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Header and modifications to MMFF94BasedParameterSetReaderTest.java

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commit e39a6477370ef3281e2f736a83db56fc121bc51d 1 parent 3a33765
danielszisz authored egonw committed
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133 src/test/org/openscience/cdk/modeling/builder3d/MMFF94BasedParameterSetReaderTest.java
@@ -1,12 +1,29 @@
+/* Copyright (C) 2000-2007 Christoph Steinbeck
+ * 2001-2007,2009 Egon Willighagen
+ *
+ * Contact: cdk-devel@lists.sourceforge.net
+ *
+ * This program is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ * All we ask is that proper credit is given for our work, which includes
+ * - but is not limited to - adding the above copyright notice to the beginning
+ * of your source code files, and to any copyright notice that you may distribute
+ * with programs based on this work.
+ *
+ * This program 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 Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program; if not, write to the Free Software
+ * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
+ */
package org.openscience.cdk.modeling.builder3d;
-
import static org.junit.Assert.*;
-
-import java.io.BufferedReader;
-import java.io.IOException;
-import java.io.InputStream;
-import java.io.InputStreamReader;
import java.util.ArrayList;
import java.util.Map;
import java.util.Hashtable;
@@ -16,99 +33,19 @@
import org.junit.Test;
import org.openscience.cdk.interfaces.IAtomType;
-
-
-
/**
* This class is for testing the MMFF94 based parameter
* reading in CDK.
*
* @author danielszisz
- * @see org.openscience.cdk.modeling.builder3d.MMFF94BasedParameterSetReader
+ * @version 04/16/2012
+ * @cdk.module test-builder3d
*/
public class MMFF94BasedParameterSetReaderTest {
- private String line, atomline, bondline, angleline, strbndline, torsionline,
- opbendline, dataline;
- private boolean firstatomline = true;
- private boolean firstbondline = true;
- private boolean firstangleline = true;
- private boolean firststrbndline = true;
- private boolean firsttorsionline = true;
- private boolean firstopbendline = true;
- private boolean firstdataline = true;
-
- @Deprecated
- public void initializeMMFF94ParameterFileLines() {
- String fname = "org/openscience/cdk/modeling/forcefield/data/mmff94.prm";
- ClassLoader loader = MMFF94BasedParameterSetReader.class.getClassLoader();
- InputStream inps = loader.getResourceAsStream(fname);
- BufferedReader r = new BufferedReader(new InputStreamReader(inps), 1024);
- try {
- while(true) {
- line = r.readLine();
- if(line == null) {
- break;
- }
- else if(line.startsWith("atom")) {
- if(firstatomline) {
- atomline = line;
- firstatomline = false;
- }
- else continue;
- }
- else if(line.startsWith("bond")) {
- if(firstbondline) {
- bondline = line;
- firstbondline = false;
- }
- else continue;
- }
- else if(line.startsWith("angle")) {
- if(firstangleline) {
- angleline = line;
- firstangleline = false;
- }
- else continue;
- }
- else if(line.startsWith("strbnd")) {
- if(firststrbndline) {
- strbndline = line;
- firststrbndline = false;
- }
- }
- else if(line.startsWith("torsion")) {
- if(firsttorsionline) {
- torsionline = line;
- firsttorsionline = false;
- }
- }
- else if(line.startsWith("opbend")) {
- if(firstopbendline) {
- opbendline = line;
- firstopbendline = false;
- }
- }
- else if(line.startsWith("data")) {
- if(firstdataline) {
- dataline = line;
- firstdataline = false;
- }
- }
- }
-} catch (IOException ioe) {
- ioe.printStackTrace();
- }
- }
-
- @Test
- public void testreadParameterSets() {
- MMFF94BasedParameterSetReader mmff94bpsr = new MMFF94BasedParameterSetReader();
- try {
- mmff94bpsr.readParameterSets();
- } catch(Exception e) {
- e.printStackTrace();
- }
+ @Test public void testreadParameterSets() throws Exception {
+ MMFF94BasedParameterSetReader mmff94bpsr = new MMFF94BasedParameterSetReader();
+ mmff94bpsr.readParameterSets();
Map<String, Object> parameterSet = new Hashtable<String, Object>();
parameterSet = mmff94bpsr.getParamterSet();
@@ -126,8 +63,7 @@ public void testreadParameterSets() {
//atom
//TODO testing
-
-
+
//bond
// String scode = "0";
String sid1 = "C";
@@ -211,15 +147,6 @@ public void testreadParameterSets() {
else if(e.getKey().equals(anglekey)) assertEquals(angledata, e.getValue());
else if(e.getKey().equals(torsionkey)) assertEquals(torsiondata, e.getValue());
else if(e.getKey().equals(opbendkey)) assertEquals(opbenddata, e.getValue());
- }
-
-
-
-
-
+ }
}
-
-
-
-
}
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