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* $Date: 2006-08-14 21:51:36 +0200 (Mon, 14 Aug 2006) $
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* Copyright (C) 2006-2007 Miguel Rojas <miguel.rojas@uni-koeln.de>
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* Contact: cdk-devel@lists.sourceforge.net
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public License
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* as published by the Free Software Foundation; either version 2.1
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* of the License, or (at your option) any later version.
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU Lesser General Public License for more details.
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* You should have received a copy of the GNU Lesser General Public License
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* along with this program; if not, write to the Free Software
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* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
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package org.openscience.cdk.interfaces;
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* A PDBAtom is a subclass of a Atom which is supposed to store
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* additional informations about the Atom
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* @cdk.module interfaces
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* @author Miguel Rojas <miguel.rojas@uni-koeln.de>
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* @cdk.created 2006-11-20
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* @cdk.keyword pdbpolymer
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public interface IPDBAtom extends IAtom {
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* get one entire line from the PDB entry file which describe the IPDBAtom.
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* It consists of 80 columns.
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* @return a String with all information
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public String getRecord();
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* set one entire line from the PDB entry file which describe the IPDBAtom.
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* It consists of 80 columns.
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* @param newRecord A String with all information
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public void setRecord(String newRecord);
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* get the Temperature factor of this atom.
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* @return the Temperature factor of this atom
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public double getTempFactor();
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* set the Temperature factor of this atom.
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* @param newTempFactor the Temperature factor of this atom
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public void setTempFactor(double newTempFactor);
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* get the Residue name of this atom.
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* @return the Residue name of this atom
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public String getResName();
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* set the Residue name of this atom.
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* @param newResName the Residue name of this atom
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public void setResName(String newResName);
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* get Code for insertion of residues of this atom.
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* @return the Code for insertion of residues of this atom
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public String getICode();
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* set the Code for insertion of residues of this atom.
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* @param newICode the Code for insertion of residues of this atom
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public void setICode(String newICode);
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* get the Atom name of this atom.
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* @return the Atom name of this atom
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public String getName();
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* set the Atom name of this atom.
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* @param newName the Atom name of this atom
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public void setName(String newName);
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* get the Chain identifier of this atom.
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* @return the Chain identifier of this atom
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public String getChainID();
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* set the Chain identifier of this atom.
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* @param newChainID the Chain identifier of this atom
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public void setChainID(String newChainID);
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* get the Alternate location indicator of this atom.
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* @return the Alternate location indicator of this atom
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public String getAltLoc();
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* set the Alternate location indicator of this atom.
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* @param newAltLoc the Alternate location indicator of this atom
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public void setAltLoc(String newAltLoc);
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* get the Segment identifier, left-justified of this atom.
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* @return the Segment identifier, left-justified of this atom
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public String getSegID();
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* set the Segment identifier, left-justified of this atom.
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* @param newSegID the Segment identifier, left-justified of this atom
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public void setSegID(String newSegID);
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* get the Atom serial number of this atom.
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* @return the Atom serial number of this atom
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public int getSerial();
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* set the Atom serial number of this atom.
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* @param newSerial the Atom serial number of this atom
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public void setSerial(int newSerial);
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* get the Residue sequence number of this atom.
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* @return the Residue sequence number of this atom
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public String getResSeq();
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* set the Residue sequence number of this atom.
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* @param newResSeq the Residue sequence number of this atom
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public void setResSeq(String newResSeq);
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public boolean getOxt();
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public void setOxt(boolean newOxt);
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public boolean getHetAtom();
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public void setHetAtom(boolean newHetAtom);
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* get the Occupancy of this atom.
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* @return the Occupancy of this atom
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public double getOccupancy();
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* set the Occupancy of this atom.
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* @param newOccupancy the Occupancy of this atom
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public void setOccupancy(double newOccupancy);