-/*
- * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
- * Copyright (C) $$Year-Rel$$ The Jalview Authors
- *
- * This file is part of Jalview.
- *
- * Jalview is free software: you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation, either version 3
- * of the License, or (at your option) any later version.
- *
- * Jalview 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 General Public License for more details.
- *
- * You should have received a copy of the GNU General Public License
- * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
- * The Jalview Authors are detailed in the 'AUTHORS' file.
- */
package MCview;
-import jalview.schemes.ResidueProperties;
-
-import java.awt.Color;
-
public class Atom
{
- public float x;
-
- public float y;
-
- public float z;
-
- public int number;
-
- public String name;
-
- public String resName;
-
- public int resNumber;
-
- public char insCode = ' ';
-
- public String resNumIns = null;
-
- public int type;
-
- Color color = Color.lightGray;
-
- public String chain;
-
- /**
- * this is a temporary value - designed to store the position in sequence that
- * this atom corresponds to after aligning the chain to a SequenceI object. Do
- * not rely on its value being correct when visualizing sequence colourings on
- * the structure - use the StructureSelectionManager's mapping instead.
- */
- public int alignmentMapping = -1;
-
- public int atomIndex;
-
- public float occupancy = 0;
-
- public float tfactor = 0;
-
- // need these if we ever want to export Atom data
- // public boolean tfacset=true,occset=true;
- public boolean isSelected = false;
-
- public Atom(String str)
- {
- atomIndex = Integer.parseInt(str.substring(6, 11).trim());
-
- name = str.substring(12, 15).trim();
-
- resName = str.substring(17, 20);
- // JAL-1828 treat MSE Selenomethionine as MET (etc)
- resName = ResidueProperties.getCanonicalAminoAcid(resName);
-
- chain = str.substring(21, 22);
-
- resNumber = Integer.parseInt(str.substring(22, 26).trim());
- resNumIns = str.substring(22, 27).trim();
- insCode = str.substring(26, 27).charAt(0);
- this.x = (Float.valueOf(str.substring(30, 38).trim()).floatValue());
- this.y = (Float.valueOf(str.substring(38, 46).trim()).floatValue());
- this.z = (Float.valueOf(str.substring(47, 55).trim()).floatValue());
- // optional entries - see JAL-730
- String tm = str.substring(54, 60).trim();
- if (tm.length() > 0)
- {
- occupancy = (Float.valueOf(tm)).floatValue();
- }
- else
- {
- occupancy = 1f; // default occupancy
- // see note above: occset=false;
- }
- tm = str.substring(60, 66).trim();
- if (tm.length() > 0)
- {
- tfactor = (Float.valueOf(tm).floatValue());
- }
- else
- {
- tfactor = 1f;
- // see note above: tfacset=false;
- }
- }
-
- @Override
- public boolean equals(Object that)
- {
- if (this == that || that == null)
- {
- return true;
- }
- if (that instanceof Atom)
- {
- Atom other = (Atom) that;
- return other.resName.equals(this.resName)
- && other.resNumber == this.resNumber
- && other.resNumIns.equals(this.resNumIns)
- && other.chain.equals(this.chain);
- }
- return false;
- }
- public Atom(float x, float y, float z)
- {
- this.x = x;
- this.y = y;
- this.z = z;
- }
}