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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
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*
*/
package com.actelion.research.gui.editor;
import com.actelion.research.chem.ExtendedMolecule;
import com.actelion.research.chem.Molecule;
import com.actelion.research.gui.generic.*;
import com.actelion.research.gui.hidpi.HiDPIHelper;
public class BondQueryFeatureDialogBuilder implements GenericEventListener {
private GenericDialog mDialog;
private ExtendedMolecule mMol;
private int mBond,mFirstSpanItem;
private GenericCheckBox mCBSingle,mCBDouble,mCBTriple,mCBQuadruple,mCBQuintuple,mCBDelocalized,
mCBMetalLigand,mCBIsBridge,mCBMatchFormalOrder,mCBMatchStereo;
private GenericComboBox mComboBoxRing,mComboBoxRingSize,mComboBoxMinAtoms,mComboBoxMaxAtoms;
private boolean mOKSelected;
public BondQueryFeatureDialogBuilder(GenericUIHelper dialogHelper, ExtendedMolecule mol, int bond) {
mDialog = dialogHelper.createDialog((mol.isSelectedAtom(mol.getBondAtom(0, bond))
&& mol.isSelectedAtom(mol.getBondAtom(1, bond))) ?
"Bond Query Features (Multiple)" : "Bond Query Features", this);
build(mol, bond);
}
/**
* @return true if OK was pressed and potential change was applied to molecule
*/
public boolean showDialog() {
mOKSelected = false;
mDialog.showDialog();
return mOKSelected;
}
private void build(ExtendedMolecule mol, int bond) {
mMol = mol;
mBond = bond;
int gap = HiDPIHelper.scale(8);
int[] hLayout = {gap, GenericDialog.FILL, GenericDialog.PREFERRED, GenericDialog.PREFERRED, gap};
int[] vLayout = {gap, GenericDialog.PREFERRED, gap, GenericDialog.PREFERRED, GenericDialog.PREFERRED,
GenericDialog.PREFERRED, GenericDialog.PREFERRED,
GenericDialog.PREFERRED, GenericDialog.PREFERRED, GenericDialog.PREFERRED, gap,
GenericDialog.PREFERRED, gap, GenericDialog.PREFERRED, gap, GenericDialog.PREFERRED, gap,
GenericDialog.PREFERRED, 2*gap,
GenericDialog.PREFERRED, gap/2, GenericDialog.PREFERRED, gap/2, GenericDialog.PREFERRED, 2*gap};
mDialog.setLayout(hLayout, vLayout);
mDialog.add(mDialog.createLabel("Desired Bond type(s):"), 1, 1, 3, 1);
mCBSingle = mDialog.createCheckBox("Single");
mDialog.add(mCBSingle,1,3,3,3);
mCBDouble = mDialog.createCheckBox("Double");
mDialog.add(mCBDouble,1,4,3,4);
mCBTriple = mDialog.createCheckBox("Triple");
mDialog.add(mCBTriple,1,5,3,5);
mCBQuadruple = mDialog.createCheckBox("Quadruple");
mDialog.add(mCBQuadruple,1,6,3,6);
mCBQuintuple = mDialog.createCheckBox("Quintuple");
mDialog.add(mCBQuintuple,1,7,3,7);
mCBDelocalized = mDialog.createCheckBox("Delocalized");
mDialog.add(mCBDelocalized,1,8,3,8);
mCBMetalLigand = mDialog.createCheckBox("Coordinate (0-order)");
mDialog.add(mCBMetalLigand,1,9,3,9);
mComboBoxRing = mDialog.createComboBox();
mComboBoxRing.addItem("any ring state");
mComboBoxRing.addItem("is not in a ring");
mComboBoxRing.addItem("is any ring bond");
mComboBoxRing.addItem("is non-aromatic ring bond");
mComboBoxRing.addItem("is aromatic bond");
mComboBoxRing.addEventConsumer(this);
mDialog.add(mComboBoxRing,1,11,3,11);
mComboBoxRingSize = mDialog.createComboBox();
mComboBoxRingSize.addItem("any ring size");
mComboBoxRingSize.addItem("is in 3-membered ring");
mComboBoxRingSize.addItem("is in 4-membered ring");
mComboBoxRingSize.addItem("is in 5-membered ring");
mComboBoxRingSize.addItem("is in 6-membered ring");
mComboBoxRingSize.addItem("is in 7-membered ring");
mDialog.add(mComboBoxRingSize, 1,13,3,13);
mCBMatchFormalOrder = mDialog.createCheckBox("Match formal bond order");
mCBMatchFormalOrder.setSelected((mol.getBondQueryFeatures(bond) & Molecule.cBondQFMatchFormalOrder) != 0);
mCBMatchFormalOrder.addEventConsumer(this);
mDialog.add(mCBMatchFormalOrder, 1,15,3,15);
mCBMatchStereo = mDialog.createCheckBox("Match Stereo Configuration");
mCBMatchStereo.setSelected((mol.getBondQueryFeatures(bond) & Molecule.cBondQFMatchStereo) != 0);
mCBMatchStereo.addEventConsumer(this);
mDialog.add(mCBMatchStereo, 1,17,3,17);
mCBIsBridge = mDialog.createCheckBox("Is atom bridge between");
mCBIsBridge.addEventConsumer(this);
mDialog.add(mCBIsBridge,1,19,3,19);
mComboBoxMinAtoms = mDialog.createComboBox();
int itemCount = (1 << Molecule.cBondQFBridgeMinBits);
for (int i=0; i> Molecule.cBondQFRingSizeShift;
mComboBoxRingSize.setSelectedIndex((ringSize == 0) ? 0 : ringSize-2);
if ((queryFeatures & Molecule.cBondQFBridge) != 0) {
mCBIsBridge.setSelected(true);
int minAtoms = (queryFeatures & Molecule.cBondQFBridgeMin) >> Molecule.cBondQFBridgeMinShift;
int atomSpan = (queryFeatures & Molecule.cBondQFBridgeSpan) >> Molecule.cBondQFBridgeSpanShift;
mComboBoxMinAtoms.setSelectedIndex(minAtoms);
populateComboBoxMaxAtoms(minAtoms);
mComboBoxMaxAtoms.setSelectedIndex(atomSpan);
}
else
mComboBoxMaxAtoms.setSelectedIndex(0);
enableItems();
}
private int populateComboBoxMaxAtoms(int minAtoms) {
mComboBoxMaxAtoms.removeAllItems();
int itemCount = (1 << Molecule.cBondQFBridgeSpanBits);
for (int i=0; i