From: Berk Hess <hess@kth.se>
Date: Thu, 25 Feb 2021 21:16:31 +0000 (+0100)
Subject: Fix mass perturbation to dH/dlambda
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=cf9ba2a754dd74bacf3958f7874213cda9a2ec66;p=alexxy%2Fgromacs.git

Fix mass perturbation to dH/dlambda

The contribution for perturbed mass was missing in dH/dlambda.
Note that this was present in the foreign energy differences
used for the Bennett acceptance ratio method.

Also updated the incorrect reference data for tests.

Fixes #3943
---

diff --git a/docs/release-notes/2021/2021.1.rst b/docs/release-notes/2021/2021.1.rst
index d76f9fcd4a..f5a75dfc4d 100644
--- a/docs/release-notes/2021/2021.1.rst
+++ b/docs/release-notes/2021/2021.1.rst
@@ -25,6 +25,15 @@ after the call that uses the sites. Now it should work, but we have not tested t
 
 :issue:`3866`
 
+Fix mass perturbation to dH/dlambda
+"""""""""""""""""""""""""""""""""""
+
+The contribution for perturbed mass was missing in dH/dlambda.
+Note that this contribution was not missing from the foreign energy
+differences used for the Bennett acceptance ratio method.
+
+:issue:`3943`
+
 Fixes for ``gmx`` tools
 ^^^^^^^^^^^^^^^^^^^^^^^
 
diff --git a/src/gromacs/mdlib/enerdata_utils.cpp b/src/gromacs/mdlib/enerdata_utils.cpp
index 8f7cf633a9..0ebef33d1e 100644
--- a/src/gromacs/mdlib/enerdata_utils.cpp
+++ b/src/gromacs/mdlib/enerdata_utils.cpp
@@ -4,7 +4,7 @@
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
  * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
- * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -126,42 +126,38 @@ void sum_epot(const gmx_grppairener_t& grpp, real* epot)
     }
 }
 
-// Adds computed dV/dlambda contributions to the requested outputs
-static void set_dvdl_output(gmx_enerdata_t* enerd, const t_lambda& fepvals)
+// Adds computed dH/dlambda contribution i to the requested output
+static void set_dhdl_output(gmx_enerdata_t* enerd, int i, const t_lambda& fepvals)
 {
-    enerd->term[F_DVDL] = 0.0;
-    for (int i = 0; i < efptNR; i++)
+    if (fepvals.separate_dvdl[i])
     {
-        if (fepvals.separate_dvdl[i])
+        /* Translate free-energy term indices to idef term indices.
+         * Could this be done more readably/compactly?
+         */
+        int index;
+        switch (i)
         {
-            /* Translate free-energy term indices to idef term indices.
-             * Could this be done more readably/compactly?
-             */
-            int index;
-            switch (i)
-            {
-                case (efptMASS): index = F_DKDL; break;
-                case (efptCOUL): index = F_DVDL_COUL; break;
-                case (efptVDW): index = F_DVDL_VDW; break;
-                case (efptBONDED): index = F_DVDL_BONDED; break;
-                case (efptRESTRAINT): index = F_DVDL_RESTRAINT; break;
-                default: index = F_DVDL; break;
-            }
-            enerd->term[index] = enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
-            if (debug)
-            {
-                fprintf(debug, "dvdl-%s[%2d]: %f: non-linear %f + linear %f\n", efpt_names[i], i,
-                        enerd->term[index], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
-            }
+            case (efptMASS): index = F_DKDL; break;
+            case (efptCOUL): index = F_DVDL_COUL; break;
+            case (efptVDW): index = F_DVDL_VDW; break;
+            case (efptBONDED): index = F_DVDL_BONDED; break;
+            case (efptRESTRAINT): index = F_DVDL_RESTRAINT; break;
+            default: index = F_DVDL; break;
         }
-        else
+        enerd->term[index] = enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
+        if (debug)
         {
-            enerd->term[F_DVDL] += enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
-            if (debug)
-            {
-                fprintf(debug, "dvd-%sl[%2d]: %f: non-linear %f + linear %f\n", efpt_names[0], i,
-                        enerd->term[F_DVDL], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
-            }
+            fprintf(debug, "dvdl-%s[%2d]: %f: non-linear %f + linear %f\n", efpt_names[i], i,
+                    enerd->term[index], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
+        }
+    }
+    else
+    {
+        enerd->term[F_DVDL] += enerd->dvdl_lin[i] + enerd->dvdl_nonlin[i];
+        if (debug)
+        {
+            fprintf(debug, "dvd-%sl[%2d]: %f: non-linear %f + linear %f\n", efpt_names[0], i,
+                    enerd->term[F_DVDL], enerd->dvdl_nonlin[i], enerd->dvdl_lin[i]);
         }
     }
 }
@@ -226,7 +222,15 @@ void accumulatePotentialEnergies(gmx_enerdata_t* enerd, gmx::ArrayRef<const real
 
     if (fepvals)
     {
-        set_dvdl_output(enerd, *fepvals);
+        enerd->term[F_DVDL] = 0.0;
+        for (int i = 0; i < efptNR; i++)
+        {
+            // Skip kinetic terms here, as those are not available here yet
+            if (i != efptMASS)
+            {
+                set_dhdl_output(enerd, i, *fepvals);
+            }
+        }
 
         enerd->foreignLambdaTerms.finalizePotentialContributions(enerd->dvdl_lin, lambda, *fepvals);
     }
@@ -286,6 +290,9 @@ void accumulateKineticLambdaComponents(gmx_enerdata_t*           enerd,
         enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
     }
 
+    // Add computed mass dH/dlambda contribution to the requested output
+    set_dhdl_output(enerd, efptMASS, fepvals);
+
     enerd->foreignLambdaTerms.finalizeKineticContributions(enerd->term, enerd->dvdl_lin[efptMASS],
                                                            lambda, fepvals);
 
diff --git a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d.xml b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d.xml
index 18f3fd1f1e..48a4212008 100644
--- a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d.xml
+++ b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d.xml
@@ -1,157 +1,157 @@
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