Remove unused thole polarization rfac parameter

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

diff --git a/src/gromacs/gmxpreprocess/convparm.cpp b/src/gromacs/gmxpreprocess/convparm.cpp
index bafd389beef3e8f175c292fffb3efab499b72c20..e8e5fc897f5aa85f7126ffa5261c383158b6327b 100644 (file)
--- a/src/gromacs/gmxpreprocess/convparm.cpp
+++ b/src/gromacs/gmxpreprocess/convparm.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.
@@ -86,9 +86,9 @@ static int round_check(real r, int limit, int ftype, const char* name)
     return i;
 }
 
-static void set_ljparams(int comb, double reppow, double v, double w, real* c6, real* c12)
+static void set_ljparams(CombinationRule comb, double reppow, double v, double w, real* c6, real* c12)
 {
-    if (comb == eCOMB_ARITHMETIC || comb == eCOMB_GEOM_SIG_EPS)
+    if (comb == CombinationRule::Arithmetic || comb == CombinationRule::GeomSigEps)
     {
         if (v >= 0)
         {
@@ -112,7 +112,11 @@ static void set_ljparams(int comb, double reppow, double v, double w, real* c6,
 /* A return value of 0 means parameters were assigned successfully,
  * returning -1 means this is an all-zero interaction that should not be added.
  */
-static int assign_param(t_functype ftype, t_iparams* newparam, gmx::ArrayRef<const real> old, int comb, double reppow)
+static int assign_param(t_functype                ftype,
+                        t_iparams*                newparam,
+                        gmx::ArrayRef<const real> old,
+                        CombinationRule           comb,
+                        double                    reppow)
 {
     bool all_param_zero = true;
 
@@ -141,9 +145,9 @@ static int assign_param(t_functype ftype, t_iparams* newparam, gmx::ArrayRef<con
     {
         case F_G96ANGLES:
             /* Post processing of input data: store cosine iso angle itself */
-            newparam->harmonic.rA  = cos(old[0] * DEG2RAD);
+            newparam->harmonic.rA  = cos(old[0] * gmx::c_deg2Rad);
             newparam->harmonic.krA = old[1];
-            newparam->harmonic.rB  = cos(old[2] * DEG2RAD);
+            newparam->harmonic.rB  = cos(old[2] * gmx::c_deg2Rad);
             newparam->harmonic.krB = old[3];
             break;
         case F_G96BONDS:
@@ -254,14 +258,6 @@ static int assign_param(t_functype ftype, t_iparams* newparam, gmx::ArrayRef<con
             newparam->thole.a      = old[0];
             newparam->thole.alpha1 = old[1];
             newparam->thole.alpha2 = old[2];
-            if ((old[1] > 0) && (old[2] > 0))
-            {
-                newparam->thole.rfac = old[0] * gmx::invsixthroot(old[1] * old[2]);
-            }
-            else
-            {
-                newparam->thole.rfac = 1;
-            }
             break;
         case F_BHAM:
             newparam->bham.a = old[0];
@@ -426,8 +422,8 @@ static int assign_param(t_functype ftype, t_iparams* newparam, gmx::ArrayRef<con
             newparam->vsite.f = old[5];
             break;
         case F_VSITE3FAD:
-            newparam->vsite.a = old[1] * cos(DEG2RAD * old[0]);
-            newparam->vsite.b = old[1] * sin(DEG2RAD * old[0]);
+            newparam->vsite.a = old[1] * cos(gmx::c_deg2Rad * old[0]);
+            newparam->vsite.b = old[1] * sin(gmx::c_deg2Rad * old[0]);
             newparam->vsite.c = old[2];
             newparam->vsite.d = old[3];
             newparam->vsite.e = old[4];
@@ -453,7 +449,7 @@ static int assign_param(t_functype ftype, t_iparams* newparam, gmx::ArrayRef<con
 static int enter_params(gmx_ffparams_t*           ffparams,
                         t_functype                ftype,
                         gmx::ArrayRef<const real> forceparams,
-                        int                       comb,
+                        CombinationRule           comb,
                         real                      reppow,
                         int                       start,
                         bool                      bAppend)
@@ -516,7 +512,7 @@ static void append_interaction(InteractionList* ilist, int type, gmx::ArrayRef<c
 
 static void enter_function(const InteractionsOfType* p,
                            t_functype                ftype,
-                           int                       comb,
+                           CombinationRule           comb,
                            real                      reppow,
                            gmx_ffparams_t*           ffparams,
                            InteractionList*          il,
@@ -525,7 +521,7 @@ static void enter_function(const InteractionsOfType* p,
 {
     int start = ffparams->numTypes();
 
-    for (auto& parm : p->interactionTypes)
+    for (const auto& parm : p->interactionTypes)
     {
         int type = enter_params(ffparams, ftype, parm.forceParam(), comb, reppow, start, bAppend);
         /* Type==-1 is used as a signal that this interaction is all-zero and should not be added. */
@@ -543,7 +539,7 @@ void convertInteractionsOfType(int                                      atnr,
                                gmx::ArrayRef<const InteractionsOfType>  nbtypes,
                                gmx::ArrayRef<const MoleculeInformation> mi,
                                const MoleculeInformation*               intermolecular_interactions,
-                               int                                      comb,
+                               CombinationRule                          comb,
                                double                                   reppow,
                                real                                     fudgeQQ,
                                gmx_mtop_t*                              mtop)