Dear devs,
I'm trying to debug the output of a test for a patch that I wrote:
230/233 Test #230: pybindtest_obconv_writers ........***Failed Error
regular expression found in output. Regex=[FAIL] 0.73
Running it with
% export CTEST_OUTPUT_ON_FAILURE=1
% cmake -P
"/Users/spoel/tmp/openbabel/build/test/pybindtest_obconv_writers.cmake"
>& output.txt
Yields in the output.txt the following from what I deduce that
coordinates are generated incorrectly. Is that correct? Is there a way
to analyze this in a more comprehensible manner?
Traceback (most recent call last):
File "/Users/spoel/tmp/openbabel/test/testobconv_writers.py", line
2761, in test_default
self.assertWriters(self.fmt, """\
File "/Users/spoel/tmp/openbabel/test/testobconv_writers.py", line
258, in assertWriters
test_write_string(self, mol, conv, expected_output, normalize)
File "/Users/spoel/tmp/openbabel/test/testobconv_writers.py", line
165, in test_write_string
test_case.assertMultiLineEqual(output.replace("\r\n", "\n"),
expected_output.replace("\r\n", "\n"))
AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1072
chars]]\n}' != '{\n [1926 chars]102012\
n ],\n "y": [[1070 chars]]\n}'
{
<snip>
"conformers": [
{
"x": [
1.5846,
1.5703,
2.4295,
3.3031,
3.3175,
0.0,
-1.0005,
2.313816216007316,
0.669250157347277,
2.4146659588503769,
4.189331679349326,
4.052466878708012,
- -1.4648575597102014
? ^
+ -1.4648575597102012
? ^
],
"y": [
- -0.0249,
- 0.9755,
- 1.4882,
? ^^^
+ 1.5846,
? ++ ^
- 1.0004,
? ^^^
+ 1.5703,
? ++ ^
- -0.0,
? ^^ ^
+ 2.4295,
? ^ ^^^^
+ 3.3031,
+ 3.3175,
0.0,
- 0.0051,
? ^ -
+ -1.0005,
? ^^ +
- -0.7551518129467202,
- 1.4786234252700852,
- 2.520093381713039,
- 1.5291886255562557,
- -0.7244637238690441,
- 0.8189433858796095
+ 2.313816216007316,
+ 0.669250157347277,
+ 2.4146659588503769,
+ 4.189331679349326,
+ 4.052466878708012,
+ -1.4648575597102012
],
--
David van der Spoel, Ph.D.,
Professor of Computational Molecular Biophysics
Uppsala University.
http://virtualchemistry.org
När du har kontakt med oss på Uppsala universitet med e-post så innebär det att
vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du
läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/
E-mailing Uppsala University means that we will process your personal data. For
more information on how this is performed, please read here:
http://www.uu.se/en/about-uu/data-protection-policy
_______________________________________________
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
