com.actelion.research.chem.shredder.Fragment3D Maven / Gradle / Ivy

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There is a newer version: 2024.11.2

package com.actelion.research.chem.shredder;

import com.actelion.research.chem.conf.TorsionDescriptor;

public class Fragment3D implements Comparable {
	private String mIDCode,mIDCoords;
	private TorsionDescriptor mTorsions;
	private int[] mExitAtoms;

	public Fragment3D(String idcode, String coords, TorsionDescriptor td, int[] exitAtoms) {
		this.mIDCode = idcode;
		this.mIDCoords = coords;
		this.mTorsions = td;
		this.mExitAtoms = exitAtoms;
		}

	public String getIDCode() {
		return mIDCode;
		}

	public String getIDCoordinates() {
		return mIDCoords;
		}

	public int[] getExitAtoms() {
		return mExitAtoms;
		}

	public void setCoordinates(String coords) {
		mIDCoords = coords;
		}

	public boolean equals(Fragment3D f) {
		boolean idcodeDiffers = !mIDCode.equals(f.mIDCode);
		return !(idcodeDiffers || (mTorsions != null && !mTorsions.equals(f.mTorsions)));
		}

	@Override public int compareTo(Fragment3D f) {
		int comparison = mIDCode.compareTo(f.mIDCode);
		if (comparison != 0 || mTorsions == null)	// different structure or no rotatable bonds
		return comparison;

		return mTorsions.compareTo(f.mTorsions);
		}
	}