public AtomShadingDesc(AtomShadingDesc toClone)
{
this.fillMode = toClone.fillMode;
this.symbolText = toClone.symbolText;
this.moleculeMaterials = toClone.moleculeMaterials;
this.Draw = toClone.Draw;
}
public AtomShadingDesc(AtomShadingDesc toClone)
{
this.fillMode = toClone.fillMode;
this.symbolText = toClone.symbolText;
this.moleculeMaterials = toClone.moleculeMaterials;
this.Draw = toClone.Draw;
}
public CompleteOutputDescription(CompleteOutputDescription toClone)
{
generalShadingDesc = new GeneralShadingDesc(toClone.GeneralShadingDesc);
generalLightingDesc = new GeneralLightingDesc(toClone.GeneralLightingDesc);
atomShadingDesc = new AtomShadingDesc(toClone.AtomShadingDesc);
bondShadingDesc = new BondShadingDesc(toClone.BondShadingDesc);
//structuresShadingDesc = new GeneralStructuresShadingDesc(toClone.GeneralStructuresShadingDesc);
schemeSettings = (MoleculeSchemeSettings)toClone.schemeSettings.Clone();
}
public override void CreateGeometryForObjects(Device device, ICollection <IAtom> objs,
GeomDataBufferStream geomStream, int stream,
ref BufferedGeometryData buffer, CompleteOutputDescription coDesc)
{
// fillable fields
int positionPos = -1;
int sizePos = -1;
int diffusePos = -1;
// match field locations
for (int i = 0; i < fields.Length; i++)
{
for (int gf = 0; gf < geomStream.Fields.Length; gf++)
{
if (fields[i].Format == geomStream.Fields[gf])
{
if (fields[i].Usage == "POSITION")
{
positionPos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "DIFFUSE")
{
diffusePos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "SIZEFLOAT")
{
sizePos = geomStream.FieldPositions[gf];
}
break;
}
}
}
// create buffers
buffer = new BufferedGeometryData(device, objs.Count);
buffer.vBuffers = new BufferedGeometryData.VertexData[1];
buffer.vBuffers[0] = new BufferedGeometryData.VertexData();
buffer.vBuffers[0].Buffer = new VertexBuffer(typeof(MetaBlobsEffect.PointVertex), objs.Count, device, Usage.None, VertexFormats.Position | VertexFormats.PointSize | VertexFormats.Diffuse, Pool.SystemMemory);
/*new VertexBuffer(device, geomStream.Stride * objs.Count,
* Usage.WriteOnly, geomStream.Format, Pool.SystemMemory);*/
buffer.vBuffers[0].Stride = geomStream.Stride;
buffer.vBuffers[0].NumElements = objs.Count;
buffer.vBuffers[0].Format = geomStream.Format;
buffer.DataValidity = BufferedGeometryData.DataValidityType.Source;
buffer.Target = BufferedGeometryData.DataTarget.Geometry;
// lock stream
GraphicsStream data = buffer.vBuffers[0].Buffer.Lock(0, 0, LockFlags.None);
// fill fields
// create points
AtomShadingDesc aShading = coDesc.AtomShadingDesc;
long pos = 0;
foreach (IAtom atom in objs)
{
int period = 1;
if (atom.Properties.ContainsKey("Period"))
{
period = (int)atom.Properties["Period"];
}
if (positionPos != -1)
{
data.Seek(pos + positionPos, SeekOrigin.Begin);
data.Write((float)atom.X3d);
data.Write((float)atom.Y3d);
data.Write((float)atom.Z3d);
}
if (sizePos != -1)
{
data.Seek(pos + sizePos, SeekOrigin.Begin);
data.Write((float)period);
}
if (diffusePos != -1)
{
IMoleculeMaterialLookup lookup = aShading.MoleculeMaterials;
IMoleculeMaterialTemplate matTemp = lookup.ResolveBySymbol(atom.Symbol);
IMoleculeMaterial material = null;
if (matTemp != null)
{
material = matTemp.BySymbol;
}
else
{
PeriodicTableElement pe = (PeriodicTableElement)atom.Properties["PeriodicTableElement"];
if (pe != null)
{
material = lookup.GetBySeries(pe.ChemicalSerie);
}
}
if (material != null)
{
data.Seek(pos + diffusePos, SeekOrigin.Begin);
//data.Write((float)material.BaseColor.ToArgb());
if (material.BaseColor.R > 0)
{
data.Write(255f / material.BaseColor.R);
}
else
{
data.Write((float)0);
}
if (material.BaseColor.G > 0)
{
data.Write(255f / material.BaseColor.G);
}
else
{
data.Write((float)0);
}
if (material.BaseColor.B > 0)
{
data.Write(255f / material.BaseColor.B);
}
else
{
data.Write((float)0);
}
}
}
pos += geomStream.Stride;
}
buffer.vBuffers[0].Buffer.Unlock();
}
public override void CreateGeometryForObjects(Device device, ICollection <IAtom> objs,
GeomDataBufferStream geomStream, int stream,
ref BufferedGeometryData buffer, CompleteOutputDescription coDesc)
{
// fillable fields
int positionPos = -1;
int normalPos = -1;
int diffusePos = -1;
// match field locations
for (int i = 0; i < fields.Length; i++)
{
for (int gf = 0; gf < geomStream.Fields.Length; gf++)
{
if (fields[i].Format == geomStream.Fields[gf])
{
if (fields[i].Usage == "POSITION")
{
positionPos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "NORMAL")
{
normalPos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "DIFFUSE")
{
diffusePos = geomStream.FieldPositions[gf];
}
break;
}
}
}
// actually create the metaball triangles or points
IVolume[] volumes = new IVolume[objs.Count];
int sIdx = 0;
AtomShadingDesc aShading = coDesc.AtomShadingDesc;
IMoleculeMaterialLookup lookup = aShading.MoleculeMaterials;
foreach (IAtom atom in objs)
{
IMoleculeMaterialTemplate matTemp = lookup.ResolveBySymbol(atom.Symbol);
IMoleculeMaterial material = null;
if (matTemp != null)
{
material = matTemp.BySymbol;
}
else
{
PeriodicTableElement pe = (PeriodicTableElement)atom.Properties["PeriodicTableElement"];
if (pe != null)
{
material = lookup.GetBySeries(pe.ChemicalSerie);
}
}
volumes[sIdx++] = new Metaball(new Vector3((float)atom.X3d, (float)atom.Y3d, (float)atom.Z3d), 0.17f, material.BaseColor);
}
// process volume into triangles
GenericVolumeScene scene = new GenericVolumeScene(volumes);
int[] triangles = null;
Vector3[] vertices;
Color[] colours;
Vector3[] normals = null;
if (!pointsOnly)
{
IsosurfaceGenerator3D.GenerateSimpleMesh(scene, new Vector3(), scene.EstimateVolumeMaxSize(), 40, false, out triangles, out vertices, out colours);
MeshOptimzer.GenerateTriPointNormals(triangles, vertices, out normals);
}
else
{
IsosurfaceGenerator3D.GenerateSimplePointOutline(scene, new Vector3(), scene.EstimateVolumeMaxSize(), 40, out vertices, out colours);
}
// create buffers
buffer = new BufferedGeometryData(device, objs.Count);
buffer.vBuffers = new BufferedGeometryData.VertexData[1];
buffer.vBuffers[0] = new BufferedGeometryData.VertexData();
buffer.vBuffers[0].Buffer = new VertexBuffer(device, geomStream.Stride * vertices.Length,
Usage.WriteOnly, geomStream.Format, Pool.Managed);
buffer.vBuffers[0].Stride = geomStream.Stride;
buffer.vBuffers[0].NumElements = vertices.Length;
buffer.vBuffers[0].Format = geomStream.Format;
buffer.iBuffers = new BufferedGeometryData.IndexData[1];
buffer.iBuffers[0] = new BufferedGeometryData.IndexData();
buffer.iBuffers[0].Desc = BufferedGeometryData.IndexData.Description.Geometry;
if (pointsOnly)
{
buffer.iBuffers[0].NumPrimitives = vertices.Length;
buffer.iBuffers[0].PrimType = PrimitiveType.PointList;
buffer.Light = false;
}
else
{
buffer.iBuffers[0].NumPrimitives = triangles.Length / 3;
buffer.iBuffers[0].PrimType = PrimitiveType.TriangleList;
buffer.iBuffers[0].Buffer = new IndexBuffer(typeof(int), triangles.Length, device, Usage.WriteOnly, Pool.Managed);
}
// lock stream
GraphicsStream data = buffer.vBuffers[0].Buffer.Lock(0, 0, LockFlags.None);
// fill fields
int clr = Color.FromArgb(255, 255, 255).ToArgb();
long pos = 0;
for (int i = 0; i < vertices.Length; i++)
{
if (positionPos != -1)
{
data.Seek(pos + positionPos, SeekOrigin.Begin);
data.Write(vertices[i].X);
data.Write(vertices[i].Y);
data.Write(vertices[i].Z);
}
if (normalPos != -1 && !pointsOnly)
{
data.Seek(pos + normalPos, SeekOrigin.Begin);
data.Write(normals[i].X);
data.Write(normals[i].Y);
data.Write(normals[i].Z);
}
if (diffusePos != -1)
{
data.Seek(pos + diffusePos, SeekOrigin.Begin);
data.Write(colours[i].ToArgb());
}
//verts[i].Color = colours[i].ToArgb();
pos += geomStream.Stride;
}
buffer.vBuffers[0].Buffer.Unlock();
if (!pointsOnly)
{
buffer.iBuffers[0].Buffer.SetData(triangles, 0, LockFlags.None);
}
// dispose of temp data
}
public override void CreateGeometryForObjects(Device device, ICollection <IAtom> objs, GeomDataBufferStream geomStream,
int stream, ref BufferedGeometryData buffer,
CompleteOutputDescription coDesc)
{
// fillable fields
int positionPos = -1;
int normalPos = -1;
int diffusePos = -1;
int texPos = -1;
// match field locations
//int[] fieldsPos = new int[fields.Length];
for (int i = 0; i < fields.Length; i++)
{
for (int gf = 0; gf < geomStream.Fields.Length; gf++)
{
if (fields[i].Format == geomStream.Fields[gf])
{
if (fields[i].Usage == "POSITION")
{
positionPos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "NORMAL")
{
normalPos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "DIFFUSE")
{
diffusePos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "TEXTURE0")
{
texPos = geomStream.FieldPositions[gf];
}
//fieldsPos[i] = geomStream.FieldPositions[gf];
break;
}
}
}
int numVerts = sphereDetail1 * sphereDetail2 * 6;
int numTris = sphereDetail1 * sphereDetail2 * 2;
// create buffers
buffer = new BufferedGeometryData(device, objs.Count);
buffer.vBuffers = new BufferedGeometryData.VertexData[1];
buffer.vBuffers[0] = new BufferedGeometryData.VertexData();
buffer.vBuffers[0].Buffer = new VertexBuffer(device, geomStream.Stride * numVerts * objs.Count,
Usage.WriteOnly, geomStream.Format, Pool.Managed);
buffer.vBuffers[0].Stride = geomStream.Stride;
buffer.vBuffers[0].NumElements = objs.Count * numVerts;
buffer.vBuffers[0].Format = geomStream.Format;
buffer.iBuffers = new BufferedGeometryData.IndexData[1];
buffer.iBuffers[0] = new BufferedGeometryData.IndexData();
buffer.iBuffers[0].Desc = BufferedGeometryData.IndexData.Description.Geometry;
buffer.iBuffers[0].NumPrimitives = objs.Count * numTris;
buffer.iBuffers[0].PrimType = PrimitiveType.TriangleList;
// lock stream
GraphicsStream data = buffer.vBuffers[0].Buffer.Lock(0, 0, LockFlags.None);
// fill fields
bool newWay = true;
if (!newWay)
{
// create template sphere
SphereMathHelper.SphereN sphere = SphereMathHelper.CalcSphereWNormals(sphereDetail1, sphereDetail2, 1.0f, new Vector3(), true);
// clone and scale template for each size required
Vector3 center = new Vector3();
Dictionary <int, Vector3[]> spheres = new Dictionary <int, Vector3[]>();
AtomShadingDesc aShading = coDesc.AtomShadingDesc;
//int vertsIdx = 0;
long pos = 0;
foreach (IAtom atom in objs)
{
int period = 1;
if (atom.Properties.ContainsKey("Period"))
{
period = (int)atom.Properties["Period"];
}
// check for existing
if (!spheres.ContainsKey(period))
{
// scale template
float size = period * _Scaling;
Vector4[] vertices = Vector3.Transform(sphere.Positions, Matrix.Scaling(size, size, size));
Vector3[] vertices3 = new Vector3[vertices.Length];
for (int i = 0; i < vertices.Length; i++)
{
vertices3[i] = new Vector3(vertices[i].X, vertices[i].Y, vertices[i].Z);
}
spheres.Add(period, vertices3);
}
Vector3[] sphereData = spheres[period];
// write to buffer
IMoleculeMaterialLookup lookup = aShading.MoleculeMaterials;
IMoleculeMaterialTemplate matTemp = lookup.ResolveBySymbol(atom.Symbol);
IMoleculeMaterial material = null;
if (matTemp != null)
{
material = matTemp.BySymbol;
}
else
{
PeriodicTableElement pe = (PeriodicTableElement)atom.Properties["PeriodicTableElement"];
if (pe != null)
{
material = lookup.GetBySeries(pe.ChemicalSerie);
}
}
// copy sphere
Vector3 atomSpace = new Vector3((float)atom.X3d, (float)atom.Y3d, (float)atom.Z3d);
/*Vector4 clr = new Vector4((float)material.BaseColor.R / 255f, (float)material.BaseColor.G / 255f,
* (float)material.BaseColor.B / 255f, (float)material.BaseColor.A / 255f);*/
int clr = material.BaseColor.ToArgb();
for (int v = 0; v < sphereData.Length; v++)
{
if (positionPos != -1)
{
Vector3 position = sphereData[v] + atomSpace;
data.Seek(pos + positionPos, SeekOrigin.Begin);
data.Write(position.X);
data.Write(position.Y);
data.Write(position.Z);
}
if (texPos != -1)
{
data.Seek(pos + texPos, SeekOrigin.Begin);
data.Write(0f); //sphere.TexCoords[v].X);
data.Write(0f); //sphere.TexCoords[v].Y);
}
if (normalPos != -1)
{
data.Seek(pos + normalPos, SeekOrigin.Begin);
data.Write(sphere.Normals[v].X);
data.Write(sphere.Normals[v].Y);
data.Write(sphere.Normals[v].Z);
}
if (diffusePos != -1)
{
data.Seek(pos + diffusePos, SeekOrigin.Begin);
/*data.Write(clr.X);
* data.Write(clr.Y);
* data.Write(clr.Z);
* data.Write(clr.W);*/
data.Write((Int32)clr);
}
pos += geomStream.Stride;
}
}
}
else
{
Vector3[] Positions, normals;
Vector2[] texCoords;
SphereMathHelper.CreateSphereTriangles(new Vector3(), 1, sphereDetail1, out Positions,
out normals, out texCoords);
// clone and scale template for each size required
Vector3 center = new Vector3();
Dictionary <int, Vector3[]> spheres = new Dictionary <int, Vector3[]>();
AtomShadingDesc aShading = coDesc.AtomShadingDesc;
int vertsIdx = 0;
long pos = 0;
foreach (IAtom atom in objs)
{
int period = 1;
if (atom.Properties.ContainsKey("Period"))
{
period = (int)atom.Properties["Period"];
}
// check for existing
if (!spheres.ContainsKey(period))
{
// scale template
float size = period * _Scaling;
Vector4[] vertices = Vector3.Transform(Positions, Matrix.Scaling(size, size, size));
Vector3[] vertices3 = new Vector3[vertices.Length];
for (int i = 0; i < vertices.Length; i++)
{
vertices3[i] = new Vector3(vertices[i].X, vertices[i].Y, vertices[i].Z);
}
spheres.Add(period, vertices3);
}
Vector3[] sphereData = spheres[period];
// write to buffer
IMoleculeMaterialLookup lookup = aShading.MoleculeMaterials;
IMoleculeMaterialTemplate matTemp = lookup.ResolveBySymbol(atom.Symbol);
IMoleculeMaterial material = null;
if (matTemp != null)
{
material = matTemp.BySymbol;
}
else
{
PeriodicTableElement pe = (PeriodicTableElement)atom.Properties["PeriodicTableElement"];
if (pe != null)
{
material = lookup.GetBySeries(pe.ChemicalSerie);
}
}
// copy sphere
Vector3 atomSpace = new Vector3((float)atom.X3d, (float)atom.Y3d, (float)atom.Z3d);
int clr = material.BaseColor.ToArgb();
for (int v = 0; v < sphereData.Length; v++)
{
if (positionPos != -1)
{
Vector3 position = sphereData[v] + atomSpace;
data.Seek(pos + positionPos, SeekOrigin.Begin);
data.Write(position.X);
data.Write(position.Y);
data.Write(position.Z);
}
if (texPos != -1)
{
data.Seek(pos + texPos, SeekOrigin.Begin);
data.Write(texCoords[v].X);
data.Write(texCoords[v].Y);
}
if (normalPos != -1)
{
data.Seek(pos + normalPos, SeekOrigin.Begin);
data.Write(normals[v].X);
data.Write(normals[v].Y);
data.Write(normals[v].Z);
}
if (diffusePos != -1)
{
data.Seek(pos + diffusePos, SeekOrigin.Begin);
/*data.Write(clr.X);
* data.Write(clr.Y);
* data.Write(clr.Z);
* data.Write(clr.W);*/
data.Write((Int32)clr);
}
pos += geomStream.Stride;
}
}
}
buffer.vBuffers[0].Buffer.Unlock();
}
public override void CreateGeometryForObjects(Device device, ICollection <IAtom> objs,
GeomDataBufferStream geomStream, int stream,
ref BufferedGeometryData buffer, CompleteOutputDescription coDesc)
{
// fillable fields
int positionPos = -1;
int sizePos = -1;
// match field locations
for (int i = 0; i < fields.Length; i++)
{
for (int gf = 0; gf < geomStream.Fields.Length; gf++)
{
if (fields[i].Format == geomStream.Fields[gf])
{
if (fields[i].Usage == "POSITION")
{
positionPos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "POINTSIZE")
{
sizePos = geomStream.FieldPositions[gf];
}
break;
}
}
}
// pre-scan for index groups
Dictionary <string, List <int> > groups = new Dictionary <string, List <int> >();
int aIdx = 0;
foreach (IAtom atom in objs)
{
if (!groups.ContainsKey(atom.Symbol))
{
groups[atom.Symbol] = new List <int>();
}
groups[atom.Symbol].Add(aIdx++);
}
// create buffers
buffer = new BufferedGeometryData(device, objs.Count);
buffer.vBuffers = new BufferedGeometryData.VertexData[1];
buffer.vBuffers[0] = new BufferedGeometryData.VertexData();
buffer.vBuffers[0].Buffer = new VertexBuffer(typeof(PointSprite), objs.Count, device, Usage.WriteOnly,
geomStream.Format, Pool.Managed);
buffer.vBuffers[0].Stride = geomStream.Stride;
buffer.vBuffers[0].NumElements = objs.Count;
buffer.vBuffers[0].Format = geomStream.Format;
buffer.DataValidity = BufferedGeometryData.DataValidityType.View;
ChemSymbolTextures cTex = ChemSymbolTextures.Instance;
buffer.iBuffers = new BufferedGeometryData.IndexData[groups.Count];
int gIdx = 0;
foreach (KeyValuePair <string, List <int> > group in groups)
{
buffer.iBuffers[gIdx] = new BufferedGeometryData.IndexData();
buffer.iBuffers[gIdx].Desc = BufferedGeometryData.IndexData.Description.Sprites;
buffer.iBuffers[gIdx].NumPrimitives = group.Value.Count;
buffer.iBuffers[gIdx].PrimType = PrimitiveType.PointList;
buffer.iBuffers[gIdx].Textures = new Texture[] { cTex[group.Key] };
buffer.iBuffers[gIdx].Buffer = new IndexBuffer(typeof(int), group.Value.Count, device,
Usage.WriteOnly, Pool.Managed);
int[] indices = (int[])buffer.iBuffers[gIdx].Buffer.Lock(0, LockFlags.None);
for (int i = 0; i < indices.Length; i++)
{
indices[i] = group.Value[i];
}
buffer.iBuffers[gIdx].Buffer.Unlock();
gIdx++;
}
// lock stream
GraphicsStream data = buffer.vBuffers[0].Buffer.Lock(0, 0, LockFlags.None);
AtomShadingDesc aShading = coDesc.AtomShadingDesc;
long pos = 0;
foreach (IAtom atom in objs)
{
if (positionPos != -1)
{
data.Seek(pos + positionPos, SeekOrigin.Begin);
data.Write((float)atom.X3d);
data.Write((float)atom.Y3d);
data.Write((float)atom.Z3d);
}
if (sizePos != -1)
{
data.Seek(pos + sizePos, SeekOrigin.Begin);
int period = 1;
if (atom.Properties.ContainsKey("Period"))
{
period = (int)atom.Properties["Period"];
}
data.Write((float)period * 0.2f);
}
pos += geomStream.Stride;
}
buffer.vBuffers[0].Buffer.Unlock();
}
public override void CreateGeometryForObjects(Device device, ICollection <IAtom> objs,
GeomDataBufferStream geomStream, int stream,
ref BufferedGeometryData buffer, CompleteOutputDescription coDesc)
{
if (spriteTexture == null)
{
Stream texstm = Assembly.GetExecutingAssembly().GetManifestResourceStream("NuGenSVisualLib.Resources.Atom.PNG");
spriteTexture = TextureLoader.FromStream(device, texstm);
}
// fillable fields
int positionPos = -1;
int sizePos = -1;
int diffusePos = -1;
// match field locations
for (int i = 0; i < fields.Length; i++)
{
for (int gf = 0; gf < geomStream.Fields.Length; gf++)
{
if (fields[i].Format == geomStream.Fields[gf])
{
if (fields[i].Usage == "POSITION")
{
positionPos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "DIFFUSE")
{
diffusePos = geomStream.FieldPositions[gf];
}
else if (fields[i].Usage == "POINTSIZE")
{
sizePos = geomStream.FieldPositions[gf];
}
break;
}
}
}
// create buffers
buffer = new BufferedGeometryData(device, objs.Count);
buffer.vBuffers = new BufferedGeometryData.VertexData[1];
buffer.vBuffers[0] = new BufferedGeometryData.VertexData();
buffer.vBuffers[0].Buffer = new VertexBuffer(typeof(PointSprite), objs.Count, device, Usage.WriteOnly,
geomStream.Format, Pool.Managed);
/*new VertexBuffer(device, geomStream.Stride * objs.Count,
* Usage.None, geomStream.Format, Pool.Managed);*/
buffer.vBuffers[0].Stride = geomStream.Stride;
buffer.vBuffers[0].NumElements = objs.Count;
buffer.vBuffers[0].Format = geomStream.Format;
buffer.iBuffers = new BufferedGeometryData.IndexData[1];
buffer.iBuffers[0] = new BufferedGeometryData.IndexData();
buffer.iBuffers[0].Desc = BufferedGeometryData.IndexData.Description.Sprites;
buffer.iBuffers[0].NumPrimitives = objs.Count;
buffer.iBuffers[0].PrimType = PrimitiveType.PointList;
buffer.iBuffers[0].Textures = new Texture[] { spriteTexture };
// lock stream
GraphicsStream data = buffer.vBuffers[0].Buffer.Lock(0, 0, LockFlags.None);
AtomShadingDesc aShading = coDesc.AtomShadingDesc;
long pos = 0;
foreach (IAtom atom in objs)
{
if (positionPos != -1)
{
data.Seek(pos + positionPos, SeekOrigin.Begin);
data.Write((float)atom.X3d);
data.Write((float)atom.Y3d);
data.Write((float)atom.Z3d);
}
if (sizePos != -1)
{
data.Seek(pos + sizePos, SeekOrigin.Begin);
int period = 1;
if (atom.Properties.ContainsKey("Period"))
{
period = (int)atom.Properties["Period"];
}
data.Write((float)period * 0.4f);
}
if (diffusePos != -1)
{
IMoleculeMaterialLookup lookup = aShading.MoleculeMaterials;
IMoleculeMaterialTemplate matTemp = lookup.ResolveBySymbol(atom.Symbol);
IMoleculeMaterial material = null;
if (matTemp != null)
{
material = matTemp.BySymbol;
}
else
{
PeriodicTableElement pe = (PeriodicTableElement)atom.Properties["PeriodicTableElement"];
if (pe != null)
{
material = lookup.GetBySeries(pe.ChemicalSerie);
}
}
data.Seek(pos + diffusePos, SeekOrigin.Begin);
data.Write(material.BaseColor.ToArgb());
}
pos += geomStream.Stride;
}
/*Dictionary<int, List<int>> atomSizeGroups = new Dictionary<int, List<int>>();
* // first split into group counts
* int aIdx = 0;
* foreach (IAtom[] atoms in atomSets)
* {
* foreach (IAtom atom in atoms)
* {
* int period = 1;
* if (atom.Properties.ContainsKey("Period"))
* period = (int)atom.Properties["Period"];
*
* List<int> groupAtoms = null;
* if (!atomSizeGroups.TryGetValue(period, out groupAtoms))
* atomSizeGroups.Add(period, groupAtoms = new List<int>());
*
* groupAtoms.Add(aIdx++);
* }
* }
*
* int vertsIdx = 0;
* Dictionary<int, List<int>>.Enumerator group = atomSizeGroups.GetEnumerator();
* sBuffer.groupLengths = new int[atomSizeGroups.Count];
* sBuffer.groupSizes = new int[atomSizeGroups.Count];
* sBuffer.groupStarts = new int[atomSizeGroups.Count];
* int bIdx = 0;
* while (group.MoveNext())
* {
* int groupPeriod = group.Current.Key;
* List<int> groupMembers = group.Current.Value;
* aIdx = 0;
* int gIdx = 0;
* sBuffer.groupSizes[bIdx] = groupPeriod;
* sBuffer.groupStarts[bIdx] = vertsIdx;
* sBuffer.groupLengths[bIdx] = groupMembers.Count;
* foreach (IAtom[] atoms in atomSets)
* {
* foreach (IAtom atom in atoms)
* {
* if (aIdx == groupMembers[gIdx])
* {
* IMoleculeMaterialLookup lookup = aShading.MoleculeMaterials;
* IMoleculeMaterialTemplate matTemp = lookup.ResolveBySymbol(atom.Symbol);
* IMoleculeMaterial material = null;
* if (matTemp != null)
* material = matTemp.BySymbol;
* else
* {
* PeriodicTableElement pe = (PeriodicTableElement)atom.Properties["PeriodicTableElement"];
* if (pe != null)
* material = lookup.GetBySeries(pe.ChemicalSerie);
* }
*
* atomVerts[vertsIdx].Position = new Vector3((float)atom.X3d, (float)atom.Y3d, (float)atom.Z3d);
* atomVerts[vertsIdx].Color = material.BaseColor.ToArgb();
* vertsIdx++;
* gIdx++;
* }
* if (gIdx == groupMembers.Count)
* break;
* aIdx++;
* }
* if (gIdx == groupMembers.Count)
* break;
* }
* bIdx++;
* }*/
buffer.vBuffers[0].Buffer.Unlock();
}