/**
 * This class models atom within an amino acid residue
 * @author Yifeng
 * @date November 16th, 2009
 */
public class Atom {

	public String resName = ""; 	// residue name
	public String atomName = ""; 	// atom name. "CA", "N", "CO" etc.
	//public double vanradii = 0.0; // van radius
	//public double covradii = 0.0; // covalent radius
	public double asa = 0.0; 	// accessible surface area
	public double rcurr = 0.0; 	// ring current effect
	public double electrostat = 0.0; // electric field contriution
	public double hbondeffect = 0.0; // Hbond effect
	public double rcoil = 0.0;  	// random coil
	public double sumofphycs = 0.0;  // rcoil + rcurr + electrostat + hbondeffect
	
 	public double sxpred = 0.0;  	// shiftx prediction cs
//	public double sxcs2  = 0.0;
	
	// final predcs = predicted secondary chemical shift + random coil
	public double predcs = 0.0;  
	
	/**
	 * empty constructor.
	 */
	public Atom(){
		;
	}
	
	public Atom(String res, String atom, double vanra, double covra, double sa, double ring){
		this.resName = res;
		this.atomName = atom;
		//this.vanradii = vanra;
		//this.covradii = covra;
		this.asa = sa;
		this.rcurr = ring;
	}
		
}
