Started implementing code for ensuring that volume selection works wi…

…th coordination numbers
plumed · Aug 26, 2024 · b978c66 · b978c66
1 parent c65a33d
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Showing 24 changed files with 354,872 additions and 24 deletions.
diff --git a/regtest/volumes/rt-coordination-insphere-nochain/Makefile b/regtest/volumes/rt-coordination-insphere-nochain/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/volumes/rt-coordination-insphere-nochain/colvar.reference b/regtest/volumes/rt-coordination-insphere-nochain/colvar.reference
@@ -0,0 +1,22 @@
+#! FIELDS time sphere_sum
+ 0.000000  85.1154
+ 1.000000  67.7521
+ 2.000000  61.4808
+ 3.000000  65.1354
+ 4.000000  71.3407
+ 5.000000  93.1059
+ 6.000000  70.7255
+ 7.000000  70.1769
+ 8.000000  74.2106
+ 9.000000  79.9003
+ 10.000000  71.6773
+ 11.000000  71.8805
+ 12.000000  72.1784
+ 13.000000  51.2954
+ 14.000000  64.4618
+ 15.000000  77.5642
+ 16.000000  59.4365
+ 17.000000  63.6025
+ 18.000000  53.0047
+ 19.000000  67.2229
+ 20.000000  74.0881
diff --git a/regtest/volumes/rt-coordination-insphere-nochain/config b/regtest/volumes/rt-coordination-insphere-nochain/config
@@ -0,0 +1,12 @@
+plumed_modules="symfunc volumes"
+type=driver
+arg="--timestep 0.002 --trajectory-stride 500 --dump-forces forces --mf_xtc some_frames.xtc --dump-forces-fmt %8.4f"
+extra_files="../../trajectories/some_frames.xtc"
+
+function plumed_regtest_before() {
+   export PLUMED_FORBID_CHAINS=yes
+}
+
+function plumed_regtest_after() {
+   export PLUMED_FORBID_CHAINS=no
+}