Merge branch 'v2.9'

.github/workflows/ci.yml

@@ -188,7 +188,7 @@ jobs:
          echo "$HOME/opt/bin" >> $GITHUB_PATH
     - name: Install requirements
       run: |
-        .ci/install.cppcheck 2.10.2
+        .ci/install.cppcheck 2.10.3
         # it is important that this is the same version used to generate the actual ./configure
         .ci/install.autoconf 2.69
     - name: Build astyle

CHANGES/v2.9.md

@@ -33,6 +33,9 @@ This page contains changes that will end up in 2.9
   - the \ref SAXS CV now includes a new very efficient and accurate hybrid SAXS (hySAXS) algorithm that can be activated using the keyword `ONEBEAD`.
   - a new \ref SANS CV to calculate small-angles neutron scattering has been added, including both the `ATOMISTIC` and hySAXS `ONEBEAD` approaches.
 
+- New in DRR module:
+  - The module now writes the .zgrad file for inspecting and debugging the $\boldsymbol{\xi}$-averaged spring forces.
+
 - New Patches:
   - Patch for gromacs 2023 (preliminary, in particular for replica-exchange, expanded ensemble, hrex features). 
 

regtest/drr/rt-egabf/estimator.zgrad.reference

@@ -0,0 +1,12 @@
+# 2
+# -3.14159265358979312 2.09439510239319526 3 1
+# -3.14159265358979312 2.09439510239319526 3 1
+ -2.094395102 -2.094395102 0.012486206 -0.031562202
+ -2.094395102 0.000000000 0.000000000 0.000000000
+ -2.094395102 2.094395102 0.337460176 0.437344946
+ 0.000000000 -2.094395102 0.000000000 0.000000000
+ 0.000000000 0.000000000 0.000000000 0.000000000
+ 0.000000000 2.094395102 0.000000000 0.000000000
+ 2.094395102 -2.094395102 0.417203929 0.307161099
+ 2.094395102 0.000000000 0.000000000 0.000000000
+ 2.094395102 2.094395102 0.519933017 0.629342445

regtest/drr/rt-extract/test.zgrad.reference

@@ -0,0 +1,102 @@
+# 1
+# 1.19999999999999996 0.01000000000000000 100 0
+ 1.205000000 -77.598519137
+ 1.215000000 -108.823994810
+ 1.225000000 -131.972146761
+ 1.235000000 -141.046380721
+ 1.245000000 -126.640302770
+ 1.255000000 -109.306866332
+ 1.265000000 -98.803985384
+ 1.275000000 -84.472479933
+ 1.285000000 -73.898730577
+ 1.295000000 -54.928239731
+ 1.305000000 -41.798972073
+ 1.315000000 -42.717775018
+ 1.325000000 -53.646857107
+ 1.335000000 -52.020701487
+ 1.345000000 -39.032463632
+ 1.355000000 -41.609848514
+ 1.365000000 -42.916597689
+ 1.375000000 -29.905822288
+ 1.385000000 -20.031658676
+ 1.395000000 -4.662397806
+ 1.405000000 10.483342974
+ 1.415000000 26.884286849
+ 1.425000000 39.532237591
+ 1.435000000 57.419107967
+ 1.445000000 70.463085618
+ 1.455000000 68.612646053
+ 1.465000000 73.370598492
+ 1.475000000 83.308784411
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+ 1.655000000 109.442099323
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+ 1.675000000 96.525654121
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+ 1.695000000 93.974633950
+ 1.705000000 100.761934865
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+ 2.155000000 67.210920525
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+ 2.175000000 64.220154607
+ 2.185000000 52.727370026
+ 2.195000000 46.707942044