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another clang-format run

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This commit is contained in:
Greg Landrum
2017-10-12 06:42:15 +02:00
parent f94e277856
commit 1efa8e696e
72 changed files with 1439 additions and 1386 deletions
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35
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemTests.java
View File

@@ -53,23 +53,26 @@ public class ChemTests extends GraphMolTest {
}
}
@Test
public void testBondRings() {
ROMol m = RWMol.MolFromSmiles("OC1C(O)C2C1C(O)C2O");
//Test with an acyclic bond
Bond bd=m.getBondWithIdx(0);
assertFalse("bond 0 improperly in 4-membered ring", bd.IsInRingSize(4));
assertFalse("bond 0 improperly in 5-membered ring", bd.IsInRingSize(5));
assertFalse("bond 0 improperly in ring",bd.IsInRing());
//Now witha bond in a 4-mr
bd=m.getBondWithIdx(1);
assertTrue("bond 1 not in ring of size 4", bd.IsInRingSize(4));
assertFalse("bond 1 improperly in 5-membered ring", bd.IsInRingSize(5));
assertTrue("bond 1 not in ring",bd.IsInRing());
}
@Test
public void testBondRings() {
ROMol m = RWMol.MolFromSmiles("OC1C(O)C2C1C(O)C2O");
// Test with an acyclic bond
Bond bd = m.getBondWithIdx(0);
assertFalse("bond 0 improperly in 4-membered ring",
bd.IsInRingSize(4));
assertFalse("bond 0 improperly in 5-membered ring",
bd.IsInRingSize(5));
assertFalse("bond 0 improperly in ring", bd.IsInRing());
public static void main(String args[]) {
// Now witha bond in a 4-mr
bd = m.getBondWithIdx(1);
assertTrue("bond 1 not in ring of size 4", bd.IsInRingSize(4));
assertFalse("bond 1 improperly in 5-membered ring",
bd.IsInRingSize(5));
assertTrue("bond 1 not in ring", bd.IsInRing());
}
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.ChemTests");
}

150
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/Chemv2Tests.java
View File

@@ -16,7 +16,8 @@
* with the distribution.
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
* nor the names of its contributors may be used to endorse or promote
* products derived from this software without specific prior written permission.
* 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
@@ -38,7 +39,7 @@ import org.junit.Test;
public class Chemv2Tests extends GraphMolTest {
/* Pickling tests skipped for the time being */
/* Pickling tests skipped for the time being */
@Test
public void testBasicStuff() {
ROMol m = RWMol.MolFromSmiles("COC(=O)O");
@@ -99,7 +100,7 @@ public class Chemv2Tests extends GraphMolTest {
assertEquals("3",v);
}
@Test(expected=KeyErrorException.class)
@Test(expected=KeyErrorException.class)
public void testDataGetSetFailure() {
ROMol m = RWMol.MolFromSmiles("CCOC");
m.getProp("monkey");
@@ -143,83 +144,82 @@ public class Chemv2Tests extends GraphMolTest {
@Test
public void testMolDraw2DSVG() {
ROMol m = RWMol.MolFromSmiles("[C@H]1(C)CO1");
m.compute2DCoords();
Conformer c = m.getConformer();
m.WedgeMolBonds(c);
MolDraw2DSVG drawer = new MolDraw2DSVG(300,300);
drawer.drawMolecule(m);
drawer.finishDrawing();
String svg=drawer.getDrawingText();
assertTrue(svg.indexOf("<svg:svg")>-1);
assertTrue(svg.indexOf("</svg:svg>")>-1);
}
@Test
public void testMolDraw2DSVGSingleAtomMol() {
ROMol m = RWMol.MolFromSmiles("C");
m.compute2DCoords();
Conformer c = m.getConformer();
m.WedgeMolBonds(c);
MolDraw2DSVG drawer = new MolDraw2DSVG(300,300);
drawer.drawMolecule(m);
drawer.finishDrawing();
String svg=drawer.getDrawingText();
assertTrue(svg.indexOf("<svg:svg")>-1);
assertTrue(svg.indexOf("</svg:svg>")>-1);
}
@Test
public void testPrepareMolForDrawing() {
RWMol m = RWMol.MolFromSmiles("c1ccccc1");
RDKFuncs.prepareMolForDrawing(m);
assertEquals(m.getNumConformers(),1);
assertTrue(m.getBondBetweenAtoms(0,1).getBondType()!=Bond.BondType.AROMATIC);
assertTrue(m.getBondBetweenAtoms(0,1).getIsAromatic());
ROMol m = RWMol.MolFromSmiles("[C@H]1(C)CO1");
m.compute2DCoords();
Conformer c = m.getConformer();
m.WedgeMolBonds(c);
MolDraw2DSVG drawer = new MolDraw2DSVG(300, 300);
drawer.drawMolecule(m);
drawer.finishDrawing();
String svg = drawer.getDrawingText();
assertTrue(svg.indexOf("<svg:svg") > -1);
assertTrue(svg.indexOf("</svg:svg>") > -1);
}
@Test
public void testMolDraw2DSVGSingleAtomMol() {
ROMol m = RWMol.MolFromSmiles("C");
m.compute2DCoords();
Conformer c = m.getConformer();
m.WedgeMolBonds(c);
MolDraw2DSVG drawer = new MolDraw2DSVG(300, 300);
drawer.drawMolecule(m);
drawer.finishDrawing();
String svg = drawer.getDrawingText();
assertTrue(svg.indexOf("<svg:svg") > -1);
assertTrue(svg.indexOf("</svg:svg>") > -1);
}
@Test
public void testPrepareMolForDrawing() {
RWMol m = RWMol.MolFromSmiles("c1ccccc1");
RDKFuncs.prepareMolForDrawing(m);
assertEquals(m.getNumConformers(), 1);
assertTrue(m.getBondBetweenAtoms(0, 1).getBondType() !=
Bond.BondType.AROMATIC);
assertTrue(m.getBondBetweenAtoms(0, 1).getIsAromatic());
MolDraw2DSVG drawer = new MolDraw2DSVG(300,300);
drawer.drawMolecule(m);
drawer.finishDrawing();
String svg=drawer.getDrawingText();
assertTrue(svg.indexOf("<svg:svg")>-1);
assertTrue(svg.indexOf("</svg:svg>")>-1);
}
@Test
public void testMolDraw2DHighlight() {
RWMol m = RWMol.MolFromSmiles("CCCCCOC");
RDKFuncs.prepareMolForDrawing(m);
Int_Vect hats = new Int_Vect();
hats.add(0);
hats.add(1);
hats.add(2);
MolDraw2DSVG drawer = new MolDraw2DSVG(300, 300);
drawer.drawMolecule(m);
drawer.finishDrawing();
String svg = drawer.getDrawingText();
assertTrue(svg.indexOf("<svg:svg") > -1);
assertTrue(svg.indexOf("</svg:svg>") > -1);
}
@Test
public void testMolDraw2DHighlight() {
RWMol m = RWMol.MolFromSmiles("CCCCCOC");
RDKFuncs.prepareMolForDrawing(m);
Int_Vect hats = new Int_Vect();
hats.add(0);
hats.add(1);
hats.add(2);
Int_Vect hbs = new Int_Vect();
hbs.add(0);
hbs.add(1);
hbs.add(2);
Int_Vect hbs = new Int_Vect();
hbs.add(0);
hbs.add(1);
hbs.add(2);
ColourPalette atCs = new ColourPalette();
atCs.set(0,new DrawColour(1,1,0));
atCs.set(1,new DrawColour(1,0,1));
atCs.set(2,new DrawColour(0,1,1));
ColourPalette bCs = new ColourPalette();
ColourPalette atCs = new ColourPalette();
atCs.set(0, new DrawColour(1, 1, 0));
atCs.set(1, new DrawColour(1, 0, 1));
atCs.set(2, new DrawColour(0, 1, 1));
ColourPalette bCs = new ColourPalette();
MolDraw2DSVG drawer = new MolDraw2DSVG(300, 300);
drawer.drawMolecule(m, "THE_LEGEND", hats, hbs, atCs, bCs);
drawer.finishDrawing();
String svg = drawer.getDrawingText();
// System.out.print(svg);
assertTrue(svg.indexOf("<svg:svg") > -1);
assertTrue(svg.indexOf("</svg:svg>") > -1);
assertTrue(svg.indexOf("THE_LEGEND") > -1);
assertTrue(svg.indexOf("fill:#FFFF00;") > -1);
assertTrue(svg.indexOf("fill:#FF00FF;") > -1);
assertTrue(svg.indexOf("fill:#00FFFF;") > -1);
// default line color:
assertTrue(svg.indexOf("stroke:#FF7F7F;") > -1);
}
MolDraw2DSVG drawer = new MolDraw2DSVG(300,300);
drawer.drawMolecule(m,"THE_LEGEND",hats,hbs,atCs,bCs);
drawer.finishDrawing();
String svg=drawer.getDrawingText();
//System.out.print(svg);
assertTrue(svg.indexOf("<svg:svg")>-1);
assertTrue(svg.indexOf("</svg:svg>")>-1);
assertTrue(svg.indexOf("THE_LEGEND")>-1);
assertTrue(svg.indexOf("fill:#FFFF00;")>-1);
assertTrue(svg.indexOf("fill:#FF00FF;")>-1);
assertTrue(svg.indexOf("fill:#00FFFF;")>-1);
// default line color:
assertTrue(svg.indexOf("stroke:#FF7F7F;")>-1);
}
public static void main(String args[]) {
public static void main(String args[]) {
org.junit.runner.JUnitCore.main("org.RDKit.Chemv2Tests");
}