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89 lines
3.1 KiB
Java
89 lines
3.1 KiB
Java
/*
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* $Id: ChemBondTests.java 131 2011-01-20 22:01:29Z ebakke $
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*
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* Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
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* All rights reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are
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* met:
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*
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* * Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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* * Redistributions in binary form must reproduce the above
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* copyright notice, this list of conditions and the following
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* disclaimer in the documentation and/or other materials provided
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* with the distribution.
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* * Neither the name of Novartis Institutes for BioMedical Research Inc.
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* nor the names of its contributors may be used to endorse or promote
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* products derived from this software without specific prior written permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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*/
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package org.RDKit;
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import static org.junit.Assert.*;
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import org.junit.*;
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public class ChemBondTests extends GraphMolTest {
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private ROMol m;
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@Before public void setUp() {
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String smiles="CCCC1=CC=C1";
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m = RWMol.MolFromSmiles(smiles);
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}
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// testing GetBond
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@Test
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public void test1Get() {
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assertNotNull( m.getBondBetweenAtoms(0, 1) );
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}
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// Testing setting bond props
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@Test
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public void test2Setters() {
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Bond b = m.getBondBetweenAtoms(0,1);
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assertEquals(Bond.BondType.SINGLE, b.getBondType());
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b.setBondDir(Bond.BondDir.BEGINWEDGE);
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assertEquals(Bond.BondDir.BEGINWEDGE,m.getBondBetweenAtoms(0,1).getBondDir());
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}
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// Testing bond props
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@Test
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public void test3Props() {
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Bond b = m.getBondBetweenAtoms(0,1);
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assertEquals(Bond.BondType.SINGLE,b.getBondType());
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assertEquals(m.getAtomWithIdx(0).getIdx(),b.getBeginAtom().getIdx());
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assertEquals(0,b.getBeginAtomIdx());
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assertEquals(m.getAtomWithIdx(1).getIdx(),b.getEndAtom().getIdx());
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assertEquals(1,b.getEndAtomIdx());
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}
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// Testing more bond props
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@Test
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public void test4Props2() {
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Bond b = m.getBondBetweenAtoms(3,4);
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assertEquals(Bond.BondType.DOUBLE,b.getBondType());
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Bond b2 = m.getBondBetweenAtoms(1,2);
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assertEquals(Bond.BondType.SINGLE,b2.getBondType());
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assertTrue (b.getIsConjugated());
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assertFalse (b2.getIsConjugated());
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}
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public static void main(String args[]) {
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org.junit.runner.JUnitCore.main("org.RDKit.ChemBondTests");
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}
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}
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