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
: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
^^^^^^^^^^^^^^^^^^^^^^^
* 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.
}
}
-// 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]);
}
}
}
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);
}
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);
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biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff