Fixed the implementation of PAMM so that it uses the new methods for …

…calculating distances from reference points
plumed · Nov 13, 2023 · 00d63f9 · 00d63f9
1 parent 1db046f
commit 00d63f9
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Showing 23 changed files with 8,686 additions and 18,938 deletions.
diff --git a/regtest/pamm/rt-pamm-aperiodic/clusters.dat b/regtest/pamm/rt-pamm-aperiodic/clusters.dat
@@ -1,5 +1,4 @@
-#! FIELDS height fcc sigma_fcc_fcc
-#! SET multivariate von-misses
+#! FIELDS height fcc_n sigma_fcc_n_fcc_n
 #! SET kerneltype gaussian
       4.13163724E-0001      1.44833887E-0002      2.52246630E-0002 
       5.86836276E-0001      8.72359830E-0001      1.71959514E-0002 
diff --git a/regtest/pamm/rt-pamm-aperiodic/colvar.reference b/regtest/pamm/rt-pamm-aperiodic/colvar.reference
@@ -1,4 +1,4 @@
-#! FIELDS time pamm.mean
+#! FIELDS time pamm-1_mean
  0.000000   0.0307
  1.000000   0.5003
  2.000000   0.0010

diff --git a/regtest/pamm/rt-pamm-aperiodic/config b/regtest/pamm/rt-pamm-aperiodic/config
@@ -1,4 +1,4 @@
 type=driver
 plumed_modules=pamm
 # this is to test a different name
-arg="--plumed plumed.dat --ixyz ncub.xyz"
+arg="--plumed plumed.dat --ixyz ncub.xyz --dump-forces forces --dump-forces-fmt %8.4f" # --debug-forces forces.num"