = 0.1, 0.2, ...., 1.0
if( (int(aexp*100) % 10 == 0) && ( int(aold*100) % 10 != 0) )
output_particles(aexp);
++nstep;
}
}
