/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2006-2007 Miguel Rojas <miguel.rojas@uni-koeln.de>
*
* Contact: cdk-devel@lists.sourceforge.net
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public License
* along with this program; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.cdk.interfaces;
/**
* A PDBAtom is a subclass of a Atom which is supposed to store
* additional informations about the Atom
*
* @cdk.module interfaces
* @cdk.githash
*
* @author Miguel Rojas <miguel.rojas@uni-koeln.de>
* @cdk.created 2006-11-20
*
* @cdk.keyword pdbpolymer
*/
public interface IPDBAtom extends IAtom {
/**
* get one entire line from the PDB entry file which describe the IPDBAtom.
* It consists of 80 columns.
*
* @return a String with all information
*/
public String getRecord();
/**
* set one entire line from the PDB entry file which describe the IPDBAtom.
* It consists of 80 columns.
*
* @param newRecord A String with all information
*/
public void setRecord(String newRecord);
/**
* get the Temperature factor of this atom.
*
* @return the Temperature factor of this atom
*/
public Double getTempFactor();
/**
* set the Temperature factor of this atom.
*
* @param newTempFactor the Temperature factor of this atom
*/
public void setTempFactor(Double newTempFactor);
/**
* get the Residue name of this atom.
*
* @return the Residue name of this atom
*/
public String getResName();
/**
* set the Residue name of this atom.
*
* @param newResName the Residue name of this atom
*/
public void setResName(String newResName);
/**
* get Code for insertion of residues of this atom.
*
* @return the Code for insertion of residues of this atom
*/
public String getICode();
/**
* set the Code for insertion of residues of this atom.
*
* @param newICode the Code for insertion of residues of this atom
*/
public void setICode(String newICode);
/**
* get the Atom name of this atom.
*
* @return the Atom name of this atom
*/
public String getName();
/**
* set the Atom name of this atom.
*
* @param newName the Atom name of this atom
*/
public void setName(String newName);
/**
* get the Chain identifier of this atom.
*
* @return the Chain identifier of this atom
*/
public String getChainID();
/**
* set the Chain identifier of this atom.
*
* @param newChainID the Chain identifier of this atom
*/
public void setChainID(String newChainID);
/**
* get the Alternate location indicator of this atom.
*
* @return the Alternate location indicator of this atom
*/
public String getAltLoc();
/**
* set the Alternate location indicator of this atom.
*
* @param newAltLoc the Alternate location indicator of this atom
*/
public void setAltLoc(String newAltLoc);
/**
* get the Segment identifier, left-justified of this atom.
*
* @return the Segment identifier, left-justified of this atom
*/
public String getSegID();
/**
* set the Segment identifier, left-justified of this atom.
*
* @param newSegID the Segment identifier, left-justified of this atom
*/
public void setSegID(String newSegID);
/**
* get the Atom serial number of this atom.
*
* @return the Atom serial number of this atom
*/
public Integer getSerial();
/**
* set the Atom serial number of this atom.
*
* @param newSerial the Atom serial number of this atom
*/
public void setSerial(Integer newSerial);
/**
* get the Residue sequence number of this atom.
*
* @return the Residue sequence number of this atom
*/
public String getResSeq();
/**
* set the Residue sequence number of this atom.
*
* @param newResSeq the Residue sequence number of this atom
*/
public void setResSeq(String newResSeq);
public Boolean getOxt();
public void setOxt(Boolean newOxt);
public Boolean getHetAtom();
public void setHetAtom(Boolean newHetAtom);
/**
* get the Occupancy of this atom.
*
* @return the Occupancy of this atom
*/
public Double getOccupancy();
/**
* set the Occupancy of this atom.
*
* @param newOccupancy the Occupancy of this atom
*/
public void setOccupancy(Double newOccupancy);
}