/* $RCSfile$
* $Author$
* $Date$
* $Revision$
*
* Copyright (C) 2006-2007 Egon Willighagen <egonw@users.sf.net>
*
* 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;
import javax.vecmath.Vector3d;
/**
* Class representing a molecular crystal.
* The crystal is described with molecules in fractional
* coordinates and three cell axes: a,b and c.
*
* <p>The crystal is designed to store only the asymetric atoms.
* Though this is not enforced, it is assumed by all methods.
*
* @cdk.module interfaces
* @cdk.githash
*
* @cdk.keyword crystal
*/
public interface ICrystal extends IAtomContainer {
/**
* Adds the atoms in the AtomContainer as cell content. Symmetry related
* atoms should not be added unless P1 space group is used.
*/
public void add(IAtomContainer container);
/**
* Adds the atom to the crystal. Symmetry related atoms should
* not be added unless P1 space group is used.
*/
public void addAtom(IAtom atom);
/**
* Sets the A unit cell axes in carthesian coordinates in a
* eucledian space.
*
* @param newAxis the new A axis
* @see #getA
*/
public void setA(Vector3d newAxis);
/**
* Gets the A unit cell axes in carthesian coordinates
* as a three element double array.
*
* @return a Vector3D representing the A axis
* @see #setA
*/
public Vector3d getA();
/**
* Sets the B unit cell axes in carthesian coordinates.
*
* @param newAxis the new B axis
* @see #getB
*/
public void setB(Vector3d newAxis);
/**
* Gets the B unit cell axes in carthesian coordinates
* as a three element double array.
*
* @return a Vector3D representing the B axis
* @see #setB
*/
public Vector3d getB();
/**
* Sets the C unit cell axes in carthesian coordinates.
*
* @param newAxis the new C axis
* @see #getC
*/
public void setC(Vector3d newAxis);
/**
* Gets the C unit cell axes in carthesian coordinates
* as a three element double array.
*
* @return a Vector3D representing the C axis
* @see #setC
*/
public Vector3d getC();
/**
* Gets the space group of this crystal.
*
* @return the space group of this crystal structure
* @see #setSpaceGroup
*/
public String getSpaceGroup();
/**
* Sets the space group of this crystal.
*
* @param group the space group of this crystal structure
* @see #getSpaceGroup
*/
public void setSpaceGroup(String group);
/**
* Gets the number of asymmetric parts in the unit cell.
*
* @return the number of assymetric parts in the unit cell
* @see #setZ
*/
public Integer getZ();
/**
* Sets the number of assymmetric parts in the unit cell.
*
* @param value the number of assymetric parts in the unit cell
* @see #getZ
*/
public void setZ(Integer value);
}