コード例 #1
0
ファイル: Program.cs プロジェクト: JohnGrime/DPD-CSharp
        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."); }
        }
コード例 #2
0
ファイル: Program.cs プロジェクト: JohnGrime/DPD-CSharp
        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);
        }