Revision: 18376
http://sourceforge.net/p/jmol/code/18376
Author: hansonr
Date: 2013-06-27 21:26:13 +0000 (Thu, 27 Jun 2013)
Log Message:
-----------
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java
trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java
trunk/Jmol/src/org/jmol/g3d/SphereRenderer.java
trunk/Jmol/src/org/jmol/modelset/Atom.java
trunk/Jmol/src/org/jmol/renderspecial/EllipsoidsRenderer.java
trunk/Jmol/src/org/jmol/script/ScriptEvaluator.java
trunk/Jmol/src/org/jmol/shapespecial/Ellipsoids.java
trunk/Jmol/src/org/jmol/symmetry/UnitCell.java
trunk/Jmol/src/org/jmol/util/Eigen.java
trunk/Jmol/src/org/jmol/util/Tensor.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java
2013-06-27 16:03:02 UTC (rev 18375)
+++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java
2013-06-27 21:26:13 UTC (rev 18376)
@@ -88,7 +88,7 @@
String[] tokens = getTokens();
String atomName = (tokens[1] + tokens[2]);
fillFloatArray(line.substring(30), 0, data);
- float f = (iType == 0 ? 0.04f : 1f);
+ float f = (iType == 0 ? 0.01f : 1f);
// if (isJ) {
// discardLinesUntilContains("Isotropic");
// float iso = parseFloatStr(getTokens()[3]);
@@ -102,7 +102,7 @@
a[i][j] = data[pt++];
atom =
atomSetCollection.getAtoms()[atomSetCollection.getAtomIndexFromName(atomName)];
atom.tensors[iType] = Eigen.getEllipsoidDD(a);
- atom.tensors[iType].setScale(f);
+ atom.tensors[iType].setTypeFactor(f);
if (tensorTypes.indexOf("" + iType) < 0) {
tensorTypes += "" + iType;
appendLoadNote("Ellipsoids set " + (iType + 1) + ": "
@@ -202,6 +202,6 @@
for (int j = 0; j < 3; j++)
a[i][j] = data[pt++];
atom.setEllipsoid(Eigen.getEllipsoidDD(a));
- atom.tensors[0].setScale(f);
+ atom.tensors[0].setTypeFactor(f);
}
}
Modified: trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java
2013-06-27 16:03:02 UTC (rev 18375)
+++ trunk/Jmol/src/org/jmol/adapter/smarter/AtomSetCollection.java
2013-06-27 21:26:13 UTC (rev 18376)
@@ -1348,9 +1348,8 @@
Tensor t = atoms[i].tensors[j];
if (t == null)
continue;
- V3[] axes = t.eigenVectors;
- float[] lengths = t.eigenValues;
- if (axes != null) {
+ V3[] eigenVectors = t.eigenVectors;
+ if (eigenVectors != null) {
// note -- PDB reader specifically turns off cartesians
if (addCartesian) {
ptTemp.setT(cartesians[i - iAtomFirst]);
@@ -1358,10 +1357,10 @@
ptTemp.setT(atoms[i]);
symmetry.toCartesian(ptTemp, false);
}
- axes = symmetry.rotateEllipsoid(iSym, ptTemp, axes, ptTemp1,
+ eigenVectors = symmetry.rotateEllipsoid(iSym, ptTemp,
eigenVectors, ptTemp1,
ptTemp2);
}
- atom1.tensors[j] = new Tensor().fromVectors(axes, lengths,
t.eigenSignMask, t.isThermalEllipsoid);
+ atom1.tensors[j] = new Tensor().setVectors(eigenVectors,
t.eigenValues, t.forThermalEllipsoid, t.typeFactor);
}
}
}
Modified: trunk/Jmol/src/org/jmol/g3d/SphereRenderer.java
===================================================================
--- trunk/Jmol/src/org/jmol/g3d/SphereRenderer.java 2013-06-27 16:03:02 UTC
(rev 18375)
+++ trunk/Jmol/src/org/jmol/g3d/SphereRenderer.java 2013-06-27 21:26:13 UTC
(rev 18376)
@@ -503,7 +503,7 @@
continue;
int zPixel;
if (isEllipsoid) {
- if (!Tensor.getQuardricZ(xCurrent, yCurrent, coef, zroot)) {
+ if (!getQuardricZ(xCurrent, yCurrent, coef, zroot)) {
if (iRoot >= 0) {
// done for this line
break;
@@ -577,7 +577,36 @@
// Bob Hanson, 4/2008
//
//////////////////////////////////////
-
+
+ private static boolean getQuardricZ(double x, double y, double[] coef,
+ double[] zroot) {
+
+ /* simple quadratic formula for:
+ *
+ * c0 x^2 + c1 y^2 + c2 z^2 + c3 xy + c4 xz + c5 yz + c6 x + c7 y + c8 z -
1 = 0
+ *
+ * or:
+ *
+ * c2 z^2 + (c4 x + c5 y + c8)z + (c0 x^2 + c1 y^2 + c3 xy + c6 x + c7 y -
1) = 0
+ *
+ * so:
+ *
+ * z = -(b/2a) +/- sqrt( (b/2a)^2 - c/a )
+ */
+
+ double b_2a = (coef[4] * x + coef[5] * y + coef[8]) / coef[2] / 2;
+ double c_a = (coef[0] * x * x + coef[1] * y * y + coef[3] * x * y + coef[6]
+ * x + coef[7] * y - 1)
+ / coef[2];
+ double f = b_2a * b_2a - c_a;
+ if (f < 0)
+ return false;
+ f = Math.sqrt(f);
+ zroot[0] = (-b_2a - f);
+ zroot[1] = (-b_2a + f);
+ return true;
+ }
+
private void setPlaneDerivatives() {
planeShade = -1;
for (int i = 0; i < 3; i ++) {
Modified: trunk/Jmol/src/org/jmol/modelset/Atom.java
===================================================================
--- trunk/Jmol/src/org/jmol/modelset/Atom.java 2013-06-27 16:03:02 UTC (rev
18375)
+++ trunk/Jmol/src/org/jmol/modelset/Atom.java 2013-06-27 21:26:13 UTC (rev
18376)
@@ -292,9 +292,7 @@
public float getADPMinMax(boolean isMax) {
Tensor[] tensors = getTensors();
- return (tensors == null ? 0 : tensors[0] == null ?
- Math.abs(tensors[1].eigenValues[isMax ? 2 : 0]) * tensors[1].scale
- : Math.abs(tensors[0].eigenValues[isMax ? 2 : 0]) * tensors[0].scale);
+ return (tensors == null ? 0 : tensors[tensors[0] == null ? 1 :
0].getLength(isMax ? 2 : 0));
}
public int getRasMolRadius() {
@@ -651,13 +649,6 @@
return group.chain.model.modelSet.getEllipsoid(index);
}
- public void scaleEllipsoid(int size, int iSelect) {
- Tensor[] ellipsoid = getTensors();
- if (ellipsoid == null || iSelect >= ellipsoid.length ||
ellipsoid[iSelect] == null)
- return;
- ellipsoid[iSelect].setSize(size);
- }
-
/**
* Given a symmetry operation number, the set of cells in the model, and the
* number of operations, this method returns either 0 or the cell number
(555, 666)
Modified: trunk/Jmol/src/org/jmol/renderspecial/EllipsoidsRenderer.java
===================================================================
--- trunk/Jmol/src/org/jmol/renderspecial/EllipsoidsRenderer.java
2013-06-27 16:03:02 UTC (rev 18375)
+++ trunk/Jmol/src/org/jmol/renderspecial/EllipsoidsRenderer.java
2013-06-27 21:26:13 UTC (rev 18376)
@@ -231,7 +231,7 @@
s0.set(atom.screenX, atom.screenY, atom.screenZ);
boolean isOK = true;
for (int i = 3; --i >= 0;) {
- factoredLengths[i] = tensor.eigenValues[i] * tensor.scale;
+ factoredLengths[i] = tensor.getLength(i);
if (Float.isNaN(factoredLengths[i]))
isOK = false;
else if (factoredLengths[i] < 0.02f)
@@ -279,7 +279,17 @@
}
private void setMatrices() {
- Tensor.setEllipsoidMatrix(axes, factoredLengths, v1, mat);
+
+ // Create a matrix that transforms cartesian coordinates
+ // into ellipsoidal coordinates, where in that system we
+ // are drawing a sphere.
+
+ for (int i = 0; i < 3; i++) {
+ v1.setT(axes[i]);
+ v1.scale(factoredLengths[i]);
+ mat.setColumnV(i, v1);
+ }
+ mat.invertM(mat);
// make this screen coordinates to ellisoidal coordinates
matScreenToEllipsoid.mul2(mat, matScreenToCartesian);
matEllipsoidToScreen.invertM(matScreenToEllipsoid);
@@ -316,7 +326,7 @@
private void renderBall() {
setSelectedOctant();
// get equation and differential
- Tensor.getEquationForQuadricWithCenter(s0.x, s0.y, s0.z,
+ Ellipsoids.getEquationForQuadricWithCenter(s0.x, s0.y, s0.z,
matScreenToEllipsoid, v1, mTemp, coef, mDeriv);
g3d.fillEllipsoid(center, points, s0.x, s0.y, s0.z, dx + dx,
matScreenToEllipsoid,
coef, mDeriv, selectedOctant, selectedOctant >= 0 ? selectedPoints :
null);
Modified: trunk/Jmol/src/org/jmol/script/ScriptEvaluator.java
===================================================================
--- trunk/Jmol/src/org/jmol/script/ScriptEvaluator.java 2013-06-27 16:03:02 UTC
(rev 18375)
+++ trunk/Jmol/src/org/jmol/script/ScriptEvaluator.java 2013-06-27 21:26:13 UTC
(rev 18376)
@@ -11709,7 +11709,7 @@
continue;
case T.delete:
value = Boolean.TRUE;
- checkLength(3);
+ checkLength(i + 1);
break;
case T.modelindex:
value = Integer.valueOf(intParameter(++i));
Modified: trunk/Jmol/src/org/jmol/shapespecial/Ellipsoids.java
===================================================================
--- trunk/Jmol/src/org/jmol/shapespecial/Ellipsoids.java 2013-06-27
16:03:02 UTC (rev 18375)
+++ trunk/Jmol/src/org/jmol/shapespecial/Ellipsoids.java 2013-06-27
21:26:13 UTC (rev 18376)
@@ -36,9 +36,10 @@
import org.jmol.util.BS;
import org.jmol.util.BSUtil;
import org.jmol.util.C;
-import org.jmol.util.Eigen;
+//import org.jmol.util.Eigen;
import org.jmol.util.Escape;
import org.jmol.util.Matrix3f;
+import org.jmol.util.Matrix4f;
import org.jmol.util.P3;
import org.jmol.util.Tensor;
import org.jmol.util.SB;
@@ -69,7 +70,7 @@
for (int i = bsSelected.nextSetBit(0); i >= 0; i = bsSelected
.nextSetBit(i + 1)) {
if (size != 0)
- atoms[i].scaleEllipsoid(size, iSelect);
+ scaleEllipsoid(atoms[i], size, iSelect);
boolean isVisible = (madset[0] != null && madset[0].length > i
&& madset[0][i] > 0 || madset[1] != null && madset[1].length > i
&& madset[1][i] > 0 || madset[2] != null && madset[2].length > i
@@ -79,6 +80,35 @@
}
}
+ void scaleEllipsoid(Atom atom, int size, int iSelect) {
+ Tensor[] tensors = atom.getTensors();
+ Tensor t = (tensors != null && iSelect < tensors.length ? tensors[iSelect]
: null);
+ if (t != null)
+ tensors[iSelect].setScale(t.forThermalEllipsoid ? getThermalRadius(size)
: size < 1 ? 0 : size / 100.0f);
+ }
+
+ // from ORTEP manual ftp://ftp.ornl.gov/pub/ortep/man/pdf/chap6.pdf
+
+ private static float[] crtval = new float[] {
+ 0.3389f, 0.4299f, 0.4951f, 0.5479f, 0.5932f, 0.6334f, 0.6699f, 0.7035f,
+ 0.7349f, 0.7644f, 0.7924f, 0.8192f, 0.8447f, 0.8694f, 0.8932f, 0.9162f,
+ 0.9386f, 0.9605f, 0.9818f, 1.0026f, 1.0230f, 1.0430f, 1.0627f, 1.0821f,
+ 1.1012f, 1.1200f, 1.1386f, 1.1570f, 1.1751f, 1.1932f, 1.2110f, 1.2288f,
+ 1.2464f, 1.2638f, 1.2812f, 1.2985f, 1.3158f, 1.3330f, 1.3501f, 1.3672f,
+ 1.3842f, 1.4013f, 1.4183f, 1.4354f, 1.4524f, 1.4695f, 1.4866f, 1.5037f,
+ 1.5209f, 1.5382f, 1.5555f, 1.5729f, 1.5904f, 1.6080f, 1.6257f, 1.6436f,
+ 1.6616f, 1.6797f, 1.6980f, 1.7164f, 1.7351f, 1.7540f, 1.7730f, 1.7924f,
+ 1.8119f, 1.8318f, 1.8519f, 1.8724f, 1.8932f, 1.9144f, 1.9360f, 1.9580f,
+ 1.9804f, 2.0034f, 2.0269f, 2.0510f, 2.0757f, 2.1012f, 2.1274f, 2.1544f,
+ 2.1824f, 2.2114f, 2.2416f, 2.2730f, 2.3059f, 2.3404f, 2.3767f, 2.4153f,
+ 2.4563f, 2.5003f, 2.5478f, 2.5997f, 2.6571f, 2.7216f, 2.7955f, 2.8829f,
+ 2.9912f, 3.1365f, 3.3682f
+ };
+
+ final public static float getThermalRadius(int prob) {
+ return crtval[prob < 1 ? 0 : prob > 99 ? 98 : prob - 1];
+ }
+
@Override
public void setProperty(String propertyName, Object value, BS bs) {
if (propertyName == "thisID") {
@@ -122,63 +152,28 @@
return;
}
if ("atoms" == propertyName) {
- setAtoms((BS) value);
+ //setPoints(viewer.modelSet.atoms, (BS) value);
return;
}
if ("points" == propertyName) {
- setPoints((Object[])value);
+ //Object[] o = (Object[]) value;
+ //setPoints((P3[]) o[1], (BS) o[2]);
return;
}
if ("axes" == propertyName) {
- ellipsoid.isValid = false;
- ellipsoid.axes = (V3[]) value;
- ellipsoid.lengths = new float[3];
- ellipsoid.scale = 1;
- for (int i = 0; i < 2; i++) {
- if (ellipsoid.axes[i].length() > ellipsoid.axes[i + 1].length()) {
- V3 v = ellipsoid.axes[i];
- ellipsoid.axes[i] = ellipsoid.axes[i + 1];
- ellipsoid.axes[i + 1] = v;
- if (i == 1)
- i = -1;
- }
- }
- for (int i = 0; i < 3; i++) {
- ellipsoid.lengths[i] = ellipsoid.axes[i].length();
- if (ellipsoid.lengths[i] == 0)
- return;
- ellipsoid.axes[i].normalize();
- }
- if (Math.abs(ellipsoid.axes[0].dot(ellipsoid.axes[1])) > 0.0001f
- || Math.abs(ellipsoid.axes[0].dot(ellipsoid.axes[1])) > 0.0001f
- || Math.abs(ellipsoid.axes[0].dot(ellipsoid.axes[1])) > 0.0001f)
- return;
- updateEquation(ellipsoid);
+ ellipsoid.setAxes((V3[]) value);
return;
}
if ("equation" == propertyName) {
- ellipsoid.coef = (double[]) value;
- ellipsoid.axes = new V3[3];
- ellipsoid.lengths = new float[3];
- Tensor.getAxesForEllipsoid(ellipsoid.coef, ellipsoid.axes,
- ellipsoid.lengths);
+ ellipsoid.setEquation((double[]) value);
return;
}
if ("center" == propertyName) {
- ellipsoid.center = (P3) value;
- updateEquation(ellipsoid);
+ ellipsoid.setCenter((P3) value);
return;
}
if ("scale" == propertyName) {
- float scale = ((Float) value).floatValue();
- if (scale <= 0 || ellipsoid.lengths == null) {
- ellipsoid.isValid = false;
- } else {
- for (int i = 0; i < 3; i++)
- ellipsoid.lengths[i] *= scale / ellipsoid.scale;
- ellipsoid.scale = scale;
- updateEquation(ellipsoid);
- }
+ ellipsoid.setScale(((Float) value).floatValue());
return;
}
if ("color" == propertyName) {
@@ -225,91 +220,38 @@
}
}
- private void setPoints(Object[] data) {
- P3[] value = (P3[]) data[1];
- if (value == null)
- return;
- BS bs = (BS) data[2];
- int n = bs.cardinality();
- if (n < 3)
- return;
- P3 ptCenter = new P3();
- for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1))
- ptCenter.add(value[i]);
- ptCenter.scale(1.0f/n);
- ellipsoid.center = ptCenter;
- double Sxx = 0, Syy = 0, Szz = 0, Sxy = 0, Sxz = 0, Syz = 0;
- P3 pt = new P3();
- for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
- pt.setT(value[i]);
- pt.sub(ptCenter);
- Sxx += (double) pt.x * (double) pt.x;
- Syy += (double) pt.y * (double) pt.y;
- Szz += (double) pt.z * (double) pt.z;
- Sxy += (double) pt.x * (double) pt.y;
- Sxz += (double) pt.x * (double) pt.z;
- Syz += (double) pt.y * (double) pt.z;
- }
- double[][] N = new double[3][3];
- N[0][0] = Syy + Szz;
- N[0][1] = N[1][0] = -Sxy;
- N[0][2] = N[2][0] = -Sxz;
- N[1][1] = Sxx + Szz;
- N[1][2] = N[2][1] = -Syz;
- N[2][2] = Sxx + Syy;
+// private void setPoints(P3[] points, BS bs) {
+// return;
+ // doesn't really work. Just something I was playing with.
+// if (points == null)
+// return;
+// int n = bs.cardinality();
+// if (n < 3)
+// return;
+// P3 ptCenter = new P3();
+// for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1))
+// ptCenter.add(points[i]);
+// ptCenter.scale(1.0f/n);
+// double Sxx = 0, Syy = 0, Szz = 0, Sxy = 0, Sxz = 0, Syz = 0;
+// P3 pt = new P3();
+// for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
+// pt.setT(points[i]);
+// pt.sub(ptCenter);
+// Sxx += (double) pt.x * (double) pt.x;
+// Sxy += (double) pt.x * (double) pt.y;
+// Sxz += (double) pt.x * (double) pt.z;
+// Syy += (double) pt.y * (double) pt.y;
+// Szz += (double) pt.z * (double) pt.z;
+// Syz += (double) pt.y * (double) pt.z;
+// }
+// double[][] N = new double[3][3];
+// N[0][0] = Syy + Szz;
+// N[1][1] = Sxx + Szz;
+// N[2][2] = Sxx + Syy;
+// Eigen eigen = Eigen.newM(N);
+// ellipsoid.setEigen(ptCenter, eigen, 1f / n / 3);
+// }
- Eigen eigen = Eigen.newM(N);
-
- ellipsoid.axes = eigen.getEigenVectors3();
- double[] v = eigen.getEigenvalues();
- ellipsoid.lengths = new float[3];
- for (int i = 0; i < 3; i++)
- ellipsoid.lengths[i] = (float) v[i] / n / 3;
- ellipsoid.scale = 1;
- updateEquation(ellipsoid);
- }
-
- private void setAtoms(BS bs) {
- int n = bs.cardinality();
- if (n == 0)
- return;
- Atom[] atoms = viewer.modelSet.atoms;
- P3 ptCenter = new P3();
- for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1))
- ptCenter.add(atoms[i]);
- ptCenter.scale(1.0f/n);
- ellipsoid.center = ptCenter;
- double Sxx = 0, Syy = 0, Szz = 0, Sxy = 0, Sxz = 0, Syz = 0;
- P3 pt = new P3();
- for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
- pt.setT(atoms[i]);
- pt.sub(ptCenter);
- Sxx += (double) pt.x * (double) pt.x;
- Syy += (double) pt.y * (double) pt.y;
- Szz += (double) pt.z * (double) pt.z;
- Sxy += (double) pt.x * (double) pt.y;
- Sxz += (double) pt.x * (double) pt.z;
- Syz += (double) pt.y * (double) pt.z;
- }
- double[][] N = new double[3][3];
- N[0][0] = Syy + Szz;
- N[0][1] = N[1][0] = -Sxy;
- N[0][2] = N[2][0] = -Sxz;
- N[1][1] = Sxx + Szz;
- N[1][2] = N[2][1] = -Syz;
- N[2][2] = Sxx + Syy;
-
- Eigen eigen = Eigen.newM(N);
-
- ellipsoid.axes = eigen.getEigenVectors3();
- double[] v = eigen.getEigenvalues();
- ellipsoid.lengths = new float[3];
- for (int i = 0; i < 3; i++)
- ellipsoid.lengths[i] = (float) v[i] / n / 3;
- ellipsoid.scale = 1;
- updateEquation(ellipsoid);
- }
-
private void checkSets() {
if (colixset == null) {
colixset = ArrayUtil.newShort2(3);
@@ -318,17 +260,60 @@
}
}
- private static void updateEquation(Ellipsoid ellipsoid) {
- if (ellipsoid.axes == null || ellipsoid.lengths == null)
+ public static void getEquationForQuadricWithCenter(float x, float y, float z,
+ Matrix3f mToElliptical,
+ V3 vTemp, Matrix3f mTemp,
+ double[] coef,
+ Matrix4f mDeriv) {
+ /* Starting with a center point and a matrix that converts cartesian
+ * or screen coordinates to ellipsoidal coordinates,
+ * this method fills a float[10] with the terms for the
+ * equation for the ellipsoid:
+ *
+ * c0 x^2 + c1 y^2 + c2 z^2 + c3 xy + c4 xz + c5 yz + c6 x + c7 y + c8 z -
1 = 0
+ *
+ * I made this up; I haven't seen it in print. -- Bob Hanson, 4/2008
+ *
+ */
+
+ vTemp.set(x, y, z);
+ mToElliptical.transform(vTemp);
+ double f = 1 - vTemp.dot(vTemp); // J
+ mTemp.transposeM(mToElliptical);
+ mTemp.transform(vTemp);
+ mTemp.mul(mToElliptical);
+ coef[0] = mTemp.m00 / f; // A = aXX
+ coef[1] = mTemp.m11 / f; // B = aYY
+ coef[2] = mTemp.m22 / f; // C = aZZ
+ coef[3] = mTemp.m01 * 2 / f; // D = aXY
+ coef[4] = mTemp.m02 * 2 / f; // E = aXZ
+ coef[5] = mTemp.m12 * 2 / f; // F = aYZ
+ coef[6] = -2 * vTemp.x / f; // G = aX
+ coef[7] = -2 * vTemp.y / f; // H = aY
+ coef[8] = -2 * vTemp.z / f; // I = aZ
+ coef[9] = -1; // J = -1
+
+ /*
+ * f = Ax^2 + By^2 + Cz^2 + Dxy + Exz + Fyz + Gx + Hy + Iz + J
+ * df/dx = 2Ax + Dy + Ez + G
+ * df/dy = Dx + 2By + Fz + H
+ * df/dz = Ex + Fy + 2Cz + I
+ */
+
+ if (mDeriv == null)
return;
- Matrix3f mat = new Matrix3f();
- Matrix3f mTemp = new Matrix3f();
- V3 v1 = new V3();
- ellipsoid.coef = new double[10];
- Tensor.getEquationForQuadricWithCenter(ellipsoid.center.x,
- ellipsoid.center.y, ellipsoid.center.z, mat, v1, mTemp, ellipsoid.coef,
- null);
- ellipsoid.isValid = true;
+ mDeriv.setIdentity();
+ mDeriv.m00 = (float) (2 * coef[0]);
+ mDeriv.m11 = (float) (2 * coef[1]);
+ mDeriv.m22 = (float) (2 * coef[2]);
+
+ mDeriv.m01 = mDeriv.m10 = (float) coef[3];
+ mDeriv.m02 = mDeriv.m20 = (float) coef[4];
+ mDeriv.m12 = mDeriv.m21 = (float) coef[5];
+
+ mDeriv.m03 = (float) coef[6];
+ mDeriv.m13 = (float) coef[7];
+ mDeriv.m23 = (float) coef[8];
}
@Override
@@ -422,11 +407,83 @@
public boolean isValid;
boolean isOn = true;
- Ellipsoid(String id, int modelIndex) {
+ protected Ellipsoid(String id, int modelIndex) {
this.id = id;
this.modelIndex = modelIndex;
}
+ public void setCenter(P3 center) {
+ this.center = center;
+ updateEquation();
+ }
+
+ public void setScale(float scale) {
+ if (scale <= 0 || lengths == null) {
+ isValid = false;
+ } else {
+ for (int i = 0; i < 3; i++)
+ lengths[i] *= scale / scale;
+ this.scale = scale;
+ updateEquation();
+ }
+ }
+
+// public void setEigen(P3 ptCenter, Eigen eigen, float factor) {
+// center = ptCenter;
+// axes = eigen.getEigenVectors3();
+// double[] v = eigen.getEigenvalues();
+// lengths = new float[3];
+// for (int i = 0; i < 3; i++)
+// lengths[i] = (float) (v[i] * factor);
+// scale = 1;
+// updateEquation();
+// }
+
+ protected void setEquation(double[] coef) {
+ Tensor t = new Tensor().setThermal(this.coef = coef);
+ axes = t.eigenVectors;
+ lengths = new float[] { t.getLength(0), t.getLength(1), t.getLength(2) };
+ }
+
+ protected void setAxes(V3[] axes) {
+ isValid = false;
+ this.axes = axes;
+ lengths = new float[3];
+ scale = 1;
+ for (int i = 0; i < 2; i++) {
+ if (axes[i].length() > axes[i + 1].length()) {
+ V3 v = axes[i];
+ axes[i] = axes[i + 1];
+ axes[i + 1] = v;
+ if (i == 1)
+ i = -1;
+ }
+ }
+ for (int i = 0; i < 3; i++) {
+ lengths[i] = axes[i].length();
+ if (lengths[i] == 0)
+ return;
+ axes[i].normalize();
+ }
+ if (Math.abs(axes[0].dot(axes[1])) > 0.0001f
+ || Math.abs(axes[0].dot(axes[1])) > 0.0001f
+ || Math.abs(axes[0].dot(axes[1])) > 0.0001f)
+ return;
+ updateEquation();
+ }
+
+ private void updateEquation() {
+ if (axes == null || lengths == null)
+ return;
+ Matrix3f mat = new Matrix3f();
+ Matrix3f mTemp = new Matrix3f();
+ V3 v1 = new V3();
+ coef = new double[10];
+ getEquationForQuadricWithCenter(center.x, center.y, center.z, mat, v1,
+ mTemp, coef, null);
+ isValid = true;
+ }
+
}
}
Modified: trunk/Jmol/src/org/jmol/symmetry/UnitCell.java
===================================================================
--- trunk/Jmol/src/org/jmol/symmetry/UnitCell.java 2013-06-27 16:03:02 UTC
(rev 18375)
+++ trunk/Jmol/src/org/jmol/symmetry/UnitCell.java 2013-06-27 21:26:13 UTC
(rev 18376)
@@ -294,9 +294,11 @@
*/
if (parBorU[0] == 0) { // this is iso
- float[] lengths = new float[3];
- lengths[0] = lengths[1] = lengths[2] = (float) Math.sqrt(parBorU[7]);
- return new Tensor().fromVectors(null, lengths, 7, true);
+ float[] eigenValues = new float[3];
+ eigenValues[0] = eigenValues[1] = eigenValues[2] = parBorU[7];
+ // sqrt will be taken when converted to lengths later
+ // no factor of 0.5 pi^2
+ return new Tensor().setVectors(null, eigenValues, true, 1);
}
double[] Bcart = new double[6];
@@ -356,7 +358,7 @@
//System.out.println("UnitCell Bcart=" + Bcart[0] + " " + Bcart[1] + " "
// + Bcart[2] + " " + Bcart[3] + " " + Bcart[4] + " " + Bcart[5]);
- return new Tensor().fromBCart(Bcart);
+ return new Tensor().setThermal(Bcart);
}
P3[] getCanonicalCopy(float scale) {
Modified: trunk/Jmol/src/org/jmol/util/Eigen.java
===================================================================
--- trunk/Jmol/src/org/jmol/util/Eigen.java 2013-06-27 16:03:02 UTC (rev
18375)
+++ trunk/Jmol/src/org/jmol/util/Eigen.java 2013-06-27 21:26:13 UTC (rev
18376)
@@ -27,7 +27,6 @@
import java.util.Arrays;
import java.util.Comparator;
-
//import org.jmol.util.Escape;
/**
@@ -68,27 +67,31 @@
e = new double[n];
}
-
+ /**
+ *
+ * @param m may be 3 or 4 here
+ * @return Eigen e
+ */
public static Eigen newM(double[][] m) {
Eigen e = new Eigen(m.length);
e.calc(m);
return e;
}
- public static void getUnitVectors(double[][] m, V3[] unitVectors, float[]
lengths) {
- newM(m).set(unitVectors, lengths);
- sort(unitVectors, lengths, null);
+ public static void getUnitVectors(double[][] m, V3[] eigenVectors,
+ float[] eigenValues) {
+ newM(m).fillArrays(eigenVectors, eigenValues);
+ sort(eigenVectors, eigenValues);
}
- private void set(V3[] unitVectors, float[] lengths) {
- float[][] eigenVectors = getEigenvectorsFloatTransposed();
- double[] eigenValues = getRealEigenvalues();
-
+ private void fillArrays(V3[] eigenVectors, float[] eigenValues) {
+ float[][] vectors = getEigenvectorsFloatTransposed();
+ double[] lambdas = getRealEigenvalues();
for (int i = 0; i < n; i++) {
- if (unitVectors[i] == null)
- unitVectors[i] = new V3();
- unitVectors[i].setA(eigenVectors[i]);
- lengths[i] = (float) Math.sqrt(Math.abs(eigenValues[i]));
+ if (eigenVectors[i] == null)
+ eigenVectors[i] = new V3();
+ eigenVectors[i].setA(vectors[i]);
+ eigenValues[i] = (float) lambdas[i];
}
}
@@ -100,7 +103,7 @@
*/
public void calc(double[][] A) {
-
+
/* Jmol only has need of symmetric solutions
*
issymmetric = true;
@@ -113,35 +116,35 @@
if (issymmetric) {
*/
- for (int i = 0; i < n; i++) {
- for (int j = 0; j < n; j++) {
- V[i][j] = A[i][j];
- }
+ for (int i = 0; i < n; i++) {
+ for (int j = 0; j < n; j++) {
+ V[i][j] = A[i][j];
}
+ }
- // Tridiagonalize.
- tred2();
+ // Tridiagonalize.
+ tred2();
- // Diagonalize.
- tql2();
- /*
- } else {
- H = new double[n][n];
- ort = new double[n];
+ // Diagonalize.
+ tql2();
+ /*
+ } else {
+ H = new double[n][n];
+ ort = new double[n];
- for (int j = 0; j < n; j++) {
- for (int i = 0; i < n; i++) {
- H[i][j] = A[i][j];
+ for (int j = 0; j < n; j++) {
+ for (int i = 0; i < n; i++) {
+ H[i][j] = A[i][j];
+ }
}
- }
- // Reduce to Hessenberg form.
- orthes();
+ // Reduce to Hessenberg form.
+ orthes();
- // Reduce Hessenberg to real Schur form.
- hqr2();
- }
- */
+ // Reduce Hessenberg to real Schur form.
+ hqr2();
+ }
+ */
}
@@ -181,11 +184,11 @@
f[j][i] = (float) V[i][j];
return f;
}
-
+
public V3[] getEigenVectors3() {
V3[] v = new V3[3];
for (int i = 0; i < 3; i++) {
- v[i] = V3.new3((float)V[0][i], (float)V[1][i], (float)V[2][i]);
+ v[i] = V3.new3((float) V[0][i], (float) V[1][i], (float) V[2][i]);
}
return v;
}
@@ -199,7 +202,7 @@
*
* @serial matrix dimension.
*/
- private int n;
+ private int n = 3;
/**
* Symmetry flag.
@@ -1057,15 +1060,15 @@
}
public static Tensor getEllipsoidDD(double[][] a) {
- Eigen eigen = new Eigen(3);
+ Eigen eigen = new Eigen(3);
eigen.calc(a);
Matrix3f m = new Matrix3f();
float[] mm = new float[9];
- for (int i = 0, p=0; i < 3; i++)
+ for (int i = 0, p = 0; i < 3; i++)
for (int j = 0; j < 3; j++)
mm[p++] = (float) a[i][j];
m.setA(mm);
-
+
V3[] evec = eigen.getEigenVectors3();
V3 n = new V3();
V3 cross = new V3();
@@ -1076,65 +1079,58 @@
//Logger.info("v[i], n, n x v[i]"+ evec[i] + " " + n + " " + cross);
n.setT(evec[i]);
n.normalize();
- cross.cross(evec[i], evec[(i + 1)%3]);
+ cross.cross(evec[i], evec[(i + 1) % 3]);
//Logger.info("draw id eigv" + i + " " + Escape.eP(evec[i]) + " color "
+ (i == 0 ? "red": i == 1 ? "green" : "blue") + " # " + n + " " + cross);
}
- Logger.info("eigVal+vec (" + eigen.d[0] + " + " + eigen.e[0]
- + ")\n (" + eigen.d[1] + " + " + eigen.e[1]
+ Logger.info("eigVal+vec (" + eigen.d[0] + " + " + eigen.e[0]
+ + ")\n (" + eigen.d[1] + " + " + eigen.e[1]
+ ")\n (" + eigen.d[2] + " + " + eigen.e[2] + ")");
-
+
V3[] unitVectors = new V3[3];
- float[] lengths = new float[3];
- eigen.set(unitVectors, lengths);
- int mask = sort(unitVectors, lengths, eigen.d);
- return new Tensor().fromVectors(unitVectors, lengths, mask, false);
+ float[] eigenValues = new float[3];
+ eigen.fillArrays(unitVectors, eigenValues);
+ return new Tensor().setVectors(unitVectors, eigenValues, false, 1);
}
- public static Tensor getEllipsoid(V3[] vectors, float[] lengths, boolean
isThermal) {
+ public static Tensor getEllipsoid(V3[] eigenVectors, float[] eigenValues,
+ boolean isThermal) {
//[0] is shortest; [2] is longest
- V3[] unitVectors = new V3[vectors.length];
- for (int i = vectors.length; --i >= 0;)
- unitVectors[i] = V3.newV(vectors[i]);
- sort(unitVectors, lengths, null);
- return new Tensor().fromVectors(unitVectors, lengths, 7, isThermal);
+ V3[] unitVectors = new V3[3];
+ for (int i = eigenVectors.length; --i >= 0;)
+ unitVectors[i] = V3.newV(eigenVectors[i]);
+ sort(unitVectors, eigenValues);
+ return new Tensor().setVectors(unitVectors, eigenValues, isThermal, 1);
}
/**
* sorts vectors by absolute value and normalizes them
- * @param vectors
- * @param lengths
- * @param values
- * @return mask 0 - 7 -- 1 for positive, 0 for negative eigenvalue
+ *
+ * @param eigenVectors
+ * @param eigenValues
*/
- private static int sort(V3[] vectors, float[] lengths, double[] values) {
- // for atoms, lengths need to have length 3 to allow for scaling
+ private static void sort(V3[] eigenVectors, float[] eigenValues) {
Object[][] o = new Object[][] {
- new Object[] { vectors[0], Float.valueOf(Math.abs(lengths[0])), values
== null || values[0] >= 0 ? Boolean.TRUE : null },
- new Object[] { vectors[1], Float.valueOf(Math.abs(lengths[1])), values
== null || values[1] >= 0 ? Boolean.TRUE : null },
- new Object[] { vectors[2], Float.valueOf(Math.abs(lengths[2])), values
== null || values[2] >= 0 ? Boolean.TRUE : null } };
+ new Object[] { eigenVectors[0], Float.valueOf(eigenValues[0]) },
+ new Object[] { eigenVectors[1], Float.valueOf(eigenValues[1]) },
+ new Object[] { eigenVectors[2], Float.valueOf(eigenValues[2]) } };
Arrays.sort(o, new EigenSort());
-
- int mask = 0;
for (int i = 0; i < 3; i++) {
- vectors[i] = V3.newV((V3) o[i][0]);
- vectors[i].normalize();
- lengths[i] = ((Float) o[i][1]).floatValue();
- if (o[i][2] != null)
- mask += 1 << i;
+ eigenVectors[i] = V3.newV((V3) o[i][0]);
+ eigenVectors[i].normalize();
+ eigenValues[i] = ((Float) o[i][1]).floatValue();
}
- return mask;
}
-
+
/**
- * sort from smallest to largest
+ * sort from smallest to largest absolute
*
*/
- protected static class EigenSort implements Comparator<Object[]> {
+ protected static class EigenSort implements Comparator<Object[]> {
public int compare(Object[] o1, Object[] o2) {
- float a = ((Float)o1[1]).floatValue();
- float b = ((Float)o2[1]).floatValue();
+ float a = Math.abs(((Float) o1[1]).floatValue());
+ float b = Math.abs(((Float) o2[1]).floatValue());
return (a < b ? -1 : a > b ? 1 : 0);
- }
+ }
}
}
Modified: trunk/Jmol/src/org/jmol/util/Tensor.java
===================================================================
--- trunk/Jmol/src/org/jmol/util/Tensor.java 2013-06-27 16:03:02 UTC (rev
18375)
+++ trunk/Jmol/src/org/jmol/util/Tensor.java 2013-06-27 21:26:13 UTC (rev
18376)
@@ -28,15 +28,77 @@
public float[] eigenValues;
public V3[] eigenVectors;
- public boolean isThermalEllipsoid = true;
+ public boolean forThermalEllipsoid = true;
public float scale = 1;
+ public float typeFactor = 1;
public int eigenSignMask = 7;
+ private float[] lengths;
- public void setScale(float f) {
- for (int i = 0; i < 3; i++)
- eigenValues[i] *= f;
+ private static float ONE_OVER_ROOT2_PI = (float) (Math.sqrt(0.5) / Math.PI);
+
+ public Tensor setThermal(double[] coef) {
+ forThermalEllipsoid = true;
+ eigenValues = new float[3];
+ eigenVectors = new V3[3];
+ // assumes an ellipsoid centered on 0,0,0
+ // called by UnitCell for the initial creation of Object[] ellipsoid
+ double[][] mat = new double[3][3];
+ mat[0][0] = coef[0]; //XX
+ mat[1][1] = coef[1]; //YY
+ mat[2][2] = coef[2]; //ZZ
+ mat[0][1] = mat[1][0] = coef[3] / 2; //XY
+ mat[0][2] = mat[2][0] = coef[4] / 2; //XZ
+ mat[1][2] = mat[2][1] = coef[5] / 2; //YZ
+ Eigen.getUnitVectors(mat, eigenVectors, eigenValues);
+ typeFactor = ONE_OVER_ROOT2_PI;
+ eigenSignMask = 7;
+ return this;
}
+
+ /**
+ *
+ * @param eigenVectors may be null, in which case typeFactor = 1
+ * @param eigenValues
+ * @param forThermalEllipsoid
+ * @param typeFactor
+ * @return this tensor
+ */
+ public Tensor setVectors(V3[] eigenVectors, float[] eigenValues, boolean
forThermalEllipsoid, float typeFactor) {
+ this.eigenVectors = eigenVectors;
+ this.eigenValues = eigenValues;
+ this.forThermalEllipsoid = forThermalEllipsoid;
+ this.typeFactor = typeFactor;
+ eigenSignMask = (eigenValues[0] >= 0 ? 1 : 0) + (eigenValues[1] >= 0 ? 2 :
0) + (eigenValues[2] >= 0 ? 4 : 0);
+ return this;
+ }
+
+ public void setTypeFactor(float f) {
+ typeFactor = f;
+ lengths = null;
+ }
+ public void setScale(float scale) {
+ this.scale = scale;
+ lengths = null;
+ }
+
+ public float getLength(int i) {
+ if (lengths == null)
+ setLengths();
+ return lengths[i];
+ }
+
+ public void setLengths() {
+ if (lengths == null)
+ lengths = new float[3];
+ if (forThermalEllipsoid)
+ for (int i = 0; i < lengths.length; i++)
+ lengths[i] = (float) (Math.sqrt(Math.abs(eigenValues[i])) * typeFactor
* scale);
+ else
+ for (int i = 0; i < lengths.length; i++)
+ lengths[i] = (Math.abs(eigenValues[i]) * typeFactor * scale);
+ }
+
@Override
public String toString() {
return (eigenVectors == null ? "" + eigenValues[0] :
@@ -45,15 +107,6 @@
+ eigenVectors[2] + "\t" + eigenValues[2] + "\n");
}
- public Tensor fromVectors(V3[] eigenVectors, float[] eigenValues,
- int eigenSignMask, boolean isThermal) {
- this.eigenVectors = eigenVectors;
- this.eigenValues = eigenValues;
- this.eigenSignMask = eigenSignMask;
- isThermalEllipsoid = isThermal;
- return this;
- }
-
////////// Ellipsoid Code ///////////
//
// Bob Hanson, 4/2008
@@ -64,141 +117,12 @@
//
//////////////////////////////////////
- private static float ONE_OVER_ROOT2_PI = (float) (Math.sqrt(0.5) / Math.PI);
- public Tensor fromBCart(double[] bcart) {
- isThermalEllipsoid = true;
- eigenValues = new float[3];
- eigenVectors = new V3[3];
- getAxesForEllipsoid(bcart, eigenVectors, eigenValues);
-
- for (int i = 0; i < 3; i++)
- eigenValues[i] *= ONE_OVER_ROOT2_PI;
- return this;
- }
-
public void rotate(Matrix4f mat) {
if (eigenVectors != null)
for (int i = 0; i < 3; i++)
mat.transformV(eigenVectors[i]);
}
- public void setSize(int size) {
- scale = (isThermalEllipsoid ? Tensor.getThermalRadius(size) : size < 1 ? 0
: size / 100.0f);
- }
-
- public static void getAxesForEllipsoid(double[] coef, V3[] unitVectors,
float[] lengths) {
-
- // assumes an ellipsoid centered on 0,0,0
- // called by UnitCell for the initial creation of Object[] ellipsoid
-
- double[][] mat = new double[3][3];
- mat[0][0] = coef[0]; //XX
- mat[1][1] = coef[1]; //YY
- mat[2][2] = coef[2]; //ZZ
- mat[0][1] = mat[1][0] = coef[3] / 2; //XY
- mat[0][2] = mat[2][0] = coef[4] / 2; //XZ
- mat[1][2] = mat[2][1] = coef[5] / 2; //YZ
- Eigen.getUnitVectors(mat, unitVectors, lengths);
- }
-
- public static Matrix3f setEllipsoidMatrix(V3[] unitAxes, float[] lengths, V3
vTemp, Matrix3f mat) {
- /*
- * Create a matrix that transforms cartesian coordinates
- * into ellipsoidal coordinates, where in that system we
- * are drawing a sphere.
- *
- */
-
- for (int i = 0; i < 3; i++) {
- vTemp.setT(unitAxes[i]);
- vTemp.scale(lengths[i]);
- mat.setColumnV(i, vTemp);
- }
- mat.invertM(mat);
- return mat;
- }
-
- public static void getEquationForQuadricWithCenter(float x, float y, float
z, Matrix3f mToElliptical,
- V3 vTemp, Matrix3f mTemp,
double[] coef, Matrix4f mDeriv) {
- /* Starting with a center point and a matrix that converts cartesian
- * or screen coordinates to ellipsoidal coordinates,
- * this method fills a float[10] with the terms for the
- * equation for the ellipsoid:
- *
- * c0 x^2 + c1 y^2 + c2 z^2 + c3 xy + c4 xz + c5 yz + c6 x + c7 y + c8 z -
1 = 0
- *
- * I made this up; I haven't seen it in print. -- Bob Hanson, 4/2008
- *
- */
-
- vTemp.set(x, y, z);
- mToElliptical.transform(vTemp);
- double f = 1 - vTemp.dot(vTemp); // J
- mTemp.transposeM(mToElliptical);
- mTemp.transform(vTemp);
- mTemp.mul(mToElliptical);
- coef[0] = mTemp.m00 / f; // A = aXX
- coef[1] = mTemp.m11 / f; // B = aYY
- coef[2] = mTemp.m22 / f; // C = aZZ
- coef[3] = mTemp.m01 * 2 / f; // D = aXY
- coef[4] = mTemp.m02 * 2 / f; // E = aXZ
- coef[5] = mTemp.m12 * 2 / f; // F = aYZ
- coef[6] = -2 * vTemp.x / f; // G = aX
- coef[7] = -2 * vTemp.y / f; // H = aY
- coef[8] = -2 * vTemp.z / f; // I = aZ
- coef[9] = -1; // J = -1
-
- /*
- * f = Ax^2 + By^2 + Cz^2 + Dxy + Exz + Fyz + Gx + Hy + Iz + J
- * df/dx = 2Ax + Dy + Ez + G
- * df/dy = Dx + 2By + Fz + H
- * df/dz = Ex + Fy + 2Cz + I
- */
-
- if (mDeriv == null)
- return;
- mDeriv.setIdentity();
- mDeriv.m00 = (float) (2 * coef[0]);
- mDeriv.m11 = (float) (2 * coef[1]);
- mDeriv.m22 = (float) (2 * coef[2]);
-
- mDeriv.m01 = mDeriv.m10 = (float) coef[3];
- mDeriv.m02 = mDeriv.m20 = (float) coef[4];
- mDeriv.m12 = mDeriv.m21 = (float) coef[5];
-
- mDeriv.m03 = (float) coef[6];
- mDeriv.m13 = (float) coef[7];
- mDeriv.m23 = (float) coef[8];
- }
-
- public static boolean getQuardricZ(double x, double y,
- double[] coef, double[] zroot) {
-
- /* simple quadratic formula for:
- *
- * c0 x^2 + c1 y^2 + c2 z^2 + c3 xy + c4 xz + c5 yz + c6 x + c7 y + c8 z -
1 = 0
- *
- * or:
- *
- * c2 z^2 + (c4 x + c5 y + c8)z + (c0 x^2 + c1 y^2 + c3 xy + c6 x + c7 y -
1) = 0
- *
- * so:
- *
- * z = -(b/2a) +/- sqrt( (b/2a)^2 - c/a )
- */
-
- double b_2a = (coef[4] * x + coef[5] * y + coef[8]) / coef[2] / 2;
- double c_a = (coef[0] * x * x + coef[1] * y * y + coef[3] * x * y
- + coef[6] * x + coef[7] * y - 1) / coef[2];
- double f = b_2a * b_2a - c_a;
- if (f < 0)
- return false;
- f = Math.sqrt(f);
- zroot[0] = (-b_2a - f);
- zroot[1] = (-b_2a + f);
- return true;
- }
-
public static int getOctant(P3 pt) {
int i = 0;
if (pt.x < 0)
@@ -210,27 +134,4 @@
return i;
}
- // from ORTEP manual ftp://ftp.ornl.gov/pub/ortep/man/pdf/chap6.pdf
-
- private static float[] crtval = new float[] {
- 0.3389f, 0.4299f, 0.4951f, 0.5479f, 0.5932f, 0.6334f, 0.6699f, 0.7035f,
- 0.7349f, 0.7644f, 0.7924f, 0.8192f, 0.8447f, 0.8694f, 0.8932f, 0.9162f,
- 0.9386f, 0.9605f, 0.9818f, 1.0026f, 1.0230f, 1.0430f, 1.0627f, 1.0821f,
- 1.1012f, 1.1200f, 1.1386f, 1.1570f, 1.1751f, 1.1932f, 1.2110f, 1.2288f,
- 1.2464f, 1.2638f, 1.2812f, 1.2985f, 1.3158f, 1.3330f, 1.3501f, 1.3672f,
- 1.3842f, 1.4013f, 1.4183f, 1.4354f, 1.4524f, 1.4695f, 1.4866f, 1.5037f,
- 1.5209f, 1.5382f, 1.5555f, 1.5729f, 1.5904f, 1.6080f, 1.6257f, 1.6436f,
- 1.6616f, 1.6797f, 1.6980f, 1.7164f, 1.7351f, 1.7540f, 1.7730f, 1.7924f,
- 1.8119f, 1.8318f, 1.8519f, 1.8724f, 1.8932f, 1.9144f, 1.9360f, 1.9580f,
- 1.9804f, 2.0034f, 2.0269f, 2.0510f, 2.0757f, 2.1012f, 2.1274f, 2.1544f,
- 2.1824f, 2.2114f, 2.2416f, 2.2730f, 2.3059f, 2.3404f, 2.3767f, 2.4153f,
- 2.4563f, 2.5003f, 2.5478f, 2.5997f, 2.6571f, 2.7216f, 2.7955f, 2.8829f,
- 2.9912f, 3.1365f, 3.3682f
- };
-
- final public static float getThermalRadius(int prob) {
- return crtval[prob < 1 ? 0 : prob > 99 ? 98 : prob - 1];
- }
-
-
}
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