From: Mark Abraham Date: Wed, 16 Jun 2021 06:47:26 +0000 (+0000) Subject: Fix reporting of quadrupole moment X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=d3678ee352580cb2eb8ff65bc65b6de9d38bbcd7;p=alexxy%2Fgromacs.git Fix reporting of quadrupole moment --- diff --git a/docs/release-notes/2021/2021.3.rst b/docs/release-notes/2021/2021.3.rst index 9c3700c320..9fdd55a59c 100644 --- a/docs/release-notes/2021/2021.3.rst +++ b/docs/release-notes/2021/2021.3.rst @@ -27,6 +27,13 @@ Also enforces that this option is exclusive with other analysis modes. :issue:`4060` +Fixed gmx dipoles -quad option +"""""""""""""""""""""""""""""" + +The tool now reports correct values. + +:issue:`4080` + Fixes that affect portability ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/src/gromacs/gmxana/gmx_dipoles.cpp b/src/gromacs/gmxana/gmx_dipoles.cpp index 4f5e8f2d00..99498bb24e 100644 --- a/src/gromacs/gmxana/gmx_dipoles.cpp +++ b/src/gromacs/gmxana/gmx_dipoles.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. @@ -1400,7 +1400,7 @@ static void do_dip(const t_topology* top, rvec a, s, e; for (m = 0; (m < DIM); m++) { - gmx_stats_get_ase(mulsq, &(a[m]), &(s[m]), &(e[m])); + gmx_stats_get_ase(Qlsq[m], &(a[m]), &(s[m]), &(e[m])); } printf("\nQuadrupole moment (Debye-Ang)\n");