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Open Source Chemistry Library
/*
* Copyright 2017 Idorsia Pharmaceuticals Ltd., Hegenheimermattweg 91, CH-4123 Allschwil, Switzerland
*
* This file is part of DataWarrior.
*
* DataWarrior 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.
*
* DataWarrior 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 DataWarrior.
* If not, see http://www.gnu.org/licenses/.
*
* @author Thomas Sander
*/
package com.actelion.research.gui;
import java.util.ArrayList;
import java.util.Collection;
import com.actelion.research.chem.Canonizer;
import com.actelion.research.chem.IDCodeParser;
import com.actelion.research.chem.StereoMolecule;
public abstract class DefaultCompoundCollectionModel implements CompoundCollectionModel {
private ArrayList mCompoundList;
private ArrayList mListenerList;
private boolean mEnableEvents;
public DefaultCompoundCollectionModel() {
mCompoundList = new ArrayList();
mListenerList = new ArrayList<>();
mEnableEvents = true;
}
public void addCompound(T compound) {
int size = mCompoundList.size();
mCompoundList.add(compound);
informListeners(size, size);
}
public void addCompound(int index, T compound) {
int size = mCompoundList.size();
mCompoundList.add(index, compound);
informListeners(index, size);
}
public void addCompoundList(Collection list) {
if (list.size() != 0) {
for (T compound:list)
mCompoundList.add(compound);
informListeners(mCompoundList.size() - list.size(), list.size() - 1);
}
}
public void setCompound(int index, T compound) {
mCompoundList.set(index, compound);
informListeners(index, index);
}
public void setCompoundList(Collection list) {
int size = mCompoundList.size() - 1;
mCompoundList.clear();
for (T compound:list)
mCompoundList.add(compound);
informListeners(0, Math.max(size, list.size() - 1));
}
public void addCompoundCollectionListener(CompoundCollectionListener l) {
mListenerList.add(l);
}
public T getCompound(int index) {
return mCompoundList.get(index);
}
public void removeCompoundCollectionListener(CompoundCollectionListener l) {
mListenerList.remove(l);
}
public void clear() {
int size = mCompoundList.size() - 1;
mCompoundList.clear();
informListeners(0, size);
}
public void addMoleculeList(Collection list) {
mEnableEvents = false;
int oldSize = mCompoundList.size();
for (StereoMolecule mol:list)
addMolecule(mCompoundList.size(), mol);
mEnableEvents = true;
informListeners(oldSize, mCompoundList.size() - 1);
}
abstract public void addMolecule(int index, StereoMolecule mol);
abstract public void setMolecule(int index, StereoMolecule mol);
abstract public StereoMolecule getMolecule(int index);
public StereoMolecule getMoleculeForDisplay(int index) {
return getMolecule(index);
}
public int getSize() {
return mCompoundList.size();
}
public void remove(int index) {
mCompoundList.remove(index);
informListeners(index, mCompoundList.size());
}
private void informListeners(int fromIndex, int toIndex) {
if (mEnableEvents)
for (CompoundCollectionListener l:mListenerList)
l.collectionUpdated(fromIndex, toIndex);
}
/**
* This version of the DefaultCompoundCollectionModel collects molecules as StereoMolecules.
* It is the preferred model when the number of handled molecules
* is limited and when specific molecule features beyond idcode, atom coordinates, and molecule
* name must not get lost.
*/
public static class Molecule extends DefaultCompoundCollectionModel {
public StereoMolecule getMolecule(int index) {
return getCompound(index);
}
public void setMolecule(int index, StereoMolecule mol) {
setCompound(index, mol);
}
public void addMolecule(int index, StereoMolecule mol) {
addCompound(index, mol);
}
}
/**
* This version of the DefaultCompoundCollectionModel collects
* molecules as IDCodes. The molecule access functions result
* in appropriate conversion.
* It is the preferred model when the number of handled molecules
* is potentially high and when atom selection or atom colors need to be retained.
*/
public static class IDCode extends DefaultCompoundCollectionModel {
public StereoMolecule getMolecule(int index) {
return new IDCodeParser(true).getCompactMolecule(getCompound(index));
}
public void setMolecule(int index, StereoMolecule mol) {
Canonizer c = new Canonizer(mol);
setCompound(index, c.getIDCode()+" "+c.getEncodedCoordinates());
}
public void addMolecule(int index, StereoMolecule mol) {
Canonizer c = new Canonizer(mol);
addCompound(index, c.getIDCode()+" "+c.getEncodedCoordinates());
}
}
/**
* This version of the DefaultCompoundCollectionModel collects
* molecules as String[2] with idcodes & idcoords (index 0) and molecule name (index 1).
* The molecule access functions result in appropriate conversion.
* It is the preferred model when the number of handled molecules
* is potentially high and when the molecule name/ID needs to be retained.
*/
public static class IDCodeWithName extends DefaultCompoundCollectionModel {
public StereoMolecule getMolecule(int index) {
StereoMolecule mol = new IDCodeParser().getCompactMolecule(getCompound(index)[0]);
mol.setName(getCompound(index)[1]);
return mol;
}
public void setMolecule(int index, StereoMolecule mol) {
String[] idcodeWithName = new String[2];
Canonizer c = new Canonizer(mol);
idcodeWithName[0] = c.getIDCode().concat(" ").concat(c.getEncodedCoordinates());
idcodeWithName[1] = mol.getName();
setCompound(index, idcodeWithName);
}
public void addMolecule(int index, StereoMolecule mol) {
String[] idcodeWithName = new String[2];
Canonizer c = new Canonizer(mol);
idcodeWithName[0] = c.getIDCode().concat(" ").concat(c.getEncodedCoordinates());
idcodeWithName[1] = mol.getName();
addCompound(index, idcodeWithName);
}
}
/**
* This version of the DefaultCompoundCollectionModel collects
* IDCodes and StereoMolecules without conversion into their native type.
* It is the preferred model if the molecule source type is not predictable.
*/
public static class Native extends DefaultCompoundCollectionModel
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