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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.share.gui;
//import java.awt.*;
import java.awt.geom.*;
import com.actelion.research.chem.*;
import com.actelion.research.chem.reaction.Reaction;
import com.actelion.research.share.gui.editor.geom.IDrawContext;
public abstract class AbstractReactionDepictor
{
private Reaction rxn_ = null;
public static final int ARROWWIDTH = 40;
public static final int ARROWHEIGHT = 20;
public static final int PLUSSIZE = 20;
private static final String PLUSSTRING = "+";
private String PLUSFONT = "Helvetica";
private int PLUSFONTSIZE = 12;
private static Rectangle2D dim_ = new Rectangle2D.Double(0, 0, 600, 400);
private DrawingObjectList drwobj_ = null;
private int displaymode = 0;
private java.awt.Color foreGround = null;
/*
public AbstractReactionDepictor()
{
}
*/
public AbstractReactionDepictor(Reaction r, DrawingObjectList drwobj)
{
rxn_ = r;
drwobj_ = drwobj;
}
public AbstractReactionDepictor(Reaction r)
{
this(r, null);
}
public void setReaction(Reaction r)
{
rxn_ = r;
}
public void setDisplayMode(int mode)
{
displaymode = mode;
}
public void setDrawingObjects(DrawingObjectList drwobj)
{
drwobj_ = drwobj;
}
// private boolean useExtendedDepictor = true;
public DepictorTransformation paint(IDrawContext g)
{
if (rxn_ != null)
drawReaction(g, rxn_, drwobj_);
return null;
}
/*
private ReactionArrow getReactionArrow()
{
java.awt.geom.Rectangle2D ar = ChemistryHelper.getArrowBoundingRect(rxn_);
if (ar != null) {
ReactionArrow arrow = new ReactionArrow();
arrow.setCoordinates(ar.getX(),ar.getY(),ar.getX()+ar.getWidth(),ar.getY()+ ar.getHeight());
return arrow;
}
return null;
}
private Dimension getSize()
{
return new Dimension(dim_.width,dim_.height);
}
*/
private void drawReaction(IDrawContext ctx, Reaction rxn, DrawingObjectList dobs)
{
java.awt.geom.Rectangle2D rxnBounds = ChemistryHelper.getBoundingRect(rxn, true);
int numProd = rxn.getProducts();
int numReact = rxn.getReactants();
int mols = rxn.getMolecules();
if (rxnBounds != null) {
double offsetx = -rxnBounds.getX();
double offsety = -rxnBounds.getY();
double scaler = rxnBounds.getHeight() / rxnBounds.getWidth();
Rectangle2D d = dim_;
double insetx = dim_.getMinX() + 4;
double insety = dim_.getMinX() + 4;
double insetwidth = dim_.getWidth() - 8;
double insetheight = dim_.getHeight() - 8;
double scalec = (double) d.getHeight() / (double) d.getWidth();
double scale = 1;
if (scalec > scaler) { // scale on x-dimension
scale = insetwidth / rxnBounds.getWidth();
double t = (insetheight / scale - rxnBounds.getHeight()) / 2;
offsety += t;
} else { // scale on y-dimension
scale = insetheight / rxnBounds.getHeight();
double t = (insetwidth / scale - rxnBounds.getWidth()) / 2;
offsetx += t;
}
System.out.println("Transforming reaction " + offsetx + " " + offsety + " " + scale);
ChemistryHelper.transformReaction(rxn, offsetx, offsety, scale);
java.awt.geom.Rectangle2D rn = ChemistryHelper.getBoundingRect(rxn, false);
System.out.println("Transformed reaction " + rn);
for (int i = 0; i < mols; i++) {
AbstractDepictor depict = createDepictor(rxn.getMolecule(i), displaymode);
// if (foreGround != null)
// depict.setOverruleColor(foreGround,background);
java.awt.geom.Rectangle2D o = ChemistryHelper.getBoundingRect(rxn.getMolecule(i));
if (o != null) {
DepictorTransformation tm = depict.validateView(ctx.getNative(),
new java.awt.geom.Rectangle2D.Float((float) o.getX() + (float) insetx, (float) o.getY() + (float) insety, (float) o.getWidth(), (float) o.getHeight()),
AbstractDepictor.cModeInflateToMaxAVBL);
depict.paint(ctx.getNative());
}
}
java.awt.geom.Rectangle2D ar = ChemistryHelper.getArrowBoundingRect(rxn);
if (ar != null) {
Arrow a = null;
if (ar.getWidth() == 0) {
a = new Arrow((int) insetx + (int) ar.getX() - ARROWWIDTH, (int) insety + (int) ar.getY(), ARROWWIDTH, ARROWHEIGHT);
} else if (ar.getWidth() < ARROWWIDTH) {
a = new Arrow((int) insetx + (int) ar.getX(), (int) insety + (int) ar.getY(), (int) ar.getWidth(), ARROWHEIGHT);
} else {
a = new Arrow((int) insetx + (int) ar.getX() + (int) (ar.getWidth() - ARROWWIDTH) / 2, (int) insety + (int) ar.getY(), ARROWWIDTH, ARROWHEIGHT);
}
a.paint(ctx);
}
// FontMetrics fm = g.getFontMetrics(PLUSFONT);
// java.awt.font.LineMetrics lm = fm.getLineMetrics(PLUSSTRING, g);
for (int i = 1; i < numReact; i++) {
java.awt.geom.Rectangle2D r1 = ChemistryHelper.getBoundingRect(rxn.getMolecule(i - 1));
java.awt.geom.Rectangle2D r2 = ChemistryHelper.getBoundingRect(rxn.getMolecule(i));
java.awt.geom.Rectangle2D rp = null;
if (r1.intersects(r2.getX(), r2.getY(), r2.getWidth(), r2.getHeight())) {
rp = r1.createIntersection(r2);
} else
rp = ChemistryHelper.getDiffRect(r1, r2);
int x = (int) rp.getCenterX();
int y = (int) rp.getCenterY();
ctx.setFont(PLUSFONT,PLUSFONTSIZE,true);
ctx.drawText(PLUSSTRING, (int) insetx + x, (int) insety + y,true,true);
}
for (int i = 1; i < numProd; i++) {
java.awt.geom.Rectangle2D r1 = ChemistryHelper.getBoundingRect(rxn.getMolecule(numReact + i - 1));
java.awt.geom.Rectangle2D r2 = ChemistryHelper.getBoundingRect(rxn.getMolecule(numReact + i));
java.awt.geom.Rectangle2D rp = null;
if (r1.intersects(r2.getX(), r2.getY(), r2.getWidth(), r2.getHeight())) {
rp = r1.createIntersection(r2);
} else
rp = ChemistryHelper.getDiffRect(r1, r2);
int x = (int) rp.getCenterX();
int y = (int) rp.getCenterY();
ctx.setFont(PLUSFONT,PLUSFONTSIZE,true);
ctx.drawText(PLUSSTRING, (int) insetx + x, (int) insety + y,true, true);
}
/*
if (dobs != null) {
int size = dobs.size();
for (int i = 0; i < size; i ++) {
AbstractDrawingObject o = (AbstractDrawingObject)dobs.get(i);
java.awt.geom.Rectangle2D r1 = o.getBoundingRect();
System.out.println("Drawing Object " + o + "\nBounds: " + r1 + "\n Offsets (" + offsetx +","+offsety + ")");
DepictorTransformation tm = new DepictorTransformation();
// tm.move(offsetx*scale,offsety*scale);
// tm.setScaling(scale);
o.draw(g,tm);
}
}
*/
}
}
public abstract AbstractDepictor createDepictor(StereoMolecule molecule, int displaymode);
public boolean updateCoords(IDrawContext g, double x1, double y1, double width, double height, int mode)
{
ExtendedDepictor dep = new ExtendedDepictor(rxn_, null,false, false);
dep.updateCoords(g.getNative(), new java.awt.geom.Rectangle2D.Float((float)x1, (float)y1, (float)width, (float)height), AbstractDepictor.cModeInflateToMaxAVBL);
dim_ = new Rectangle2D.Double((int) x1, (int) y1, (int) width, (int) height);
return true;
}
private DrawingObjectList getPlusOjects(Reaction rxn)
{
DrawingObjectList res = new DrawingObjectList();
if (rxn != null) {
int mols = rxn.getMolecules();
int rn = rxn.getReactants();
int pn = rxn.getProducts();
for (int i = 1; i < mols; i++) {
if (i != rn) {
ExtendedMolecule m = rxn.getMolecule(i - 1);
java.awt.geom.Rectangle2D rc1 = ChemistryHelper.getBoundingRect(m);
m = rxn.getMolecule(i);
java.awt.geom.Rectangle2D rc2 = ChemistryHelper.getBoundingRect(m);
java.awt.geom.Rectangle2D.Double d = ChemistryHelper.getDiffRect(rc1, rc2);
if (d != null) {
TextDrawingObject o = new TextDrawingObject();
o.setCoordinates((float)d.getCenterX(), (float)d.getCenterY());
o.setValues("+", 10, TextDrawingObject.DEFAULT_STYLE);
res.add(o);
}
}
}
}
return res;
}
public void setColor(java.awt.Color c)
{
foreGround = c;
}
}
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