//
// Write a DPD input file-style molecule definition.
//
private static void write_molecule_type(StreamWriter f, DPDMoleculeType mol, DPDSim sim)
{
var N_sites = mol.site_internal_ids.Count;
var N_bonds = mol.bond_k.Count;
var N_angles = mol.angle_k.Count;
f.WriteLine("molecule");
f.WriteLine("\tname {0}", mol.name);
f.WriteLine("\tcount {0}", mol.count);
for (var si = 0; si < N_sites; si++)
{
var i = mol.site_internal_ids[si];
f.WriteLine("\tsite {0}", sim.site_types[i].name);
}
for (var bi = 0; bi < N_bonds; bi++)
{
var i = mol.bond_site_indices[bi * 2 + 0];
var j = mol.bond_site_indices[bi * 2 + 1];
f.WriteLine("\tbond\t{0}\t{1}\t\t{2}\t{3}\n", i, j, mol.bond_eq[bi], mol.bond_k[bi]);
}
for (var ai = 0; ai < N_angles; ai++)
{
var i = mol.angle_site_indices[ai * 3 + 0];
var j = mol.angle_site_indices[ai * 3 + 1];
var k = mol.angle_site_indices[ai * 3 + 2];
f.WriteLine("\tangle\t{0}\t{1}\t{2}\t\t{3}\t{4}\n", i, j, k, mol.angle_eq[ai], mol.angle_k[ai]);
}
f.WriteLine("end\n");
}
//
// Internal helper routines
//
//
// Return the internal site id ( i.e., the index sim.site_types[] ) for type "name"
//
private static int get_site_type_from_name(string name, DPDSim sim)
{
for (var i = 0; i < sim.site_types.Count; i++)
{
if (sim.site_types[i].name == name)
{
return(sim.site_types[i].internal_id);
}
}
return(-1);
}
//
// This is the naive loop over pairs in the system. Simple, but
// *extremely* inefficient ( ~ O(N^2) ).
//
public static void DoNonbondedSlow(DPDSim sim)
{
var N = sim.site_ids.Length;
double cutsq = sim.rcut * sim.rcut;
double sqrt_dt = Math.Sqrt(sim.delta_t);
for (var i = 0; i < N; i++)
{
for (var j = i + 1; j < N; j++)
{
nonbonded_pair(i, j, cutsq, sqrt_dt, sim);
}
}
}
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."); }
}
//
// Save trajectory snapshot in LAMMPS file format, for easy visualization with e.g. VMD.
//
public static void SaveTrajectoryFrame(StreamWriter f, DPDSim sim)
{
f.WriteLine("ITEM: TIMESTEP");
f.WriteLine("{0}", sim.step_no);
f.WriteLine("ITEM: NUMBER OF ATOMS");
f.WriteLine("{0}", sim.site_ids.Length);
f.WriteLine("ITEM: BOX BOUNDS pp pp pp");
f.WriteLine("{0:G} {1:G}", -sim.cell[0] / 2, +sim.cell[0] / 2);
f.WriteLine("{0:G} {1:G}", -sim.cell[1] / 2, +sim.cell[1] / 2);
f.WriteLine("{0:G} {1:G}", -sim.cell[2] / 2, +sim.cell[2] / 2);
f.WriteLine("ITEM: ATOMS id type mol x y z");
for (var i = 0; i < sim.site_ids.Length; i++)
{
f.WriteLine("{0} {1} {2} {3:G} {4:G} {5:G}",
i + 1, sim.site_ids[i] + 1, sim.molecule_ids[i] + 1, sim.r[(i * 3) + 0], sim.r[(i * 3) + 1], sim.r[(i * 3) + 2]);
}
}
static public void VelocityVerlet(DPDSim sim)
{
var N_sites = sim.site_ids.Length;
double dt = sim.delta_t;
double h_dt_sq = 0.5 * (dt * dt);
//
// Advance positions.
//
for (var site_i = 0; site_i < N_sites; site_i++)
{
var s = site_i * 3;
//
// Calculate new positions
//
sim.r[s + 0] += dt * sim.v[s + 0] + h_dt_sq * sim.f[s + 0];
sim.r[s + 1] += dt * sim.v[s + 1] + h_dt_sq * sim.f[s + 1];
sim.r[s + 2] += dt * sim.v[s + 2] + h_dt_sq * sim.f[s + 2];
//
// Wrap new positions to periodic boundary
//
sim.r[s + 0] -= sim.cell[0] * Math.Round(sim.r[s + 0] / sim.cell[0], MidpointRounding.AwayFromZero);
sim.r[s + 1] -= sim.cell[1] * Math.Round(sim.r[s + 1] / sim.cell[1], MidpointRounding.AwayFromZero);
sim.r[s + 2] -= sim.cell[2] * Math.Round(sim.r[s + 2] / sim.cell[2], MidpointRounding.AwayFromZero);
//
// Store current velocities and forces
//
sim.v_[s + 0] = sim.v[s + 0];
sim.v_[s + 1] = sim.v[s + 1];
sim.v_[s + 2] = sim.v[s + 2];
sim.f_[s + 0] = sim.f[s + 0];
sim.f_[s + 1] = sim.f[s + 1];
sim.f_[s + 2] = sim.f[s + 2];
//
// Calculate temporary velocity prediction
//
sim.v[s + 0] += sim.lambda * dt * sim.f[s + 0];
sim.v[s + 1] += sim.lambda * dt * sim.f[s + 1];
sim.v[s + 2] += sim.lambda * dt * sim.f[s + 2];
//
// Zero force array; force routines treat it as an accumulator.
//
sim.f[s + 0] = 0.0;
sim.f[s + 1] = 0.0;
sim.f[s + 2] = 0.0;
}
//
// Get new forces for these positions and temporary velocity prediction
//
if (sim.i_am_dumb == 1)
{
Forces.DoNonbondedSlow(sim);
}
else
{
Forces.DoNonbondedFast(sim);
}
Forces.DoBonds(sim);
Forces.DoAngles(sim);
//
// At this point we have:
// sim->v_ == original velocities for this step, sim->v == velocity prediction.
// sim->f_ == original forces for this step, sim->f == forces at new positions and predicted velocities.
//
//
// Correct the velocities using the two force arrays.
//
sim.kinetic_energy = 0.0;
for (var site_i = 0; site_i < N_sites; site_i++)
{
var s = site_i * 3;
sim.v[s + 0] = sim.v_[s + 0] + 0.5 * dt * (sim.f_[s + 0] + sim.f[s + 0]);
sim.v[s + 1] = sim.v_[s + 1] + 0.5 * dt * (sim.f_[s + 1] + sim.f[s + 1]);
sim.v[s + 2] = sim.v_[s + 2] + 0.5 * dt * (sim.f_[s + 2] + sim.f[s + 2]);
//
// Add kinetic contribution to the pressure tensor.
//
double pvx = 0.5 * (sim.v_[s + 0] + sim.v[s + 0]);
double pvy = 0.5 * (sim.v_[s + 1] + sim.v[s + 1]);
double pvz = 0.5 * (sim.v_[s + 2] + sim.v[s + 2]);
sim.pressure[0] += pvx * pvx;
sim.pressure[1] += pvx * pvy;
sim.pressure[2] += pvx * pvz;
sim.pressure[3] += pvy * pvx;
sim.pressure[4] += pvy * pvy;
sim.pressure[5] += pvy * pvz;
sim.pressure[6] += pvz * pvx;
sim.pressure[7] += pvz * pvy;
sim.pressure[8] += pvz * pvz;
sim.kinetic_energy += 0.5 * ((sim.v[s + 0] * sim.v[s + 0]) + (sim.v[s + 1] * sim.v[s + 1]) + (sim.v[s + 2] * sim.v[s + 2]));
}
//
// Divide all pressure tensor elements by sim volume for correct units
//
double volume = sim.cell[0] * sim.cell[1] * sim.cell[2];
for (var i = 0; i < 9; i++)
{
sim.pressure[i] /= volume;
}
}
//
// Harmonic angular potential function.
// U = 0.5k( theta - theta_eq )^2.
//
public static void DoAngles(DPDSim sim)
{
const double theta_tol = 0.000001;
var N_angles = sim.angle_site_indices.Length / 3;
double dx_ij, dy_ij, dz_ij;
double dx_jk, dy_jk, dz_jk;
double fx_i, fy_i, fz_i;
double fx_k, fy_k, fz_k;
for (var angle_i = 0; angle_i < N_angles; angle_i++)
{
//
// Angle formed by sites i-j-k
//
var i = sim.angle_site_indices[(angle_i * 3) + 0];
var j = sim.angle_site_indices[(angle_i * 3) + 1];
var k = sim.angle_site_indices[(angle_i * 3) + 2];
double theta_k = sim.angle_k[angle_i];
double theta_eq = sim.angle_eq[angle_i];
//
// Vector connecting i->j, using minimum image convention
//
dx_ij = sim.r[(j * 3) + 0] - sim.r[(i * 3) + 0];
dy_ij = sim.r[(j * 3) + 1] - sim.r[(i * 3) + 1];
dz_ij = sim.r[(j * 3) + 2] - sim.r[(i * 3) + 2];
VecMinimumImage(dx_ij, dy_ij, dz_ij, ref dx_ij, ref dy_ij, ref dz_ij, ref sim.cell);
double ij_mag = Math.Sqrt(dx_ij * dx_ij + dy_ij * dy_ij + dz_ij * dz_ij);
//
// Vector connecting k->j, using minimum image convention
//
dx_jk = sim.r[(j * 3) + 0] - sim.r[(k * 3) + 0];
dy_jk = sim.r[(j * 3) + 1] - sim.r[(k * 3) + 1];
dz_jk = sim.r[(j * 3) + 2] - sim.r[(k * 3) + 2];
VecMinimumImage(dx_jk, dy_jk, dz_jk, ref dx_jk, ref dy_jk, ref dz_jk, ref sim.cell);
double jk_mag = Math.Sqrt(dx_jk * dx_jk + dy_jk * dy_jk + dz_jk * dz_jk);
double ij_dot_jk = dx_ij * dx_jk + dy_ij * dy_jk + dz_ij * dz_jk;
double ij_mag_jk = ij_mag * jk_mag;
//
// Following Gromacs; perhaps check cos_theta for -1 < cos_theta < 1?
//
double cos_theta = ij_dot_jk / ij_mag_jk;
double theta = Math.Acos(cos_theta);
double sin_theta = Math.Sin(theta);
if (Math.Abs(sin_theta) < theta_tol)
{
sin_theta = theta_tol;
}
double st = theta_k * (theta - theta_eq) / sin_theta;
double sth = st * cos_theta;
double cik = st / (ij_mag * jk_mag);
double cii = sth / (ij_mag * ij_mag);
double ckk = sth / (jk_mag * jk_mag);
fx_i = -cik * dx_jk + cii * dx_ij;
fy_i = -cik * dy_jk + cii * dy_ij;
fz_i = -cik * dz_jk + cii * dz_ij;
fx_k = -cik * dx_ij + ckk * dx_jk;
fy_k = -cik * dy_ij + ckk * dy_jk;
fz_k = -cik * dz_ij + ckk * dz_jk;
//
// Force acting on the central site calculated form other forces; angle
// potential is conservative and internal, so net acceleration on the 3
// sites from angle force should be zero. Hence, forces should cancel.
//
sim.f[(i * 3) + 0] += fx_i;
sim.f[(i * 3) + 1] += fy_i;
sim.f[(i * 3) + 2] += fz_i;
sim.f[(j * 3) + 0] += -fx_i - fx_k;
sim.f[(j * 3) + 1] += -fy_i - fy_k;
sim.f[(j * 3) + 2] += -fz_i - fz_k;
sim.f[(k * 3) + 0] += fx_k;
sim.f[(k * 3) + 1] += fy_k;
sim.f[(k * 3) + 2] += fz_k;
//
// Pressure tensor contribution
//
sim.pressure[0] += dx_ij * fx_i + dx_jk * fx_k;
sim.pressure[1] += dx_ij * fy_i + dx_jk * fy_k;
sim.pressure[2] += dx_ij * fz_i + dx_jk * fz_k;
sim.pressure[3] += dy_ij * fx_i + dy_jk * fx_k;
sim.pressure[4] += dy_ij * fy_i + dy_jk * fy_k;
sim.pressure[5] += dy_ij * fz_i + dy_jk * fz_k;
sim.pressure[6] += dz_ij * fx_i + dz_jk * fx_k;
sim.pressure[7] += dz_ij * fy_i + dz_jk * fy_k;
sim.pressure[8] += dz_ij * fz_i + dz_jk * fz_k;
//
// Add angle energy to accumulator
//
double delta = theta - theta_eq;
sim.angle_energy += 0.5 * theta_k * (delta * delta);
}
}
//
// Faster method to evaluate pair interactions using link cells ( ~ O(N) ).
// Negelects Verlet lists for simplicity; instead, iterates over link cells every time.
// Assumes periodic wrap applied before this routine is called.
//
public static void DoNonbondedFast(DPDSim sim)
{
var N = sim.site_ids.Length;
double cutsq = sim.rcut * sim.rcut;
double sqrt_dt = Math.Sqrt(sim.delta_t);
var ncellx = (int)Math.Floor(sim.cell[0] / sim.rcut);
var ncelly = (int)Math.Floor(sim.cell[1] / sim.rcut);
var ncellz = (int)Math.Floor(sim.cell[2] / sim.rcut);
if (ncellx < 3 || ncelly < 3 || ncellz < 3)
{
DPDError("A cell dimension has fewer than 3 cells; this is a linked list cell error.");
}
var ncells = ncellx * ncelly * ncellz;
//
// If we're using a dynamic simulation cell, regenerate if/when needed.
//
//SetupCells( sim );
if (sim.cell_head.Length != ncells)
{
DPDError("sim.cell_head.Length ({0}) != ncells ({1}); did you call SetupCells()?",
sim.cell_head.Length, ncells);
}
//
// Reset cell head indices.
//
for (var i = 0; i < sim.cell_head.Length; i++)
{
sim.cell_head[i] = -1;
}
//
// Assign sites to cells, update cell head indices and contents.
//
if (sim.cell_next.Length != N)
{
Array.Resize(ref sim.cell_next, N);
}
for (var i = 0; i < N; i++)
{
var j = i * 3;
var cellx = (int)Math.Floor(((sim.r[j + 0] / sim.cell[0]) + 0.5) * ncellx);
var celly = (int)Math.Floor(((sim.r[j + 1] / sim.cell[1]) + 0.5) * ncelly);
var cellz = (int)Math.Floor(((sim.r[j + 2] / sim.cell[2]) + 0.5) * ncellz);
var cell_no = cellx + (celly * ncellx) + (cellz * ncelly * ncellx);
sim.cell_next[i] = sim.cell_head[cell_no];
sim.cell_head[cell_no] = i;
}
//
// Faster version of pairwise interactions using neighbour cells.
//
//
// Loop over all cells
//
for (var cell_no = 0; cell_no < ncellx * ncelly * ncellz; cell_no++)
{
//
// Loop over contents of current cell
//
for (var i = sim.cell_head[cell_no]; i != -1; i = sim.cell_next[i])
{
//
// Loop over contents of neighbour cells ( includes central cell at offset 0 in cell_neighbours )
//
for (var k = 0; k < DPDSim.nneighbours; k++)
{
var j = k; // dummy initialization, to make sure correct type. Value overwritten below.
if (k == 0)
{
j = sim.cell_next[i];
} // same cell: loop over j>i in current cell
else
{
j = sim.cell_head[sim.cell_neighbours[(cell_no * DPDSim.nneighbours) + k]];
} // different cell: loop over all j in other cell
for ( ; j != -1; j = sim.cell_next[j])
{
nonbonded_pair(i, j, cutsq, sqrt_dt, sim);
}
}
}
}
}
private static void nonbonded_pair(int i, int j, double cutsq, double sqrt_dt, DPDSim sim)
{
double dx, dy, dz;
double dx_hat, dy_hat, dz_hat;
double fx, fy, fz;
double vx, vy, vz;
var i_off = i * 3;
var j_off = j * 3;
//
// Ignore bound sites. I should probably check generated code to see this is worth unrolling.
//
for (var k = 0; k < DPDSim.MaxExclusionEntries; k++)
{
if (sim.exclude[(i * DPDSim.MaxExclusionEntries) + k] == j)
{
return;
}
}
//
// Difference in particle positions (minimum image convention is applied) and velocities.
// Try for the early skip, so we don't waste time reading velocities from memory if
// we don't need to (should also help reduce cache pressure etc).
//
dx = sim.r[i_off + 0] - sim.r[j_off + 0];
dy = sim.r[i_off + 1] - sim.r[j_off + 1];
dz = sim.r[i_off + 2] - sim.r[j_off + 2];
VecMinimumImage(dx, dy, dz, ref dx, ref dy, ref dz, ref sim.cell);
double r_mag = (dx * dx + dy * dy + dz * dz);
// Avoid sqrt() until we know it's needed, compare squared distances instead
if (r_mag > cutsq)
{
return;
}
vx = sim.v[i_off + 0] - sim.v[j_off + 0];
vy = sim.v[i_off + 1] - sim.v[j_off + 1];
vz = sim.v[i_off + 2] - sim.v[j_off + 2];
r_mag = Math.Sqrt(r_mag);
dx_hat = dx / r_mag;
dy_hat = dy / r_mag;
dz_hat = dz / r_mag;
double rhat_dot_v = (dx_hat * vx) + (dy_hat * vy) + (dz_hat * vz);
//
// Conservative and random weightings are the same, dissipative
// weight = random weight^2
//
double cons_weight = 1.0 - r_mag / sim.rcut;
double rand_weight = cons_weight;
double diss_weight = rand_weight * rand_weight;
//
// Conservative interaction parameters (interactions defined in kBT)
//
double a = sim.interactions[(sim.site_ids[i] * sim.site_types.Count) + sim.site_ids[j]];
sim.nonbonded_energy += a * (r_mag * ((r_mag / (2.0 * sim.rcut)) - 1) + (sim.rcut / 2.0));
//
// Accumulate conservative force
//
fx = a * cons_weight * dx_hat;
fy = a * cons_weight * dy_hat;
fz = a * cons_weight * dz_hat;
//
// Accumulate dissipative force
//
fx += -sim.fric * diss_weight * rhat_dot_v * dx_hat;
fy += -sim.fric * diss_weight * rhat_dot_v * dy_hat;
fz += -sim.fric * diss_weight * rhat_dot_v * dz_hat;
//
// Accumulate random force - gasdev() returns zero mean, unit variance.
//
double random_number = (double)Ran1.gasdev(ref sim.ran1_value);
fx += sim.sigma * rand_weight * random_number * dx_hat / sqrt_dt;
fx += sim.sigma * rand_weight * random_number * dy_hat / sqrt_dt;
fx += sim.sigma * rand_weight * random_number * dz_hat / sqrt_dt;
//
// Update sim force arrays
//
sim.f[i_off + 0] += fx;
sim.f[i_off + 1] += fy;
sim.f[i_off + 2] += fz;
sim.f[j_off + 0] -= fx;
sim.f[j_off + 1] -= fy;
sim.f[j_off + 2] -= fz;
//
// Pressure tensor contribution
//
sim.pressure[0] += dx * fx;
sim.pressure[1] += dx * fy;
sim.pressure[2] += dx * fz;
sim.pressure[3] += dy * fx;
sim.pressure[4] += dy * fy;
sim.pressure[5] += dy * fz;
sim.pressure[6] += dz * fx;
sim.pressure[7] += dz * fy;
sim.pressure[8] += dz * fz;
//
// Maintain a tally of the number of pair interactions
//
sim.ninteractions += 1.0;
}
//
// Harmonic bonds:
// U(r) = 0.5k( r - r_eq )**2
//
public static void DoBonds(DPDSim sim)
{
double dx, dy, dz;
double dx_hat, dy_hat, dz_hat;
double fx, fy, fz;
var N_bonds = sim.bond_site_indices.Length / 2;
for (var bond_i = 0; bond_i < N_bonds; bond_i++)
{
var i = sim.bond_site_indices[(bond_i * 2) + 0];
var j = sim.bond_site_indices[(bond_i * 2) + 1];
dx = sim.r[(i * 3) + 0] - sim.r[(j * 3) + 0];
dy = sim.r[(i * 3) + 1] - sim.r[(j * 3) + 1];
dz = sim.r[(i * 3) + 2] - sim.r[(j * 3) + 2];
//
// Minimum image separation
//
VecMinimumImage(dx, dy, dz, ref dx, ref dy, ref dz, ref sim.cell);
double dr_mag = Math.Sqrt(dx * dx + dy * dy + dz * dz);
dx_hat = dx / dr_mag;
dy_hat = dy / dr_mag;
dz_hat = dz / dr_mag;
//
// omega = energy, gamma = derivative of energy wrt particle separation
//
double K = sim.bond_k[bond_i];
double r0 = sim.bond_eq[bond_i];
double omega = 0.5 * K * ((dr_mag - r0) * (dr_mag - r0));
double gamma = K * (dr_mag - r0);
//
// Accumulate force on particles due to bond
//
fx = -gamma * dx_hat;
fy = -gamma * dy_hat;
fz = -gamma * dz_hat;
sim.f[(i * 3) + 0] += fx;
sim.f[(i * 3) + 1] += fy;
sim.f[(i * 3) + 2] += fz;
sim.f[(j * 3) + 0] -= fx;
sim.f[(j * 3) + 1] -= fy;
sim.f[(j * 3) + 2] -= fz;
//
// Accumulate bond energy
//
sim.bond_energy += omega;
//
// Accumulate contribution to virial
//
sim.pressure[0] += dx * fx;
sim.pressure[1] += dx * fy;
sim.pressure[2] += dx * fz;
sim.pressure[3] += dy * fx;
sim.pressure[4] += dy * fy;
sim.pressure[5] += dy * fz;
sim.pressure[6] += dz * fx;
sim.pressure[7] += dz * fy;
sim.pressure[8] += dz * fz;
}
}
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);
}
private static void parse_dpd_sim(StreamReader f, DPDSim sim)
{
var delim = new char[] { ' ', ',', '\t' };
string linebuffer;
bool cell_found = false;
ParseState parse_state = ParseState.None;
int site_upto = 0, line_no = 0;
var site = new DPDSiteType();
var mol = new DPDMoleculeType();
mol.Clear();
sim.Clear();
while ((linebuffer = f.ReadLine()) != null)
{
line_no++;
var tokens = linebuffer.Split(delim, StringSplitOptions.RemoveEmptyEntries);
if (tokens.Length < 1)
{
continue;
}
if (tokens[0].Length < 1 || tokens[0][0] == '#')
{
continue;
}
// if we hit an end flag
if (tokens[0] == "end")
{
if (parse_state == ParseState.None)
{
DPDError("Unexpected 'end' token");
}
if (parse_state == ParseState.Molecule)
{
sim.molecule_types.Add(mol);
mol = new DPDMoleculeType();
}
parse_state = ParseState.None;
}
// if parsing the system settings ...
else if (parse_state == ParseState.Settings)
{
var key = tokens[0];
if (key == "kBT")
{
sim.target_kBT = Convert.ToDouble(tokens[1]);
}
else if (key == "sigma")
{
sim.sigma = Convert.ToDouble(tokens[1]);
}
else if (key == "lambda")
{
sim.lambda = Convert.ToDouble(tokens[1]);
}
else if (key == "delta_t")
{
sim.delta_t = Convert.ToDouble(tokens[1]);
}
else if (key == "step_no")
{
sim.step_no = Convert.ToInt32(tokens[1]);
}
else if (key == "max_steps")
{
sim.max_steps = Convert.ToInt32(tokens[1]);
}
else if (key == "save_every")
{
sim.save_every = Convert.ToInt32(tokens[1]);
}
else if (key == "print_every")
{
sim.print_every = Convert.ToInt32(tokens[1]);
}
else if (key == "ran1")
{
sim.ran1_value = Convert.ToInt64(tokens[1]);
}
else if (key == "dumb")
{
sim.i_am_dumb = 1;
}
else if (key == "cell")
{
cell_found = true;
sim.cell[0] = Convert.ToDouble(tokens[1]);
sim.cell[1] = Convert.ToDouble(tokens[2]);
sim.cell[2] = Convert.ToDouble(tokens[3]);
}
else
{
Console.WriteLine("Unknown entry {0} found on line {1} in settings; ignoring.", key, line_no);
}
}
// if parsing the site declarations ...
else if (parse_state == ParseState.Sites)
{
site.name = tokens[0];
site.internal_id = sim.site_types.Count;
sim.site_types.Add(site);
site = new DPDSiteType();
}
// if parsing the nonbonded interaction parameters ...
else if (parse_state == ParseState.Interactions)
{
var N_site_types = sim.site_types.Count;
var i = get_site_type_from_name(tokens[0], sim);
var j = get_site_type_from_name(tokens[1], sim);
// j and l are the internal ids, so use them.
sim.interactions[(i * N_site_types) + j] = Convert.ToDouble(tokens[2]); // symmetrical!
sim.interactions[(j * N_site_types) + i] = sim.interactions[(i * N_site_types) + j];
}
// if parsing a molecule ...
else if (parse_state == ParseState.Molecule)
{
var key = tokens[0];
if (key == "name")
{
mol.name = tokens[1];
}
else if (key == "count")
{
mol.count = Convert.ToInt32(tokens[1]);
}
else if (key == "site")
{
var i = get_site_type_from_name(tokens[1], sim);
if (i == -1)
{
DPDError("Error on line {0}; unable to find a type id for molecule site of type {1} in {2}. Probably undefined.",
line_no, tokens[1], mol.name);
}
mol.site_internal_ids.Add(i);
}
else if (key == "bond")
{
var N = mol.site_internal_ids.Count;
// check sites exist!
for (var i = 0; i < 2; i++)
{
var idx = Convert.ToInt32(tokens[1 + i]);
if (idx < 1 || idx > N)
{
DPDError("Error on line {0}; bond index {1} is invalid.", line_no, idx);
}
mol.bond_site_indices.Add(idx);
}
mol.bond_eq.Add(Convert.ToDouble(tokens[3]));
mol.bond_k.Add(Convert.ToDouble(tokens[4]));
}
else if (key == "angle")
{
var N = mol.site_internal_ids.Count;
// check sites exist!
for (var i = 0; i < 3; i++)
{
var idx = Convert.ToInt32(tokens[1 + i]);
if (idx < 1 || idx > N)
{
DPDError("Error on line {0}; angle index {1} is invalid.", line_no, idx);
}
mol.angle_site_indices.Add(idx);
}
mol.angle_eq.Add(Convert.ToDouble(tokens[4]));
mol.angle_k.Add(Convert.ToDouble(tokens[5]));
}
else
{
Console.WriteLine("Unknown entry {0} found on line {1} in molecule; ignoring.", key, line_no);
}
}
// if parsing the coords ...
else if (parse_state == ParseState.Coords)
{
if (site_upto > sim.site_ids.Length)
{
DPDError("Error on line {0}; this site should not exist", line_no);
}
var i = get_site_type_from_name(tokens[0], sim);
if (i == -1)
{
DPDError("Error on line {0}; this site ( {1} ) is not recognised as a defined site type", line_no, tokens[0]);
}
sim.site_ids[site_upto] = i;
sim.r[(site_upto * 3) + 0] = Convert.ToDouble(tokens[1]);
sim.r[(site_upto * 3) + 1] = Convert.ToDouble(tokens[2]);
sim.r[(site_upto * 3) + 2] = Convert.ToDouble(tokens[3]);
// ignore velocity and force info if start of sim; this can also be used to force reset of info.
if (sim.step_no > 0)
{
if (tokens.Length > 4) // try to get velocities from file
{
if (tokens.Length < 7)
{
DPDError("Error on line {0}; incomplete velocity entry for site! Only {1} value, and expecting 3 ( vx vy vz )", line_no, tokens.Length - 4);
}
sim.v[(site_upto * 3) + 0] = Convert.ToDouble(tokens[4]);
sim.v[(site_upto * 3) + 1] = Convert.ToDouble(tokens[5]);
sim.v[(site_upto * 3) + 2] = Convert.ToDouble(tokens[6]);
}
if (tokens.Length > 7) // try to get forces from file
{
if (tokens.Length < 10)
{
DPDError("Error on line {0}; incomplete force entry for site! Only {1} value, and expecting 3 ( fx fy fz )", line_no, tokens.Length - 7);
}
sim.f[(site_upto * 3) + 0] = Convert.ToDouble(tokens[7]);
sim.f[(site_upto * 3) + 1] = Convert.ToDouble(tokens[8]);
sim.f[(site_upto * 3) + 2] = Convert.ToDouble(tokens[9]);
}
}
site_upto++;
}
// did we find the start of a defined parse section?
else
{
string key = tokens[0];
if (key == "settings")
{
parse_state = ParseState.Settings;
}
else if (key == "sites")
{
parse_state = ParseState.Sites;
}
else if (key == "interactions")
{
var N_site_types = sim.site_types.Count;
if (N_site_types < 1)
{
DPDError("Error on line {0}; attempting to define interactions without sites having been specified.", line_no);
}
Array.Resize(ref sim.interactions, N_site_types * N_site_types);
for (var i = 0; i < sim.interactions.Length; i++)
{
sim.interactions[i] = 0.0;
}
parse_state = ParseState.Interactions;
}
else if (key == "molecule")
{
parse_state = ParseState.Molecule;
}
else if (key == "coords")
{
var N_sites = 0;
foreach (var mt in sim.molecule_types)
{
N_sites += (mt.site_internal_ids.Count * mt.count);
}
Array.Resize(ref sim.site_ids, N_sites);
Array.Resize(ref sim.molecule_ids, N_sites);
Array.Resize(ref sim.r, N_sites * 3);
Array.Resize(ref sim.v, N_sites * 3);
Array.Resize(ref sim.f, N_sites * 3);
Array.Resize(ref sim.v_, N_sites * 3);
Array.Resize(ref sim.f_, N_sites * 3);
parse_state = ParseState.Coords;
}
else
{
DPDError("Unknown parse section '{0}'' on line {1}", key, line_no);
}
}
}
//
// Check for some obvious problems with the input.
//
if (!cell_found)
{
DPDError("cell not defined in DPD sim file");
}
if (sim.cell[0] / 2.0 < sim.rcut || sim.cell[1] / 2.0 < sim.rcut || sim.cell[2] / 2.0 < sim.rcut)
{
DPDError("A cell dimension divided by two is smaller than rcut");
}
if (sim.site_types.Count == 0)
{
DPDError("No sites defined in file");
}
if (sim.molecule_types.Count == 0)
{
DPDError("No molecules defined in file");
}
if (sim.interactions.Length == 0)
{
DPDError("No interactions defined in file");
}
if (sim.site_ids.Length == 0)
{
DPDError("No site coordinates defined in file");
}
if (site_upto != sim.site_ids.Length)
{
DPDError("Error in number of sites found; got {0}, wanted {1}\n", site_upto, sim.site_ids.Length);
}
//
// Print some system information.
//
//
// System settings
//
{
Console.WriteLine("DPD simulation parameters:");
Console.WriteLine("\tstep_no is {0}", sim.step_no);
Console.WriteLine("\tmax_steps is {0}", sim.max_steps);
Console.WriteLine("\tsave_every is {0}", sim.save_every);
Console.WriteLine("\tprint_every is {0}", sim.print_every);
Console.WriteLine("\tdelta_t is {0}", sim.delta_t);
Console.WriteLine("\tran1 initialised with {0}", sim.ran1_value);
Console.WriteLine("\trcut is {0}", sim.rcut);
Console.WriteLine("\tlambda is {0}", sim.lambda);
Console.WriteLine("\tsigma is {0}", sim.sigma);
Console.WriteLine("\tkBT is {0}", sim.target_kBT);
Console.WriteLine("\tcell is {0}, {1}, {2}", sim.cell[0], sim.cell[1], sim.cell[2]);
if (sim.i_am_dumb == 1)
{
Console.WriteLine("\t!!! This simulation is dumb regarding nonbonded interactions !!!");
}
}
//
// Site types
//
Console.WriteLine("{0} site types:", sim.site_types.Count);
for (var i = 0; i < sim.site_types.Count; i++)
{
Console.WriteLine("\t{0}; (internal {1})", sim.site_types[i].name, sim.site_types[i].internal_id);
}
//
// Molecule types
//
Console.WriteLine("{0} molecule types:", sim.molecule_types.Count);
for (int mi = 0; mi < sim.molecule_types.Count; mi++)
{
Console.WriteLine("\t{0}; {1} counts in system:", sim.molecule_types[mi].name, sim.molecule_types[mi].count);
Console.WriteLine("\t\t{0} sites", sim.molecule_types[mi].site_internal_ids.Count);
for (int si = 0; si < sim.molecule_types[mi].site_internal_ids.Count; si++)
{
var id = sim.molecule_types[mi].site_internal_ids[si];
Console.WriteLine("\t\t\t{0}, (id {1})", sim.site_types[id].name, sim.site_types[id].internal_id);
}
var n_bonds = sim.molecule_types[mi].bond_site_indices.Count / 2;
Console.WriteLine("\t\t{0} bonds", n_bonds);
for (var bi = 0; bi < n_bonds; bi++)
{
Console.WriteLine("\t\t\t{0} - {1} : eq length {2:F3}, k {3:F3}",
sim.molecule_types[mi].bond_site_indices[bi * 2 + 0],
sim.molecule_types[mi].bond_site_indices[bi * 2 + 1],
sim.molecule_types[mi].bond_eq[bi],
sim.molecule_types[mi].bond_k[bi]);
}
var n_angles = sim.molecule_types[mi].angle_site_indices.Count / 3;
Console.WriteLine("\t\t{0} angles", n_angles);
for (var ai = 0; ai < n_angles; ai++)
{
Console.WriteLine("\t\t\t{0} - {1} - {2} : eq length {3:F3}, k {4:F3}",
sim.molecule_types[mi].angle_site_indices[ai * 2 + 0],
sim.molecule_types[mi].angle_site_indices[ai * 2 + 1],
sim.molecule_types[mi].angle_site_indices[ai * 2 + 1],
sim.molecule_types[mi].angle_eq[ai],
sim.molecule_types[mi].angle_k[ai]);
}
}
//
// Nonbonded interaction table
//
{
var N_site_types = sim.site_types.Count;
Console.Write("{0} interactions (defined in kBT):\n{1,12:S}", N_site_types, " ");
for (var i = 0; i < N_site_types; i++)
{
Console.Write("\t{0,12:S}", sim.site_types[i].name);
}
Console.WriteLine("");
for (var i = 0; i < N_site_types; i++)
{
Console.Write("\t{0,12:S}", sim.site_types[i].name);
for (var j = 0; j < N_site_types; j++)
{
Console.Write("\t{0,9:F3}", sim.interactions[(i * N_site_types) + j]);
}
Console.WriteLine("");
}
}
//
// Check the list of sites agrees with the types expected from the molecule definitions
//
{
var l = 0;
for (var mi = 0; mi < sim.molecule_types.Count; mi++)
{
for (var j = 0; j < sim.molecule_types[mi].count; j++)
{
for (var k = 0; k < sim.molecule_types[mi].site_internal_ids.Count; k++)
{
var expected_type = sim.molecule_types[mi].site_internal_ids[k];
var actual_type = sim.site_ids[l];
var expected_name = sim.site_types[expected_type].name;
var actual_name = sim.site_types[actual_type].name;
if (actual_type != expected_type)
{
DPDError("Error in site id; wanted {0} ( \"{1}\" from molecule \"{2}\" number {3}, atom {4} ) but found {5} ( \"{6}\" )",
expected_type, expected_name,
sim.molecule_types[mi].name,
j + 1, k + 1,
actual_type, actual_name);
}
l++;
}
}
}
}
Console.WriteLine("{0} sites", sim.site_ids.Length);
}
//
// Print some useful information to the console
//
public static void PrintSimInfo(DPDSim sim, double cpu_time)
{
var com = new double[3]; // centre of mass
var mom = new double[3]; // net momentum
var N_sites = sim.site_ids.Length;
var N_bonds = sim.bond_site_indices.Length;
var N_angles = sim.angle_site_indices.Length;
//
// Determine current centre of mass and net momentum of the system
//
com[0] = com[1] = com[2] = 0.0;
mom[0] = mom[1] = mom[2] = 0.0;
for (var i = 0; i < N_sites; i++)
{
com[0] += sim.r[(i * 3) + 0];
com[1] += sim.r[(i * 3) + 1];
com[2] += sim.r[(i * 3) + 2];
var vx = sim.v[(i * 3) + 0];
var vy = sim.v[(i * 3) + 1];
var vz = sim.v[(i * 3) + 2];
mom[0] += vx;
mom[1] += vy;
mom[2] += vz;
}
com[0] = com[0] / N_sites;
com[1] = com[1] / N_sites;
com[2] = com[2] / N_sites;
//
// Estimate kBT via ensemble average kinetic energy of particle ( KE_p = <1/2 m.v^2> ):
// KE_p = 3/2 kBT ; kBT = 2/3 KE_p
//
var kBT = (2.0 / 3.0) * (sim.kinetic_energy / N_sites);
Console.WriteLine("Step {0}/{1}, sim time {2:F2}, CPU time {3:F0}s:",
sim.step_no, sim.max_steps, sim.step_no * sim.delta_t, cpu_time);
Console.WriteLine("\tTotal energy : {0,12:F6}",
sim.kinetic_energy + sim.nonbonded_energy + sim.bond_energy + sim.angle_energy);
Console.WriteLine("\tKinetic energy : {0,12:F6} ( Average {1,12:F6}, target kBT {2,12:F6}, current kBT {3,12:F6}",
sim.kinetic_energy, sim.kinetic_energy / N_sites, sim.target_kBT, kBT);
Console.WriteLine("\tNonbonded energy : {0,12:F6} ( Average {1,12:F6} from {2:F0} collisions )",
sim.nonbonded_energy, sim.nonbonded_energy / sim.ninteractions, sim.ninteractions);
if (N_bonds > 0)
{
Console.WriteLine("\tBond energy : {0,12:F6} ( Average {1,12:F6} )",
sim.bond_energy, sim.bond_energy / N_bonds);
}
else
{
Console.WriteLine("\tBond energy : 0");
}
if (N_angles > 0)
{
Console.WriteLine("\tAngle energy : {0,12:F6} ( Average {1,12:F6} )",
sim.angle_energy, sim.angle_energy / N_angles);
}
else
{
Console.WriteLine("\tangle energy : 0");
}
Console.WriteLine("\tPressure : {0,12:F6} {1,12:F6} {2,12:F6}",
sim.pressure[0], sim.pressure[1], sim.pressure[2]);
Console.WriteLine("\t {0,12:F6} {1,12:F6} {2,12:F6}",
sim.pressure[3], sim.pressure[4], sim.pressure[5]);
Console.WriteLine("\t {0,12:F6} {1,12:F6} {2,12:F6}",
sim.pressure[6], sim.pressure[7], sim.pressure[8]);
Console.WriteLine("\tSystem centre of mass = {0,12:F6} {1,12:F6} {2,12:F6}", com[0], com[1], com[2]);
Console.WriteLine("\tNet system momentum = {0,12:F6} {1,12:F6} {2,12:F6}", mom[0], mom[1], mom[2]);
Console.WriteLine("\n");
}
//
// Save a DPD sim file, suitable for loading in as a restart point.
//
public static void SaveSim(StreamWriter f, DPDSim sim)
{
var N_site_types = sim.site_types.Count;
var N_mol_types = sim.molecule_types.Count;
//
// Settings
//
f.WriteLine("settings");
f.WriteLine("\tstep_no {0}", sim.step_no);
f.WriteLine("\tmax_steps {0}", sim.max_steps);
f.WriteLine("\tdelta_t {0}", sim.delta_t);
f.WriteLine("\tlambda {0}", sim.lambda);
f.WriteLine("\tsigma {0}", sim.sigma);
f.WriteLine("\tkBT {0}", sim.target_kBT);
f.WriteLine("\tran1 {0}", sim.ran1_value);
f.WriteLine("\tsave_every {0}", sim.save_every);
f.WriteLine("\tprint_every {0}", sim.print_every);
f.WriteLine("\tcell {0:G} {1:G} {2:G}\n", sim.cell[0], sim.cell[1], sim.cell[2]);
f.WriteLine("end");
f.WriteLine("");
//
// Sites
//
f.WriteLine("sites");
for (var i = 0; i < N_site_types; i++)
{
f.WriteLine("\t{0}", sim.site_types[i].name);
}
f.WriteLine("end");
f.WriteLine("");
//
// Interactions
//
f.WriteLine("interactions");
for (var i = 0; i < N_site_types; i++)
{
for (var j = i; j < N_site_types; j++)
{
f.WriteLine("\t{0}\t{1}\t{2}\n",
sim.site_types[i].name, sim.site_types[j].name, sim.interactions[(i * N_site_types) + j]);
}
}
f.WriteLine("end");
f.WriteLine("");
//
// Molecules
//
for (var i = 0; i < N_mol_types; i++)
{
write_molecule_type(f, sim.molecule_types[i], sim);
f.WriteLine("");
}
//
// Coords
//
f.WriteLine("coords");
for (var i = 0; i < sim.site_ids.Length; i++)
{
var site_id = sim.site_ids[i];
f.WriteLine("\t{0}", sim.site_types[site_id].name);
f.WriteLine("\t{0,12:F6} {1,12:F6} {2,12:F6}", sim.r[(i * 3) + 0], sim.r[(i * 3) + 1], sim.r[(i * 3) + 2]);
f.WriteLine("\t{0,12:F6} {1,12:F6} {2,12:F6}", sim.v[(i * 3) + 0], sim.v[(i * 3) + 1], sim.v[(i * 3) + 2]);
f.WriteLine("\t{0,12:F6} {1,12:F6} {2,12:F6}", sim.f[(i * 3) + 0], sim.f[(i * 3) + 1], sim.f[(i * 3) + 2]);
}
f.WriteLine("end");
f.WriteLine("");
}
public static void LoadSim(StreamReader f, DPDSim sim)
{
parse_dpd_sim(f, sim);
//
// How many bonds and angles do we need, given the molecule definitions?
//
int N_bonds = 0;
int N_angles = 0;
foreach (var mol in sim.molecule_types)
{
N_bonds += mol.count * mol.bond_k.Count;
N_angles += mol.count * mol.angle_k.Count;
}
Array.Resize(ref sim.bond_site_indices, N_bonds * 2);
Array.Resize(ref sim.bond_eq, N_bonds);
Array.Resize(ref sim.bond_k, N_bonds);
Array.Resize(ref sim.angle_site_indices, N_angles * 3);
Array.Resize(ref sim.angle_eq, N_angles);
Array.Resize(ref sim.angle_k, N_angles);
//
// Populate system bond and angle arrays using molecule definitions and counts
//
int sys_bond_upto = 0;
int sys_angle_upto = 0;
int sys_molecule_id = 0;
int offset = 0; // start index into system sites for the current molecule
foreach (var mol in sim.molecule_types)
{
for (var mol_inst = 0; mol_inst < mol.count; mol_inst++)
{
var N = mol.bond_k.Count;
for (var bi = 0; bi < N; bi++)
{
var i = offset + mol.bond_site_indices[(bi * 2) + 0];
var j = offset + mol.bond_site_indices[(bi * 2) + 1];
var b_eq = mol.bond_eq[bi];
var b_k = mol.bond_k[bi];
sim.bond_site_indices[sys_bond_upto * 2 + 0] = i - 1; // -1 : unit based index -> zero based index
sim.bond_site_indices[sys_bond_upto * 2 + 1] = j - 1;
sim.bond_eq[sys_bond_upto] = b_eq;
sim.bond_k[sys_bond_upto] = b_k;
sys_bond_upto++;
}
N = mol.angle_k.Count;
for (var ai = 0; ai < N; ai++)
{
var i = offset + mol.angle_site_indices[(ai * 3) + 0];
var j = offset + mol.angle_site_indices[(ai * 3) + 1];
var k = offset + mol.angle_site_indices[(ai * 3) + 2];
var a_eq = mol.angle_eq[ai];
var a_k = mol.angle_k[ai];
sim.angle_site_indices[sys_angle_upto * 3 + 0] = i - 1; // -1 : unit based index -> zero based index
sim.angle_site_indices[sys_angle_upto * 3 + 1] = j - 1;
sim.angle_site_indices[sys_angle_upto * 3 + 2] = k - 1;
sim.angle_eq[sys_angle_upto] = a_eq;
sim.angle_k[sys_angle_upto] = a_k;
sys_angle_upto++;
}
N = mol.site_internal_ids.Count;
for (var i = 0; i < N; i++)
{
sim.molecule_ids[offset + i] = sys_molecule_id;
}
sys_molecule_id++;
offset += mol.site_internal_ids.Count; // update current site offset for bond indices.
}
}
//
// Nonbonded exclusion lists; used in nonbonded force calculations.
// MaxExclusionEntries suggested to be 4.
// Only bonds used here; angles also trivial via i,k sites of angle i-j-k.
//
var MaxExclusions = DPDSim.MaxExclusionEntries;
Array.Resize(ref sim.exclude, sim.site_ids.Length * MaxExclusions);
for (var i = 0; i < sim.exclude.Length; i++)
{
sim.exclude[i] = -1;
}
for (var bi = 0; bi < sim.bond_k.Length; bi++)
{
var i = sim.bond_site_indices[(bi * 2) + 0];
var j = sim.bond_site_indices[(bi * 2) + 1];
// i exclusion entry for j
var l = 0;
while (l < MaxExclusions && sim.exclude[(i * MaxExclusions) + l] != -1)
{
l++;
}
if (l >= MaxExclusions)
{
DPDError("Too few exclusion entries defined (1); increase DPDsim.MaxExclusionEntries");
}
sim.exclude[(i * MaxExclusions) + l] = j;
// j exclusion entry for i
l = 0;
while (l < MaxExclusions && sim.exclude[(j * MaxExclusions) + l] != -1)
{
l++;
}
if (l >= MaxExclusions)
{
DPDError("Too few exclusion entries defined (2); increase DPDsim.MaxExclusionEntries");
}
sim.exclude[(j * MaxExclusions) + l] = i;
}
sim.ZeroNetMomentum();
//
// Should we initialize the system velocities, or leave the existing values?
//
if (sim.step_no < 1)
{
Console.WriteLine("step_no < 1, assuming system initialisation required; site velocities set from a Gaussian distribution.");
sim.step_no = 1;
sim.SetInitialVelocities();
}
//
// Wrap particle positions that lie outside the periodic cell
//
{
for (var i = 0; i < sim.site_ids.Length; i++)
{
var j = i * 3;
var x = sim.r[j + 0];
var y = sim.r[j + 1];
var z = sim.r[j + 2];
VecMinimumImage(x, y, z, ref x, ref y, ref z, ref sim.cell);
sim.r[j + 0] = x;
sim.r[j + 1] = y;
sim.r[j + 2] = z;
}
}
//
// Link cell data only needs to be set up once if the cell is constant
//
sim.SetupCells();
//
// Calculate friction coefficient from sigma; sigma^2 = 2*fric*kBT
//
sim.fric = (sim.sigma * sim.sigma) / (2.0 * sim.target_kBT);
//
// Initialize ran1() with the seed provided
//
Ran1.ran1(ref sim.ran1_value);
}
