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.
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  package com.actelion.research.chem.properties.fractaldimension;
  
  import com.actelion.research.chem.ExtendedMoleculeFunctions;
  import com.actelion.research.util.Formatter;
  
  import java.util.ArrayList;
  import java.util.List;
  
  /**
   * ResultFracDimCalc
   * <p>Modest v. Korff</p>
   * <p>
   * Created by korffmo1 on 28.08.18.
   */
  public class ResultFracDimCalc extends InputObjectFracDimCalc {
  
  
  
      int idMolecule;
  
      double fractalDimension;
  
      int atomCount;
      int bondCount;
      int bondsAtMaxFrag;
  
      int maxNumUniqueFrags;
  
      int sumUniqueFrags;
  
      String message;
  
      public ResultFracDimCalc(InputObjectFracDimCalc inputObjectFracDimCalc) {
          super(inputObjectFracDimCalc);
  
          idMolecule = -1;
  
          fractalDimension = Double.NaN;
  
          atomCount = ExtendedMoleculeFunctions.getNumNonHydrogenAtoms(inputObjectFracDimCalc.getData());
          bondCount = ExtendedMoleculeFunctions.getNumBondsNoHydrogen(inputObjectFracDimCalc.getData());
  
          bondsAtMaxFrag = -1;
  
          maxNumUniqueFrags = -1;
  
          sumUniqueFrags = -1;
  
          message = "";
      }
  
      public double getFractalDimension() {
          return fractalDimension;
      }
  
      public int getBondsAtMaxFrag() {
          return bondsAtMaxFrag;
      }
  
      public int getBondCount() {
          return bondCount;
      }
  
      public int getAtomCount() {
          return atomCount;
      }
  
      public int getMaxNumUniqueFrags() {
          return maxNumUniqueFrags;
      }
  
      public int getSumUniqueFrags() {
          return sumUniqueFrags;
      }
  
      public String getMessage() {
          return message;
      }
  
      public String toString() {
          StringBuilder sb = new StringBuilder();
  
          sb.append(getSmiles());
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(getId());
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(getSumUniqueFrags());
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(getAtomCount());
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(getBondCount());
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(getBondsAtMaxFrag());
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(getMaxNumUniqueFrags());
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(Formatter.format3(getFractalDimension()));
          sb.append(ResultFracDimCalcHeaderTags.SEP);
          sb.append(getMessage());
  
          return sb.toString();
      }
  
  }
  