private void SaveDistances(String rfilename)
{
LabelingPosition l1, l2;
LabelingPosition[] l1index = new LabelingPosition[dist.Count];
LabelingPosition[] l2index = new LabelingPosition[dist.Count];
Double R;
using (StreamWriter sw = new StreamWriter(rfilename + "_Rmp.txt", false))
{
sw.Write("Structure\tNumber");
for (Int32 i = 0; i < dist.Count; i++)
{
l1 = labelingpos.Find(dist[i].Position1);
l2 = labelingpos.Find(dist[i].Position2);
l1index[i] = l1;
l2index[i] = l2;
sw.Write('\t' + l1.Name + '_' + l2.Name);
}
sw.WriteLine();
for (Int32 j = 0; j < _dataToSave.Length; j++)
{
sw.Write(filenametextBox.Text + _dataToSave[j].InternalNumber.ToString() + '\t' + _dataToSave[j].InternalNumber.ToString());
for (Int32 i = 0; i < dist.Count; i++)
{
sw.Write('\t' + _dataToSave[j].ModelDistance(l1index[i], l2index[i]).ToString("F3"));
}
sw.WriteLine();
}
sw.Close();
}
// saving converted distances if requested
if (dist.DataType != DistanceDataType.Rmp)
{
using (StreamWriter sw = new StreamWriter(rfilename + '_' + dist.DataType.ToString() + ".txt", false))
{
sw.Write("Structure\tNumber");
for (Int32 i = 0; i < dist.Count; i++)
{
l1 = labelingpos.Find(dist[i].Position1);
l2 = labelingpos.Find(dist[i].Position2);
sw.Write('\t' + l1.Name + '_' + l2.Name);
}
sw.WriteLine();
for (Int32 j = 0; j < _dataToSave.Length; j++)
{
sw.Write(filenametextBox.Text + _dataToSave[j].InternalNumber.ToString() + '\t' + _dataToSave[j].InternalNumber.ToString());
for (Int32 i = 0; i < dist.Count; i++)
{
R = (l1index[i].Dye != DyeType.Unknown && l2index[i].Dye != DyeType.Unknown) ?
Distance.Convert(_dataToSave[j].ModelDistance(l1index[i], l2index[i]), _globalcf) : _dataToSave[j].ModelDistance(l1index[i], l2index[i]);
sw.Write('\t' + R.ToString("F3"));
}
sw.WriteLine();
}
sw.Close();
}
}
}
private void PrepareSimulation()
{
// molecules
Nmolecules = _molecules.Count;
int maxatomsincluster = 0;
for (int i = 0; i < Nmolecules; i++)
{
minmass = Math.Min(minmass, _molecules[i].Mass);
maxatomsincluster = Math.Max(maxatomsincluster, _molecules[i].MaxAtomsInCluster);
}
// labeling positions
int im;
labelingpos_cm = new LabelingPositionList();
labelingpos_cm.AddRange(this._labelingpositions);
lpossim = new Vector3[labelingpos_cm.Count];
LtoM = new int[labelingpos_cm.Count];
// convert to local coordinates
for (int i = 0; i < labelingpos_cm.Count; i++)
{
im = _molecules.FindIndex(labelingpos_cm[i].Molecule);
LtoM[i] = im;
labelingpos_cm[i] -= _molecules[im].CM;
lpossim[i] = labelingpos_cm[i];
}
// distances
Distance dist_i;
DtoL1 = new int[_distances.Count];
DtoM1 = new int[_distances.Count];
DtoL2 = new int[_distances.Count];
DtoM2 = new int[_distances.Count];
kplus = new double[_distances.Count];
kminus = new double[_distances.Count];
drmaxplus = new double[_distances.Count];
drmaxminus = new double[_distances.Count];
double minerror = double.MaxValue;
for (int i = 0; i < _distances.Count; i++)
{
DtoL1[i] = labelingpos_cm.FindIndex(_distances[i].Position1);
DtoM1[i] = _molecules.FindIndex(labelingpos_cm.Find(_distances[i].Position1).Molecule);
DtoL2[i] = labelingpos_cm.FindIndex(_distances[i].Position2);
DtoM2[i] = _molecules.FindIndex(labelingpos_cm.Find(_distances[i].Position2).Molecule);
// check if bond
dist_i = _distances[i];
dist_i.IsBond = (labelingpos_cm[DtoL1[i]].Dye == DyeType.Unknown && labelingpos_cm[DtoL1[i]].AVData.AtomID > 0 &&
labelingpos_cm[DtoL1[i]].AVData.AVType == AVSimlationType.None && labelingpos_cm[DtoL2[i]].Dye == DyeType.Unknown &&
labelingpos_cm[DtoL2[i]].AVData.AtomID > 0 && labelingpos_cm[DtoL2[i]].AVData.AVType == AVSimlationType.None);
_distances[i] = dist_i;
// if bond, set small vdW radii to "exclude" from clashing
if (dist_i.IsBond)
{
foreach (var lp in new[] { labelingpos_cm[DtoL1[i]], labelingpos_cm[DtoL2[i]] })
{
int m = _molecules.FindIndex(lp.Molecule);
int natom = Array.BinarySearch <int>(_molecules[m].OriginalAtomID, lp.AVData.AtomID);
_molecules[m].vdWR[natom] = AtomData.vdWRNoClash;
int natom_cluster = Array.FindIndex <int>(_molecules[m].ClusteredAtomOriginalIndex, n => n == natom);
if (natom_cluster >= 0)
{
_molecules[m].ClusteredAtomvdwR[natom_cluster] = AtomData.vdWRNoClash;
System.Runtime.InteropServices.Marshal.Copy(new[] { (float)AtomData.vdWRNoClash }, 0,
FpsNativeWrapper.Aligned16(_molecules[m].XYZvdwRVectorArray) + (4 * natom_cluster + 3) * sizeof(float), 1);
}
}
}
// "spring constants"
kplus[i] = 2.0 / _distances[i].ErrPlus / _distances[i].ErrPlus;
kminus[i] = 2.0 / _distances[i].ErrMinus / _distances[i].ErrMinus;
//Console.Out.WriteLine("distance#" + i + " k+= " + kplus[i] + " k-= " + kminus[i] + " err+ " + _distances[i].ErrPlus + " err- " + _distances[i].ErrMinus);
drmaxplus[i] = SimulationParameters.MaxForce / kplus[i];
drmaxminus[i] = -SimulationParameters.MaxForce / kminus[i];
minerror = Math.Min(minerror, Math.Min(_distances[i].ErrPlus, _distances[i].ErrMinus));
}
// simulation parameters
kclash = 2.0 / SimulationParameters.ClashTolerance / SimulationParameters.ClashTolerance;
drmaxclash = -SimulationParameters.MaxForce / kclash;
dr4dt = Math.Min(SimulationParameters.ClashTolerance * 0.5, minerror);
}