content: /*
  * Copyright (c) 1997 - 2016
  * Actelion Pharmaceuticals Ltd.
  * Gewerbestrasse 16
  * CH-4123 Allschwil, Switzerland
  *
  * All rights reserved.
  *
  * Redistribution and use in source and binary forms, with or without
  * modification, are permitted provided that the following conditions are met:
  *
  * 1. Redistributions of source code must retain the above copyright notice, this
  *    list of conditions and the following disclaimer.
  * 2. Redistributions in binary form must reproduce the above copyright notice,
  *    this list of conditions and the following disclaimer in the documentation
  *    and/or other materials provided with the distribution.
  * 3. Neither the name of the the copyright holder nor the
  *    names of its contributors may be used to endorse or promote products
  *    derived from this software without specific prior written permission.
  *
  * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
  * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
  * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
  * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
  * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
  * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
  * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
  * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
  * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  *
  */
  
  package com.actelion.research.chem.forcefield.mmff.table;
  
  import com.actelion.research.chem.forcefield.mmff.Csv;
  import com.actelion.research.chem.forcefield.mmff.MMFFMolecule;
  import com.actelion.research.chem.forcefield.mmff.Search;
  import com.actelion.research.chem.forcefield.mmff.Tables;
  
  public final class Stbn implements com.actelion.research.chem.forcefield.mmff.Searchable {
      private final Object[][] table;
      private final Tables t;
  
      public Stbn(Tables t, String csvpath) {
          table = Csv.readFile(csvpath);
          this.t = t;
      }
  
      @Override
      public int get(int row, int col) {
          return ((Number) table[row][col]).intValue();
      }
  
      @Override
      public int length() {
          return table.length;
      }
  
      /**
       * Returns the index of a row for a given molecule and three
       * connected atoms which form an angle.
       *  @param mol The molecule containing the atoms.
       *  @param a1 Atom 1 (atom i).
       *  @param a2 Atom 2, the central atom (atom j).
       *  @param a3 Atom 3 (atom k).
       *  @return The row index in the table.
       */
      public int index(MMFFMolecule mol, int a1, int a2, int a3) {
          int a1t = mol.getAtomType(a1);
          int a2t = mol.getAtomType(a2);
          int a3t = mol.getAtomType(a3);
          int angt = com.actelion.research.chem.forcefield.mmff.type.Angle.getStbnType(t, mol, a1, a2, a3);
  
          if (a1t > a3t)
              a1t = Search.s(a3t, a3t = a1t);
  
          return Search.binary(new int[]{2,1,3,0},
                  new int[]{a2t,a1t,a3t,angt}, this);
      }
  
      /**
       * Returns 'kba' for a given index in the table.
       *  @param mol The molecule containing the atoms.
       *  @param a1 Atom 1 (atom i).
       *  @param a2 Atom 2, the central atom (atom j).
       *  @param a3 Atom 3 (atom k).
       *  @return The value of 'kba'.
       */
      public double kba(MMFFMolecule mol, int a1, int a2, int a3) {
          int a1t = mol.getAtomType(a1);
          int a3t = mol.getAtomType(a3);
          int b1t = com.actelion.research.chem.forcefield.mmff.type.Bond.getType(t, mol, a1, a2);
          int b2t = com.actelion.research.chem.forcefield.mmff.type.Bond.getType(t, mol, a2, a3);
  
          int idx = index(mol, a1, a2, a3);
          int at = a1t > a3t || a1t == a3t && b1t < b2t ? 1 : 0;
  
          if (idx >= 0)
              return ((Number) table[idx][4+at]).doubleValue();
  
          return t.dfsb.kb(mol, a1, a2, a3);
      }
  }
  