fix: ensure the compatibility of the .kernels.dat file format with

PLUMED tools
HanatoK · Sep 5, 2024 · 51ba7c2 · 51ba7c2
1 parent 5691fc8
commit 51ba7c2
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Showing 5 changed files with 7 additions and 5 deletions.
diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad/AutoDiff/test.colvars.opes_metad1.kernels.dat
@@ -1,5 +1,5 @@
 #! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
-#! SET action opes_metad1_kernels
+#! SET action OPES_METAD_kernels
 #! SET biasfactor 16.7741
 #! SET epsilon 1.79174e-08
 #! SET kernel_cutoff 5.97285

diff --git a/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat b/namd/tests/library/035_opes_metad/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
@@ -1,5 +1,5 @@
 #! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
-#! SET action opes_metad1_kernels
+#! SET action OPES_METAD_kernels
 #! SET biasfactor 16.7741
 #! SET epsilon 1.79174e-08
 #! SET kernel_cutoff 5.97285

diff --git a/...tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.opes_metad1.kernels.dat b/...tests/library/035_opes_metad_change_barrier/AutoDiff/test.colvars.opes_metad1.kernels.dat
@@ -1,5 +1,5 @@
 #! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
-#! SET action opes_metad1_kernels
+#! SET action OPES_METAD_kernels
 #! SET biasfactor 16.7741
 #! SET epsilon 1.79174e-08
 #! SET kernel_cutoff 5.97285

diff --git a/...brary/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat b/...brary/035_opes_metad_change_barrier/AutoDiff/test.restart.colvars.opes_metad1.kernels.dat
@@ -1,5 +1,5 @@
 #! FIELDS time phi1 phi2 phi3 sigma_phi1 sigma_phi2 sigma_phi3 height logweight
-#! SET action opes_metad1_kernels
+#! SET action OPES_METAD_kernels
 #! SET biasfactor 8.38705
 #! SET epsilon 7.31923e-05
 #! SET kernel_cutoff 4.36404

diff --git a/src/colvarbias_opes.cpp b/src/colvarbias_opes.cpp
@@ -1676,7 +1676,9 @@ int colvarbias_opes::write_output_files() {
       os_kernels << "sigma_" + variables(i)->name + " ";
     }
     os_kernels << "height logweight\n";
-    os_kernels << "#! SET action " + name + "_kernels\n";
+    // Make sure the action name compatible with the script in https://github.com/invemichele/opes/blob/master/postprocessing/State_from_Kernels.py
+    if (m_explore) os_kernels << "#! SET action OPES_METAD_EXPLORE_kernels\n";
+    else os_kernels << "#! SET action OPES_METAD_kernels\n";
     os_kernels << "#! SET biasfactor " << m_biasfactor << "\n";
     os_kernels << "#! SET epsilon " << m_epsilon << "\n";
     os_kernels << "#! SET kernel_cutoff " << m_cutoff << "\n";