Remove support for implicit solvation

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / convparm.cpp

diff --git a/src/gromacs/gmxpreprocess/convparm.cpp b/src/gromacs/gmxpreprocess/convparm.cpp
index 0a2f123d115652568d67ea7e3c861ea1041f52a0..619e55b8266398e0bd7d7b957ed2880a24f612f9 100644 (file)
--- a/src/gromacs/gmxpreprocess/convparm.cpp
+++ b/src/gromacs/gmxpreprocess/convparm.cpp
@@ -3,7 +3,7 @@
  *
  * 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, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018, 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.
@@ -442,14 +442,9 @@ assign_param(t_functype ftype, t_iparams *newparam,
             newparam->cmap.cmapA = static_cast<int>(old[0]);
             newparam->cmap.cmapB = static_cast<int>(old[1]);
             break;
-        case F_GB12:
-        case F_GB13:
-        case F_GB14:
-            newparam->gb.sar  = old[0];
-            newparam->gb.st   = old[1];
-            newparam->gb.pi   = old[2];
-            newparam->gb.gbr  = old[3];
-            newparam->gb.bmlt = old[4];
+        case F_GB12_NOLONGERUSED:
+        case F_GB13_NOLONGERUSED:
+        case F_GB14_NOLONGERUSED:
             break;
         default:
             gmx_fatal(FARGS, "unknown function type %d in %s line %d",
@@ -478,26 +473,9 @@ static int enter_params(gmx_ffparams_t *ffparams, t_functype ftype,
         {
             if (ffparams->functype[type] == ftype)
             {
-                if (F_GB13 == ftype)
+                if (memcmp(&newparam, &ffparams->iparams[type], (size_t)sizeof(newparam)) == 0)
                 {
-                    /* Occasionally, the way the 1-3 reference distance is
-                     * computed can lead to non-binary-identical results, but I
-                     * don't know why. */
-                    if ((gmx_within_tol(newparam.gb.sar,  ffparams->iparams[type].gb.sar,  1e-6)) &&
-                        (gmx_within_tol(newparam.gb.st,   ffparams->iparams[type].gb.st,   1e-6)) &&
-                        (gmx_within_tol(newparam.gb.pi,   ffparams->iparams[type].gb.pi,   1e-6)) &&
-                        (gmx_within_tol(newparam.gb.gbr,  ffparams->iparams[type].gb.gbr,  1e-6)) &&
-                        (gmx_within_tol(newparam.gb.bmlt, ffparams->iparams[type].gb.bmlt, 1e-6)))
-                    {
-                        return type;
-                    }
-                }
-                else
-                {
-                    if (memcmp(&newparam, &ffparams->iparams[type], (size_t)sizeof(newparam)) == 0)
-                    {
-                        return type;
-                    }
+                    return type;
                 }
             }
         }