[Jmol-commits] SF.net SVN: jmol: [7538] trunk/Jmol/src/org/jmol/adapter/readers/more/ MopacData.java

[<ha...@us...>]

Revision: 7538
          http://svn.sourceforge.net/jmol/?rev=7538&view=rev
Author:   hansonr
Date:     2007-05-01 08:08:04 -0700 (Tue, 01 May 2007)

Log Message:
-----------
11.1.30 refactoring for incremental load

Added Paths:
-----------
    trunk/Jmol/src/org/jmol/adapter/readers/more/MopacData.java

Added: trunk/Jmol/src/org/jmol/adapter/readers/more/MopacData.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/more/MopacData.java	                        (rev 0)
+++ trunk/Jmol/src/org/jmol/adapter/readers/more/MopacData.java	2007-05-01 15:08:04 UTC (rev 7538)
@@ -0,0 +1,129 @@
+/* $RCSfile$
+ * $Author: hansonr $
+ * $Date: 2006-05-13 19:17:06 -0500 (Sat, 13 May 2006) $
+ * $Revision: 5114 $
+ *
+ * Copyright (C) 2003-2005  Miguel, Jmol Development, www.jmol.org
+ *
+ * Contact: mi...@jm...
+ *
+ *  This library is free software; you can redistribute it and/or
+ *  modify it under the terms of the GNU Lesser General Public
+ *  License as published by the Free Software Foundation; either
+ *  version 2.1 of the License, or (at your option) any later version.
+ *
+ *  This library is distributed in the hope that it will be useful,
+ *  but WITHOUT ANY WARRANTY; without even the implied warranty of
+ *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ *  Lesser General Public License for more details.
+ *
+ *  You should have received a copy of the GNU Lesser General Public
+ *  License along with this library; if not, write to the Free Software
+ *  Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
+ */
+package org.jmol.adapter.readers.more;
+
+/*
+ * Sincere thanks to Jimmy Stewart, Mr...@at... for these constants
+ * 
+ */
+
+public class MopacData {
+
+  ///////////// MOPAC CALCULATION SLATER CONSTANTS //////////////
+
+  private final static boolean isNoble(int atomicNumber) {
+    switch (atomicNumber) {
+    case 2:
+    case 10:
+    case 18:
+    case 36:
+    case 54:
+    case 86:
+      return true;
+    default:
+      return false;
+    }
+  }
+
+  //H                                                             He
+  //Li Be                                          B  C  N  O  F  Ne
+  //Na Mg                                          Al Si P  S  Cl Ar
+  //K  Ca Sc          Ti V  Cr Mn Fe Co Ni Cu Zn   Ga Ge As Se Br Kr
+  //Rb Sr Y           Zr Nb Mo Tc Ru Rh Pd Ag Cd   In Sn Sb Te I  Xe
+  //Cs Ba La Ce-Lu    Hf Ta W  Re Os Ir Pt Au Hg   Tl Pb Bi Po At Rn
+  //Fr Ra Ac Th-Lr    ?? ?? ?? ??
+
+  private final static int[] principalQuantumNumber = new int[] { 0, 1, 1, //  2
+      2, 2, 2, 2, 2, 2, 2, 2, // 10
+      3, 3, 3, 3, 3, 3, 3, 3, // 18
+      4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, // 36
+      5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, // 54
+      6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,
+      6, 6, 6, 6, 6, 6, 6, 6, // 86
+  };
+
+  private final static int getNPQ(int atomicNumber) {
+    return (atomicNumber < principalQuantumNumber.length ? principalQuantumNumber[atomicNumber]
+        : 0);
+  }
+
+  public final static int getNPQs(int atomicNumber) {
+    return getNPQ(atomicNumber)
+        + (atomicNumber > 2 && isNoble(atomicNumber) ? 1 : 0);
+  }
+
+  public final static int getNPQp(int atomicNumber) {
+    return getNPQ(atomicNumber) + (atomicNumber == 2 ? 1 : 0);
+  }
+
+  private final static int[] pnqD = new int[] { 0, //1-10
+      0, 0, //  2
+      0, 0, 0, 0, 0, 0, 0, 0, // 10
+      3, 3, 3, 3, 3, 3, 3, 4, // 18
+      3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 5, // 36
+      4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 6, // 54
+      5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,
+      5, 6, 6, 6, 6, 6, 6, 7, // 86
+  };
+
+  public final static int getNPQd(int atomicNumber) {
+    return (atomicNumber < pnqD.length ? pnqD[atomicNumber] : 0);
+  }
+
+  private final static float[] fact = new float[20];
+  static {
+    fact[0] = 1;
+    for (int n = 1; n < fact.length; n++)
+      fact[n] = fact[n - 1] * n;
+  }
+
+  private final static float fourPi = (float) (4 * Math.PI);
+
+  public final static float getMopacConstS(int atomicNumber, float zeta) {
+    int n = getNPQs(atomicNumber);
+    return (float) (Math.pow(2 * zeta, n + 0.5) * Math.sqrt(1 / fourPi
+        / fact[2 * n]));
+  }
+
+  public final static float getMopacConstP(int atomicNumber, float zeta) {
+    int n = getNPQp(atomicNumber);
+    return (float) (Math.pow(2 * zeta, n + 0.5) * Math.sqrt(3 / fourPi
+        / fact[2 * n]));
+  }
+
+  private final static float[] factorDs = new float[] { 0.5f, 1f,
+      (float) (0.5 / Math.sqrt(3)), 1f, 1f };
+
+  //  x2-y2 xz        2r2 - x2 - y2        yz  xy 
+
+  public static float getFactorD(int n) {
+    return factorDs[n];
+  }
+
+  public final static float getMopacConstD(int atomicNumber, float zeta) {
+    int n = getNPQd(atomicNumber);
+    return (float) (Math.pow(2 * zeta, n + 0.5) * Math.sqrt(15 / fourPi
+        / fact[2 * n]));
+  }
+}


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