add tests for new fda option ignore_missing_potentials

HITS-MBM · Sep 11, 2019 · 83a007e · 83a007e
1 parent 5a5ab96
commit 83a007e
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Showing 10 changed files with 2,525 additions and 1 deletion.
diff --git a/src/programs/mdrun/fda_tests/FDATest.cpp b/src/programs/mdrun/fda_tests/FDATest.cpp
@@ -166,7 +166,9 @@ INSTANTIATE_TEST_CASE_P(AllFDATests, FDATest, ::testing::Values(
     TestDataStructure("vwf_a2_domain_nframes1_pairwise_forces_scalar", "pfa", "pfr", "traj.xtc"),
     TestDataStructure("vwf_a2_domain_nframes1_punctual_stress", "psa", "psr", "traj.xtc"),
     TestDataStructure("vwf_a2_domain_nframes10_pairwise_forces_scalar", "pfa", "pfr", "traj.xtc"),
-    TestDataStructure("vwf_a2_domain_nframes10_punctual_stress", "psa", "psr", "traj.xtc")
+    TestDataStructure("vwf_a2_domain_nframes10_punctual_stress", "psa", "psr", "traj.xtc"),
+    TestDataStructure("cmap_ignore_missing_potentials", "", "psr", "traj.xtc"),
+    TestDataStructure("cmap", "", "psr", "traj.xtc", false, true)
 ));
 
 } // namespace

diff --git a/src/programs/mdrun/fda_tests/data/cmap/fda.pfi b/src/programs/mdrun/fda_tests/data/cmap/fda.pfi
@@ -0,0 +1,9 @@
+onepair = summed
+group1 = Protein
+group2 = Protein
+type = all
+atombased = no
+residuebased = punctual_stress
+residuesrenumber = yes
+time_averages_period = 1
+no_end_zeros yes
diff --git a/src/programs/mdrun/fda_tests/data/cmap/index.ndx b/src/programs/mdrun/fda_tests/data/cmap/index.ndx
diff --git a/src/programs/mdrun/fda_tests/data/cmap/topol.tpr b/src/programs/mdrun/fda_tests/data/cmap/topol.tpr
diff --git a/src/programs/mdrun/fda_tests/data/cmap/traj.xtc b/src/programs/mdrun/fda_tests/data/cmap/traj.xtc
diff --git a/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/fda.pfi b/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/fda.pfi
@@ -0,0 +1,10 @@
+onepair = summed
+group1 = Protein
+group2 = Protein
+type = all
+atombased = no
+residuebased = punctual_stress
+residuesrenumber = yes
+time_averages_period = 1
+no_end_zeros yes
+ignore_missing_potentials = yes
diff --git a/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/fda.psr.ref b/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/fda.psr.ref
diff --git a/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/index.ndx b/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/index.ndx
diff --git a/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/topol.tpr b/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/topol.tpr
diff --git a/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/traj.xtc b/src/programs/mdrun/fda_tests/data/cmap_ignore_missing_potentials/traj.xtc