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77 lines
3.1 KiB
Java
77 lines
3.1 KiB
Java
/*
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* $Id: ForceFieldsTests.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 java.io.File;
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import org.junit.Test;
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public class PDBTests extends GraphMolTest {
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File testDataDir = new File(getRdBase(),
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"Code/GraphMol/FileParsers/test_data");
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@Test
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public void testPDBReadBasic () {
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File molFile = new File(testDataDir, "1CRN.pdb");
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ROMol m = RWMol.MolFromPDBFile(molFile.getPath());
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assertEquals(327, m.getNumAtoms());
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assertEquals(337, m.getNumBonds());
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AtomMonomerInfo mi=new AtomMonomerInfo(m.getAtomWithIdx(0).getMonomerInfo());
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assert(mi instanceof AtomPDBResidueInfo);
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// FIX: need to actually test this
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}
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@Test
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public void testPDBWriteBasic () {
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File molFile = new File(testDataDir, "1CRN.pdb");
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ROMol m = RWMol.MolFromPDBFile(molFile.getPath());
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String mb = new String(m.MolToPDBBlock());
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ROMol m2 = RWMol.MolFromPDBBlock(mb);
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assertEquals(327, m2.getNumAtoms());
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assertEquals(337, m2.getNumBonds());
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AtomMonomerInfo mi=new AtomMonomerInfo(m2.getAtomWithIdx(0).getMonomerInfo());
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assert(mi instanceof AtomPDBResidueInfo);
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// FIX: need to actually test this
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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.PDBTests");
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}
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}
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