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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, Switzerland
*
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
* 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
* 3. Neither the name of the the copyright holder nor the
* names of its contributors may be used to endorse or promote products
* derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
* ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*
*/
package com.actelion.research.chem;
import com.actelion.research.chem.reaction.Reaction;
import com.actelion.research.chem.reaction.ReactionArrow;
import java.awt.*;
import java.awt.geom.Rectangle2D;
public class ExtendedDepictor {
private StereoMolecule[] mMolecule;
private AbstractDepictor[] mDepictor;
private DrawingObjectList mDrawingObjectList;
private int mDisplayMode,mReactantOrCoreCount;
private boolean mUseGraphics2D,mDoLayoutMolecules,mIsMarkushStructure;
private DepictorTransformation mTransformation;
private Color mFragmentNoColor;
public ExtendedDepictor(StereoMolecule mol, DrawingObjectList drawingObjectList, boolean useGraphics2D) {
if (mol != null) {
mMolecule = new StereoMolecule[1];
mMolecule[0] = mol;
}
mIsMarkushStructure = false;
mDrawingObjectList = drawingObjectList;
mUseGraphics2D = useGraphics2D;
mReactantOrCoreCount = -1;
initialize();
}
public ExtendedDepictor(StereoMolecule[] mol, DrawingObjectList drawingObjectList, boolean useGraphics2D) {
mMolecule = mol;
mIsMarkushStructure = false;
mDrawingObjectList = drawingObjectList;
mUseGraphics2D = useGraphics2D;
mReactantOrCoreCount = -1;
initialize();
}
/**
* Use this constructor for markush structures. The first fragments in the list
* are the Markush core structures (typically only one), decorated with R1,R2,R3,...
* The remaining fragments need to contain one atom with atomicNo=0 each, that
* indicates the attachment point. They also may contain Rn atoms.
* Any of the fragments may contain query features.
* @param mol
* @param markushCoreCount
* @param drawingObjectList
* @param useGraphics2D
*/
public ExtendedDepictor(StereoMolecule[] mol, int markushCoreCount, DrawingObjectList drawingObjectList, boolean useGraphics2D) {
mMolecule = mol;
mIsMarkushStructure = true;
mDrawingObjectList = drawingObjectList;
mUseGraphics2D = useGraphics2D;
mReactantOrCoreCount = markushCoreCount;
initialize();
}
public ExtendedDepictor(Reaction reaction, DrawingObjectList drawingObjectList, boolean layoutReaction, boolean useGraphics2D) {
if (reaction != null) {
mMolecule = new StereoMolecule[reaction.getMolecules()];
for (int i=0; i= mReactantOrCoreCount) {
Rectangle2D.Float r = mDepictor[i].getBoundingRect();
if (r != null) {
g.drawRect((int)r.x-8, (int)r.y-8, (int)r.width+16, (int)r.height+16);
g.drawRect((int)r.x-7, (int)r.y-7, (int)r.width+14, (int)r.height+14);
}
} */
}
}
}
}
public void paintStructures(Object g) {
if (mDepictor != null) {
for (int i=0; i
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