public Compound()
{
name = "";
atoms = new List <Atom>();
crystalCell = new CrystalCell();
dummy = false;
}
private void BuildCompound()
{
if (!_compoundSelected || !_groupSelected)
{
return;
}
_multipliedAtoms.Clear();
MainViewport.Children.Clear();
_atomCell = _compound.CrystalCell;
try
{
_compoundVisual =
new CompoundVisual(_compound, _selectedSpaceGroup, _selectableModels, _multipliedAtoms);
}
catch (EvaluateException)
{
MessageBox.Show("Ошибка в записях пространственной группы! Ячейка построена неправильно!");
return;
}
MainViewport.Children.Add(_compoundVisual);
MoveFromCenter(_compoundVisual);
ModelBuilder.BuildDiscreteAxis(out _discreteYAxis, out _discreteXAxis, out _discreteZAxis, _atomCell);
_discreteAxisGroup.Children.Clear();
_discreteAxisGroup.Children.Add(_discreteXAxis);
_discreteAxisGroup.Children.Add(_discreteYAxis);
_discreteAxisGroup.Children.Add(_discreteZAxis);
ModelVisual3D axisModelVisual = new ModelVisual3D();
AmbientLight ambientLight = new AmbientLight(Colors.Gray);
DirectionalLight directionalLight =
new DirectionalLight(Colors.Gray, new Vector3D(-1.0, -3.0, -2.0));
_discreteAxisGroup.Children.Add(ambientLight);
_discreteAxisGroup.Children.Add(directionalLight);
axisModelVisual.Content = _discreteAxisGroup;
AxisViewport.Children.Add(axisModelVisual);
}
private static double CalculatePolyhedronVolume(List <Atom> oxygenAtoms, CrystalCell crystalCell)
{
Vector3D aVector = new Vector3D(oxygenAtoms[0].X * crystalCell.YAxisL, oxygenAtoms[0].Y * crystalCell.ZAxisL, oxygenAtoms[0].Z * crystalCell.XAxisL);
Vector3D bVector = new Vector3D(oxygenAtoms[1].X * crystalCell.YAxisL, oxygenAtoms[1].Y * crystalCell.ZAxisL, oxygenAtoms[1].Z * crystalCell.XAxisL);
Vector3D cVector = new Vector3D(oxygenAtoms[2].X * crystalCell.YAxisL, oxygenAtoms[2].Y * crystalCell.ZAxisL, oxygenAtoms[2].Z * crystalCell.XAxisL);
Vector3D dVector = new Vector3D(oxygenAtoms[3].X * crystalCell.YAxisL, oxygenAtoms[3].Y * crystalCell.ZAxisL, oxygenAtoms[3].Z * crystalCell.XAxisL);
var volume = Math.Abs(
Vector3D.DotProduct(
Vector3D.Subtract(aVector, dVector),
Vector3D.CrossProduct(
Vector3D.Subtract(bVector, dVector),
Vector3D.Subtract(cVector, dVector)
)
)
);
return(volume);
}
private void Window_Loaded(object sender, RoutedEventArgs e)
{
_groupSelected = false;
_compoundSelected = false;
_xLabel.Content = "Y";
_yLabel.Content = "Z";
_zLabel.Content = "X";
_xLabel.FontSize = 25;
_yLabel.FontSize = 25;
_zLabel.FontSize = 25;
_multipliedAtoms = new List <Atom>();
_atomCell = new CrystalCell();
_theCamera.Width = 90;
_axisSceneCamera.Width = 90;
MainViewport.Camera = _theCamera;
AxisViewport.Camera = _axisSceneCamera;
_theCamera.PositionCamera(_atomCell);
_axisSceneCamera.PositionCamera();
}
public static List <Atom> CalculatePolyhedra(List <Atom> atoms, double Yx, double Zy, double Xz, CrystalCell crystalCell)
{
List <Atom> oxygensWithTranslations = new List <Atom>();
var result = atoms.Where(a => a.Element[0] == 'O');
List <Atom> oxygens = result.ToList();
foreach (Atom ox in oxygens)
{
AddToList(oxygensWithTranslations, ox);
AddToList(oxygensWithTranslations, new Atom(ox.Element, (ox.X + 1).ToString(), ox.Y.ToString(), ox.Z.ToString(), ox.Brush));
AddToList(oxygensWithTranslations, new Atom(ox.Element, (ox.X - 1).ToString(), ox.Y.ToString(), ox.Z.ToString(), ox.Brush));
AddToList(oxygensWithTranslations, new Atom(ox.Element, ox.X.ToString(), (ox.Y + 1).ToString(), ox.Z.ToString(), ox.Brush));
AddToList(oxygensWithTranslations, new Atom(ox.Element, ox.X.ToString(), (ox.Y - 1).ToString(), ox.Z.ToString(), ox.Brush));
AddToList(oxygensWithTranslations, new Atom(ox.Element, ox.X.ToString(), ox.Y.ToString(), (ox.Z + 1).ToString(), ox.Brush));
AddToList(oxygensWithTranslations, new Atom(ox.Element, ox.X.ToString(), ox.Y.ToString(), (ox.Z - 1).ToString(), ox.Brush));
}
List <Atom> allOxygens = new List <Atom>();
foreach (Atom atom in atoms.Where(a => a.Element[0] != 'O'))
{
var res = oxygensWithTranslations.Where(a => a.Element[0] == 'O').OrderBy(a => Distance(atom, a)).Take(4); //oxygens_with_translations
if (CheckIfPointIsInTetrahydron(atom, res.ToList()))
{
allOxygens = allOxygens.Concat(res.ToList()).ToList();
atom.hasPolyhedra = true;
atom.PolyhedraAtoms = res.ToList();
atom.PolyhedronVolume = CalculatePolyhedronVolume(res.ToList(), crystalCell);
}
}
return(allOxygens);
}
public AtomVisual(Atom atom, string atomColor, SpaceGroupCl selectedSpaceGroup, CrystalCell atomCell,
List <Atom> multipliedAtoms, double xAxisL = 0, double yAxisL = 0, double zAxisL = 0)
{
if (selectedSpaceGroup == null)
{
throw new NotImplementedException();
}
this.atom = atom;
Content = MiscModel3DGroup;
double atomVisualSize = 0.4;
if (atom.Element[0] == 'O' && (atom.Element[1] != 's'))
{
atomVisualSize = 0.2;
}
//Model3DGroup atomRepro = new Model3DGroup();
List <Atom> atomReproList = new List <Atom>();
for (int i = 0; i < selectedSpaceGroup.Expressions.Length; i += 3)
{
double X = SpaceGroupCl.Evaluate(selectedSpaceGroup.Expressions[i + 1], 0, atom.Y, 0); //сухие координаты
double Y = SpaceGroupCl.Evaluate(selectedSpaceGroup.Expressions[i + 2], 0, 0, atom.Z);
double Z = SpaceGroupCl.Evaluate(selectedSpaceGroup.Expressions[i], atom.X, 0, 0);
if (X < 0)
{
X += 1;
}
if (Y < 0)
{
Y += 1;
}
if (Z < 0)
{
Z += 1;
}
if (X > 1)
{
X -= 1;
}
if (Y > 1)
{
Y -= 1;
}
if (Z > 1)
{
Z -= 1;
}
//
double a = atomCell.YAxisL;
double b = atomCell.ZAxisL;
double c = atomCell.XAxisL;
double xC = c * Math.Cos(ToRadians(atomCell.Gamma));
double yC = (b * c * Math.Cos(ToRadians(atomCell.Beta)) - xC * b * Math.Cos(ToRadians(atomCell.Alpha))) /
b * Math.Sin(ToRadians(atomCell.Alpha));
double zC = Math.Sqrt(c * c - xC * xC - yC * yC);
Vector3D xVector = new Vector3D(a * X, 0, 0);
Vector3D oyVector = new Vector3D(b * Math.Cos(ToRadians(atomCell.Alpha)) * Y, b * Math.Sin(ToRadians(atomCell.Alpha)) * Y, 0);
Vector3D zVector = new Vector3D(xC * Z, yC * Z, zC * Z);
Vector3D xyVector = Vector3D.Add(xVector, oyVector);
Vector3D xyzVector = Vector3D.Add(xyVector, zVector);
//
var addedAtom = new Atom(atom.Element, Z.ToString(), X.ToString(), Y.ToString(), null);
if (multipliedAtoms.Contains(addedAtom))
{
continue;
}
multipliedAtoms.Add(addedAtom);
AtomVisual multipliedAtomVisual = new AtomVisual((Point3D)xyzVector, atomVisualSize, atomColor, addedAtom);
Children.Add(multipliedAtomVisual);
atomReproList.Add(new Atom(atom.Element, Z.ToString(), X.ToString(), Y.ToString(), atom.Brush));
}
}
public static void PositionCamera(this OrthographicCamera TheCamera, CrystalCell atomCell)
{
TheCamera.Position = new Point3D(0, atomCell.ZAxisL / 2, +50);
TheCamera.LookDirection = new Vector3D(0, 0, -1);
TheCamera.UpDirection = new Vector3D(0, 1, 0);
}
public static GeometryModel3D DrawSinglePolyhedra(this MeshGeometry3D polyhedraMesh, Atom atom, CrystalCell atomCell, int nOfVertices)
{
// GENERAL CASE//
int i = 0;
Point3D point0 = new Point3D(atom.PolyhedraAtoms[i].Y * atomCell.YAxisL, atom.PolyhedraAtoms[i].Z * atomCell.ZAxisL, atom.PolyhedraAtoms[i].X * atomCell.XAxisL);
Point3D point1 = new Point3D(atom.PolyhedraAtoms[i + 1].Y * atomCell.YAxisL, atom.PolyhedraAtoms[i + 1].Z * atomCell.ZAxisL, atom.PolyhedraAtoms[i + 1].X * atomCell.XAxisL);
Point3D point2 = new Point3D(atom.PolyhedraAtoms[i + 2].Y * atomCell.YAxisL, atom.PolyhedraAtoms[i + 2].Z * atomCell.ZAxisL, atom.PolyhedraAtoms[i + 2].X * atomCell.XAxisL);
Point3D point3 = new Point3D(atom.PolyhedraAtoms[i + 3].Y * atomCell.YAxisL, atom.PolyhedraAtoms[i + 3].Z * atomCell.ZAxisL, atom.PolyhedraAtoms[i + 3].X * atomCell.XAxisL);
AddSegment(polyhedraMesh, point0, point1, new Vector3D(0, 1, 0), 0.04);
AddSegment(polyhedraMesh, point0, point2, new Vector3D(0, 1, 0), 0.04);
AddSegment(polyhedraMesh, point0, point3, new Vector3D(0, 1, 0), 0.04);
AddSegment(polyhedraMesh, point1, point3, new Vector3D(0, 1, 0), 0.04);
AddSegment(polyhedraMesh, point1, point2, new Vector3D(0, 1, 0), 0.04);
AddSegment(polyhedraMesh, point2, point3, new Vector3D(0, 1, 0), 0.04);
AddTriangle(polyhedraMesh, point0, point1, point2);
AddTriangle(polyhedraMesh, point0, point1, point3);
AddTriangle(polyhedraMesh, point1, point2, point3);
AddTriangle(polyhedraMesh, point0, point2, point3);
DiffuseMaterial qDiffTransYellow =
new DiffuseMaterial(new SolidColorBrush(System.Windows.Media.Color.FromArgb(64, 255, 255, 0)));
SpecularMaterial qSpecTransWhite =
new SpecularMaterial(new SolidColorBrush(System.Windows.Media.Color.FromArgb(128, 255, 255, 255)), 30.0);
MaterialGroup qOuterMaterial = new MaterialGroup();
qOuterMaterial.Children.Add(qDiffTransYellow);
qOuterMaterial.Children.Add(qSpecTransWhite);
GeometryModel3D polyhedraModel = new GeometryModel3D(polyhedraMesh, qOuterMaterial);
polyhedraModel.BackMaterial = qOuterMaterial;
return(polyhedraModel);
}
public static void BuildDiscreteAxis(out GeometryModel3D discreteYAxisModel, out GeometryModel3D discreteXAxisModel, out GeometryModel3D discreteZAxisModel, CrystalCell crystalCell)
{
MeshGeometry3D xMesh = new MeshGeometry3D();
MeshGeometry3D yMesh = new MeshGeometry3D();
MeshGeometry3D zMesh = new MeshGeometry3D();
Point3D origin = new Point3D(0, 0, 0);
const double length = 5;
double a = length;
double b = length;
double c = length;
//Y (normal: X):
Point3D xmax = new Point3D(5, 0, 0);
yMesh.AddSegment(origin, xmax, new Vector3D(0, 1, 0), 0.1);
Vector3D vX = xmax - origin;
vX.Normalize();
Vector3D perpX = Vector3D.CrossProduct(vX, new Vector3D(0, 1, 0));
perpX.Normalize();
Vector3D v1X = ScaleVector(-vX + perpX, 1);
Vector3D v2X = ScaleVector(-vX - perpX, 1);
yMesh.AddSegment(xmax, xmax + v1X, new Vector3D(0, 1, 0), 0.1);
yMesh.AddSegment(xmax, xmax + v2X, new Vector3D(0, 1, 0), 0.1);
Vector3D perpX1 = Vector3D.CrossProduct(vX, new Vector3D(0, 0, 1));
perpX1.Normalize();
Vector3D v1X1 = ScaleVector(-vX + perpX1, 1);
Vector3D v2X1 = ScaleVector(-vX - perpX1, 1);
yMesh.AddSegment(xmax, xmax + v1X1, new Vector3D(0, 0, 1), 0.1);
yMesh.AddSegment(xmax, xmax + v2X1, new Vector3D(0, 0, 1), 0.1);
SolidColorBrush axesBrush = Brushes.Green;
DiffuseMaterial yAxisMaterial = new DiffuseMaterial(axesBrush);
discreteYAxisModel = new GeometryModel3D(yMesh, yAxisMaterial);
//Z (normal: Y):
double x_c = c * Math.Cos(ToRadians(crystalCell.Alpha));
double y_c = (b * c * Math.Cos(ToRadians(crystalCell.Beta)) - x_c * b * Math.Cos(ToRadians(crystalCell.Gamma)))
/ b * Math.Sin(ToRadians(crystalCell.Gamma));
//double z_c = c * c - x_c * x_c - y_c * y_c;
Point3D yMax = new Point3D(x_c, 5, y_c);
zMesh.AddSegment(origin, yMax, new Vector3D(1, 0, 0), 0.1);
Vector3D vY = yMax - origin;
vY.Normalize();
Vector3D perpY = Vector3D.CrossProduct(vY, new Vector3D(1, 0, 0));
perpX.Normalize();
Vector3D v1Y = ScaleVector(-vY + perpY, 1);
Vector3D v2Y = ScaleVector(-vY - perpY, 1);
zMesh.AddSegment(yMax, yMax + v1Y, new Vector3D(0, 1, 0), 0.1);
zMesh.AddSegment(yMax, yMax + v2Y, new Vector3D(0, 1, 0), 0.1);
Vector3D perpY1 = Vector3D.CrossProduct(vY, new Vector3D(0, 0, 1));
perpX1.Normalize();
Vector3D v1Y1 = ScaleVector(-vY + perpY1, 1);
Vector3D v2Y1 = ScaleVector(-vY - perpY1, 1);
zMesh.AddSegment(yMax, yMax + v1Y1, new Vector3D(0, 0, 1), 0.1);
zMesh.AddSegment(yMax, yMax + v2Y1, new Vector3D(0, 0, 1), 0.1);
axesBrush = Brushes.Blue;
DiffuseMaterial zAxisMaterial = new DiffuseMaterial(axesBrush);
discreteZAxisModel = new GeometryModel3D(zMesh, zAxisMaterial);
//X (normal: Z):
Point3D zMax = new Point3D(b * Math.Cos(ToRadians(crystalCell.Gamma)), 0, b * Math.Sin(crystalCell.Gamma));
xMesh.AddSegment(origin, zMax, new Vector3D(1, 1, 0), 0.1);
Vector3D vZ = zMax - origin;
vZ.Normalize();
Vector3D perpZ = Vector3D.CrossProduct(vZ, new Vector3D(0, 1, 0));
perpX.Normalize();
Vector3D v1Z = ScaleVector(-vZ + perpZ, 1);
Vector3D v2Z = ScaleVector(-vZ - perpZ, 1);
xMesh.AddSegment(zMax, zMax + v1Z, new Vector3D(0, 1, 0), 0.1);
xMesh.AddSegment(zMax, zMax + v2Z, new Vector3D(0, 1, 0), 0.1);
Vector3D perpZ1 = Vector3D.CrossProduct(vZ, new Vector3D(1, 0, 0));
perpX1.Normalize();
Vector3D v1Z1 = ScaleVector(-vZ + perpZ1, 1);
Vector3D v2Z1 = ScaleVector(-vZ - perpZ1, 1);
xMesh.AddSegment(zMax, zMax + v1Z1, new Vector3D(1, 0, 0), 0.1);
xMesh.AddSegment(zMax, zMax + v2Z1, new Vector3D(1, 0, 0), 0.1);
axesBrush = Brushes.Red;
DiffuseMaterial xAxisMaterial = new DiffuseMaterial(axesBrush);
discreteXAxisModel = new GeometryModel3D(xMesh, xAxisMaterial);
}
