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 f06620e5b422af31a417471baf5f36ca5d433343..e8e5fc897f5aa85f7126ffa5261c383158b6327b 100644 (file)
--- a/src/gromacs/gmxpreprocess/convparm.cpp
+++ b/src/gromacs/gmxpreprocess/convparm.cpp
@@ -145,9 +145,9 @@ static int assign_param(t_functype                ftype,
     {
         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:
@@ -258,14 +258,6 @@ static int assign_param(t_functype                ftype,
             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];
@@ -430,8 +422,8 @@ static int assign_param(t_functype                ftype,
             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];
@@ -529,7 +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. */