Changeset d9e1d1 for tests/regression/Analysis

Timestamp:

Apr 23, 2021, 8:34:11 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

ef0f8f

Parents:

addb51

git-author:

Frederik Heber <frederik.heber@…> (10/03/20 21:20:26)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:34:11)

Message:

Extending PairCorrelation to correlate element and set of atoms.

• one may also correlate an element with a selected set of atoms.
• TEST: Added regression test case.

File:

• tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) (1 diff)

tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at

@@ -35 +35 @@
 AT_CLEANUP
 
+
+AT_SETUP([Analysis - pair correlation against element])
+AT_KEYWORDS([analysis correlation pair-correlation element])
+
+# here, we correlate all atoms against all of a single element
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/pre/test.conf .], 0)
+AT_CHECK([../../molecuilder -i test.conf  -v 3 --set-boundary-conditions Wrap Wrap Wrap --pair-correlation --elements 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore])
+#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore])
+AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/tests/regression/Analysis/PairCorrelation/post/bin_output.csv], 0, [ignore], [ignore])
+sum=0;
+for num in `tail -n 41 bin_output.csv | awk -F" " {'print $4'}`; do
+        let sum=$sum+$num;
+done;
+# 31 oxygens on 62 hydrogens yields 1922 values
+AT_CHECK([test $sum -eq 1922], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
+