private static void save_checkpoint_and_trajectory(DPDSim sim)
{
try
{
using (StreamWriter f = File.CreateText("output.checkpoint"))
{
DPDIO.SaveSim(f, sim);
}
}
catch (Exception) { Console.WriteLine("Unable to write checkpoint."); }
try
{
using (StreamWriter f = File.AppendText("output.lammpstrj"))
{
DPDIO.SaveTrajectoryFrame(f, sim);
}
}
catch (Exception) { Console.WriteLine("Unable to write trajectory frame."); }
}
static void Main(string[] args)
{
if (args.Length < 1)
{
Console.WriteLine("Pass in simulation definition file as first parameter!");
System.Environment.Exit(-1);
}
DPDSim sim = new DPDSim();
//
// Load DPD sim data
//
try
{
using (StreamReader f = File.OpenText(args[0]))
{
DPDIO.LoadSim(f, sim);
}
}
catch (Exception e)
{
Console.WriteLine(e);
DPDError("Unable to open input file '{0}'", args[0]);
}
//
// Print initial system info
//
Console.WriteLine("Friction coefficient is {0} ( as sigma = {1} )", sim.fric, sim.sigma);
Console.WriteLine("Bead density is {0} per cubic Rc", ((double)sim.site_ids.Length) / (sim.cell[0] * sim.cell[1] * sim.cell[2]));
{
sim.ClearEnergyAndPressure();
if (sim.i_am_dumb == 1)
{
Forces.DoNonbondedSlow(sim);
}
else
{
Forces.DoNonbondedFast(sim);
}
Forces.DoBonds(sim);
Forces.DoAngles(sim);
DPDIO.PrintSimInfo(sim, 0.0);
}
//
// Main integration loop
//
var time_start = DateTime.Now;
for ( ; sim.step_no <= sim.max_steps; sim.step_no++)
{
sim.ClearEnergyAndPressure();
Integrator.VelocityVerlet(sim);
if (sim.step_no % sim.save_every == 0)
{
save_checkpoint_and_trajectory(sim);
}
if (sim.step_no % sim.print_every == 0)
{
DPDIO.PrintSimInfo(sim, (DateTime.Now - time_start).TotalSeconds);
}
}
//
// Final information
//
Console.WriteLine("");
Console.WriteLine("Final information:");
Console.WriteLine("");
DPDIO.PrintSimInfo(sim, (DateTime.Now - time_start).TotalSeconds);
save_checkpoint_and_trajectory(sim);
}