content: package com.actelion.research.chem.phesa;
  
  
  
  
  /** 
   * @version: 1.0, February 2018
   * Author: J. Wahl
   * a molecular shape descriptor is a shape-ensemble (molecular shapes of generated conformers of a molecule)
   * it also contains information about the atom-connectivity,elements,... so for any molecular shape, the corresponding
   * molecule can be reconstructed 
   * there are different modi for calculating the shape similarity:
   * 0: only takes into account molecule shape for alignment and overlap calculation
   * 1: alignment solely based on shape, but overlap calculation incorporates pharmacophore overlaps
   * 2: both alignment and overlap calculation take a combined score of shape and pharmacophore overlap
   * 3: only the pharmacophore overlap is used for both aligment and overlap calculation -> this is the fastest method!
   * 19 April 2018: performance enhancement by using a cutoff for the calculation of atom-atom overlaps and preculated exp-values with linear interpolation
   * TODO: add Tversky index
  */
  
  
  public class DescriptorHandlerShapeOneConf extends DescriptorHandlerShape {
  
  	public DescriptorHandlerShapeOneConf() {
  		super(true);
  	}
  	
  
  	public DescriptorHandlerShapeOneConf(double ppWeight) {
  		super(ppWeight);
  	}
  	
  	public DescriptorHandlerShapeOneConf(int maxConfs,double ppWeight) {
  		super(true,maxConfs,ppWeight);
  	}
  	
  	@Override
  	public DescriptorHandlerShape getThreadSafeCopy() {
  
  		DescriptorHandlerShape dhs = new DescriptorHandlerShapeOneConf();
  		dhs.ppWeight = ppWeight;
  		dhs.flexible = flexible;
  		dhs.maxConfs = maxConfs;
  		return dhs;
  	}
  
  }