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Fix Java Trajectory Test

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This commit is contained in:
Matt Swain
2016-11-15 14:51:05 +00:00
parent 47ca46b873
commit abbac22a8c
1 changed files with 15 additions and 6 deletions
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21
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/TrajectoryTests.java
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@@ -1,6 +1,6 @@
/*
* Copyright (C) 2016 Sereina Riniker, Paolo Tosco
*
*
* @@ All Rights Reserved @@
* This file is part of the RDKit.
* The contents are covered by the terms of the BSD license
@@ -539,17 +539,26 @@ public class TrajectoryTests extends GraphMolTest {
Trajectory traj = new Trajectory(3, mol.getNumAtoms(), sv);
mol.removeConformer(0);
traj.addConformersToMol(mol);
traj.clear();
long n1 = mol.getNumConformers();
traj.addConformersToMol(mol);
long n2 = mol.getNumConformers();
assertEquals(n2, n1);
for (int nConf = 0; nConf < mol.getNumConformers(); ++nConf) {
String ss = String.format("%.4f", traj.getSnapshot(nConf).getEnergy());
mol.setProp("ENERGY", ss, false);
w.write(mol, nConf);
}
w.close();
traj.clear();
long n1 = mol.getNumConformers();
traj.addConformersToMol(mol);
long n2 = mol.getNumConformers();
assertEquals(n2, n1);
// getSnapshot should raise exception after Clear()
boolean e = false;
try {
traj.getSnapshot(0);
}
catch (GenericRDKitException ex) {
e = true;
}
assertEquals(true, e);
}
@Test