tests for "cleanup_moltemplate.sh" are more strenuous now

jewettaij · Feb 5, 2023 · fa6dcb3 · fa6dcb3
1 parent 91d0698
commit fa6dcb3
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diff --git a/tests/test_compass.sh b/tests/test_compass.sh
@@ -11,6 +11,8 @@ test_compass() {
       cleanup_moltemplate.sh
       NUM_DIHEDRALS=`grep dihedrals system.data | awk '{print $1}'`
       assertTrue "cleanup_moltemplate.sh failed: system.data missing dihedrals" "[ $NUM_DIHEDRALS -gt 0 ]"
+      NUM_DIHEDRAL_TYPES=`grep "dihedral types" system.data | awk '{print $1}'`
+      assertTrue "cleanup_moltemplate.sh failed: wrong number of dihedral types after cleanup" "[ $NUM_DIHEDRAL_TYPES -eq 3 ]"
       assertTrue "cleanup_moltemplate.sh failed: system.in.charges file not created" "[ -s system.in.charges ]"
     cd ../
     rm -rf alkane_chain_single/

diff --git a/tests/test_oplsaa.sh b/tests/test_oplsaa.sh
@@ -11,6 +11,8 @@ test_oplsaa() {
       cleanup_moltemplate.sh
       NUM_IMPROPERS=`grep impropers system.data | awk '{print $1}'`
       assertTrue "cleanup_moltemplate.sh failed: system.data missing impropers" "[ $NUM_IMPROPERS -gt 0 ]"
+      NUM_IMPROPER_TYPES=`grep "improper types" system.data | awk '{print $1}'`
+      assertTrue "cleanup_moltemplate.sh failed: wrong number of improper types after cleanup" "[ $NUM_IMPROPER_TYPES -eq 2 ]"
       assertTrue "cleanup_moltemplate.sh failed: system.in.charges file not created" "[ -s system.in.charges ]"
     cd ../
     rm -rf ethylene+benzene/